From 5a2d06f25bc3ded232b292b7fd66d32a1f285c8f Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Tue, 7 Jun 2022 15:32:26 +0800 Subject: [PATCH 01/70] gint : remove old code in src_lcao --- source/src_lcao/gint_gamma.h | 135 --- source/src_lcao/gint_gamma_env.cpp | 254 ----- source/src_lcao/gint_gamma_fvl.cpp | 209 ---- source/src_lcao/gint_gamma_rho.cpp | 255 ----- source/src_lcao/gint_gamma_vl.cpp | 477 -------- source/src_lcao/gint_k.cpp | 1689 ---------------------------- source/src_lcao/gint_k_env.cpp | 306 ----- source/src_lcao/gint_k_fvl.cpp | 891 --------------- source/src_lcao/gint_k_fvl_new.cpp | 110 -- source/src_lcao/gint_k_rho.cpp | 301 ----- source/src_lcao/gint_k_vl.cpp | 265 ----- 11 files changed, 4892 deletions(-) delete mode 100644 source/src_lcao/gint_gamma.h delete mode 100644 source/src_lcao/gint_gamma_env.cpp delete mode 100644 source/src_lcao/gint_gamma_fvl.cpp delete mode 100644 source/src_lcao/gint_gamma_rho.cpp delete mode 100644 source/src_lcao/gint_gamma_vl.cpp delete mode 100644 source/src_lcao/gint_k.cpp delete mode 100644 source/src_lcao/gint_k_env.cpp delete mode 100644 source/src_lcao/gint_k_fvl.cpp delete mode 100644 source/src_lcao/gint_k_fvl_new.cpp delete mode 100644 source/src_lcao/gint_k_rho.cpp delete mode 100644 source/src_lcao/gint_k_vl.cpp diff --git a/source/src_lcao/gint_gamma.h b/source/src_lcao/gint_gamma.h deleted file mode 100644 index 3bd7e80bed..0000000000 --- a/source/src_lcao/gint_gamma.h +++ /dev/null @@ -1,135 +0,0 @@ -//========================================================= -//AUTHOR : mohan -//DATE : 2009-09-16 -//REFACTOR : Peize Lin, 2021.06.28 -//========================================================= -#ifndef GINT_GAMMA_H -#define GINT_GAMMA_H - -#include "gint_tools.h" -#include "../module_base/global_function.h" -#include "../module_base/global_variable.h" -#include "grid_technique.h" -#include "LCAO_matrix.h" -#include "../src_pw/charge.h" -#include - -//========================================================= -// ModuleBase::Integral On 3D Grids, different from Grid_Integral -// Feature : Matrix Elements Of Local Potential For -// Numerical Orbitals -//========================================================= - -class Gint_Gamma -{ - public: - - Gint_Gamma(); - ~Gint_Gamma(); - - // (1) calculate the H matrix in terms of effective potentials - void cal_vlocal( const double*const vlocal, LCAO_Matrix &lm); - - // (2) calculate charge density - void cal_rho(double*** DM_in, Charge* chr); - - // (3) calcualte the forces related to grid - void cal_force(double*** DM_in, const double*const vlocal, - ModuleBase::matrix& force, ModuleBase::matrix& stress, - const bool is_force, const bool is_stress); - - // (4) calcualte the envelope function - void cal_env(const double* wfc, double* rho); - - // (5) calculate the Mulliken charge - void cal_mulliken(double** mulliken); - -private: - - double*** DM; //pointer to LOC.DM - - int grid_index; // may delete? - int max_size; - - ///=============================== - /// Use MPI_Alltoallv to convert a grid distributed matrix - /// to 2D - block cyclic distributed matrix. - ///=============================== - int sender_index_size; - int *sender_local_index; - int sender_size; - int *sender_size_process; - int *sender_displacement_process; - double* sender_buffer; - - int receiver_index_size; - int *receiver_global_index; - int receiver_size; - int *receiver_size_process; - int *receiver_displacement_process; - double* receiver_buffer; - - // for calculation of < phi_i | Vlocal | phi_j > - // Input: vlocal[ir] - // Output: GridVlocal.ptr_2D[iw1_lo][iw2_lo] - Gint_Tools::Array_Pool gamma_vlocal(const double*const vlocal) const; - // for calculation of Mulliken charge. - void gamma_mulliken(double** mulliken); - - // for calculation of envelope functions. - void gamma_envelope(const double* wfc, double* rho);// mohan add 2011-07-01 - - void cal_meshball_vlocal( - const int na_grid, // how many atoms on this (i,j,k) grid - const int LD_pool, - const int*const block_iw, // block_iw[na_grid], index of wave functions for each block - const int*const block_size, // block_size[na_grid], number of columns of a band - const int*const block_index, // block_index[na_grid+1], count total number of atomis orbitals - const bool*const*const cal_flag, // cal_flag[GlobalC::bigpw->bxyz][na_grid], whether the atom-grid distance is larger than cutoff - const double*const vldr3, // vldr3[GlobalC::bigpw->bxyz] - const double*const*const psir_ylm, // psir_ylm[GlobalC::bigpw->bxyz][LD_pool] - const double*const*const psir_vlbr3, // psir_vlbr3[GlobalC::bigpw->bxyz][LD_pool] - const int lgd_now, - double*const*const GridVlocal) const; // GridVlocal[lgd_now][lgd_now] - - void cal_band_rho( - const int na_grid, // how many atoms on this (i,j,k) grid - const int LD_pool, - const int*const block_iw, // block_iw[na_grid], index of wave functions for each block - const int*const block_size, // block_size[na_grid], band size: number of columns of a band - const int*const block_index, // block_index[na_grid+1], count total number of atomis orbitals - const bool*const*const cal_flag, // cal_flag[GlobalC::bigpw->bxyz][na_grid], whether the atom-grid distance is larger than cutoff - const double*const*const psir_ylm, // psir_ylm[GlobalC::bigpw->bxyz][LD_pool] - const int*const vindex, // vindex[GlobalC::bigpw->bxyz] - const double*const*const*const DM, // DM[GlobalV::NSPIN][lgd_now][lgd_now] - Charge* chr) const; // rho[GlobalV::NSPIN][GlobalC::rhopw->nrxx] - - void cal_meshball_force( - const int grid_index, - const int na_grid, // how many atoms on this (i,j,k) grid - const int*const block_size, // block_size[na_grid], number of columns of a band - const int*const block_index, // block_index[na_grid+1], count total number of atomis orbitals - const double*const*const psir_vlbr3_DM, // psir_vlbr3[GlobalC::bigpw->bxyz][LD_pool] - const double*const*const dpsir_x, // psir_vlbr3[GlobalC::bigpw->bxyz][LD_pool] - const double*const*const dpsir_y, // psir_vlbr3[GlobalC::bigpw->bxyz][LD_pool] - const double*const*const dpsir_z, // psir_vlbr3[GlobalC::bigpw->bxyz][LD_pool] - ModuleBase::matrix &force - ); - - void cal_meshball_stress( - const int na_grid, // how many atoms on this (i,j,k) grid - const int*const block_index, // block_index[na_grid+1], count total number of atomis orbitals - const double*const*const psir_vlbr3_DM, - const double*const*const dpsir_xx, - const double*const*const dpsir_xy, - const double*const*const dpsir_xz, - const double*const*const dpsir_yy, - const double*const*const dpsir_yz, - const double*const*const dpsir_zz, - ModuleBase::matrix &stress - ); - - void vl_grid_to_2D(const Gint_Tools::Array_Pool& GridVlocal, LCAO_Matrix& lm); -}; - -#endif diff --git a/source/src_lcao/gint_gamma_env.cpp b/source/src_lcao/gint_gamma_env.cpp deleted file mode 100644 index 4bd4889f69..0000000000 --- a/source/src_lcao/gint_gamma_env.cpp +++ /dev/null @@ -1,254 +0,0 @@ -#include "gint_gamma.h" -#include "grid_technique.h" -#include "../module_orbital/ORB_read.h" -#include "../src_pw/global.h" -#include "../module_base/ylm.h" -#include "../module_base/timer.h" - -void Gint_Gamma::cal_env(const double* wfc, double* rho) -{ - ModuleBase::TITLE("Gint_Gamma","cal_env"); - ModuleBase::timer::tick("Gint_Gamma","cal_env"); - - this->max_size = GlobalC::GridT.max_atom; - this->gamma_envelope(wfc, rho); - - ModuleBase::timer::tick("Gint_Gamma","cal_env"); - return; -} - - -void Gint_Gamma::gamma_envelope(const double* wfc, double* rho) -{ - ModuleBase::TITLE("Grid_Integral","gamma_charge"); - - // it's a uniform grid to save orbital values, so the delta_r is a constant. - const double delta_r = GlobalC::ORB.dr_uniform; - const Numerical_Orbital_Lm* pointer; - - double*** dr; // vectors between atom and grid: [bxyz, maxsize, 3] - double** distance; // distance between atom and grid: [bxyz, maxsize] - double*** psir_ylm; - bool** cal_flag; - if(max_size!=0) - { - dr = new double**[GlobalC::bigpw->bxyz]; - distance = new double*[GlobalC::bigpw->bxyz]; - psir_ylm = new double**[GlobalC::bigpw->bxyz]; - cal_flag = new bool*[GlobalC::bigpw->bxyz]; - - for(int i=0; ibxyz; i++) - { - dr[i] = new double*[max_size]; - distance[i] = new double[max_size]; - psir_ylm[i] = new double*[max_size]; - cal_flag[i] = new bool[max_size]; - - ModuleBase::GlobalFunc::ZEROS(distance[i], max_size); - ModuleBase::GlobalFunc::ZEROS(cal_flag[i], max_size); - - for(int j=0; jbxyz]; - double v1 = 0.0; - int* vindex=new int[GlobalC::bigpw->bxyz]; - ModuleBase::GlobalFunc::ZEROS(vldr3, GlobalC::bigpw->bxyz); - ModuleBase::GlobalFunc::ZEROS(vindex, GlobalC::bigpw->bxyz); - double phi=0.0; - - const int nbx = GlobalC::GridT.nbx; - const int nby = GlobalC::GridT.nby; - const int nbz_start = GlobalC::GridT.nbzp_start; - const int nbz = GlobalC::GridT.nbzp; - - for (int i=0; igrid_index = (k-nbz_start) + j * nbz + i * nby * nbz; - - // get the value: how many atoms has orbital value on this grid. - const int size = GlobalC::GridT.how_many_atoms[ this->grid_index ]; - if(size==0) continue; - - // (1) initialized the phi * Ylm. - for (int id=0; idbxyz; ib++) - { - // meshcell_pos: z is the fastest - dr[ib][id][0] = GlobalC::GridT.meshcell_pos[ib][0] + mt[0]; - dr[ib][id][1] = GlobalC::GridT.meshcell_pos[ib][1] + mt[1]; - dr[ib][id][2] = GlobalC::GridT.meshcell_pos[ib][2] + mt[2]; - - distance[ib][id] = std::sqrt(dr[ib][id][0]*dr[ib][id][0] - + dr[ib][id][1]*dr[ib][id][1] - + dr[ib][id][2]*dr[ib][id][2]); - - if(distance[ib][id] <= GlobalC::ORB.Phi[it].getRcut()) - { - cal_flag[ib][id]=true; - } - else - { - cal_flag[ib][id]=false; - continue; - } - - std::vector ylma; - //if(distance[id] > GlobalC::GridT.orbital_rmax) continue; - if (distance[ib][id] < 1.0E-9) distance[ib][id] += 1.0E-9; - - ModuleBase::Ylm::sph_harm ( GlobalC::ucell.atoms[it].nwl, - dr[ib][id][0] / distance[ib][id], - dr[ib][id][1] / distance[ib][id], - dr[ib][id][2] / distance[ib][id], - ylma); - // these parameters are about interpolation - // because once we know the distance from atom to grid point, - // we can get the parameters we need to do interpolation and - // store them first!! these can save a lot of effort. - const double position = distance[ib][id] / delta_r; - - int ip; - double dx, dx2, dx3; - double c1, c2, c3, c4; - - ip = static_cast(position); - dx = position - ip; - dx2 = dx * dx; - dx3 = dx2 * dx; - - c3 = 3.0*dx2-2.0*dx3; - c1 = 1.0-c3; - c2 = (dx-2.0*dx2+dx3)*delta_r; - c4 = (dx3-dx2)*delta_r; - - // int ip = this->iq[id]; - // double A = ip+1.0-position/delta_r; - // double B = 1.0-A; - // double coef1 = (A*A*A-A)/6.0*delta_r*delta_r; - // double coef2 = (B*B*B-B)/6.0*delta_r*delta_r; - - Atom* atom1 = &GlobalC::ucell.atoms[it]; - for (int iw=0; iw< atom1->nw; iw++) - { - if ( atom1->iw2_new[iw] ) - { - pointer = &GlobalC::ORB.Phi[it].PhiLN( - atom1->iw2l[iw], - atom1->iw2n[iw]); - phi = c1*pointer->psi_uniform[ip]+c2*pointer->dpsi_uniform[ip] - + c3*pointer->psi_uniform[ip+1] + c4*pointer->dpsi_uniform[ip+1]; - } - psir_ylm[ib][id][iw] = phi * ylma[atom1->iw2_ylm[iw]]; - //psir_ylm[ib][id][iw] = 1;//for test - } - }// end ib - }// end id - - - int bindex = 0; - // z is the fastest, - for(int ii=0; iibx; ii++) - { - const int ipart = (i*GlobalC::bigpw->bx + ii) * GlobalC::rhopw->ny*GlobalC::rhopw->nplane; - for(int jj=0; jjby; jj++) - { - const int jpart = (j*GlobalC::bigpw->by + jj) * GlobalC::rhopw->nplane; - for(int kk=0; kkbz; kk++) - { - vindex[bindex] = (k*GlobalC::bigpw->bz + kk-GlobalC::rhopw->startz_current) + jpart + ipart; - // assert(vindex[bindex] < GlobalC::rhopw->nrxx); - ++bindex; - } - } - } - - for (int ia1=0; ia1bxyz; ib++) - { - if(cal_flag[ib][ia1]) - { - int iw1_lo = GlobalC::GridT.trace_lo[start1]; - double* psi1 = psir_ylm[ib][ia1]; - double tmp = 0.0; - for (int iw=0; iw< atom1->nw; ++iw, ++iw1_lo) - { - tmp += psi1[iw] * wfc[iw1_lo]; - }//iw - rho[ vindex[ib] ] += tmp; - }// cal_flag - }//ib - }// ia1 - - }// k - }// j - }// i - - delete[] vindex; - delete[] vldr3; - - if(max_size!=0) - { - for(int i=0; ibxyz; i++) - { - for(int j=0; jmax_size = GlobalC::GridT.max_atom; - - if(max_size) - { - const int nbx = GlobalC::GridT.nbx; - const int nby = GlobalC::GridT.nby; - const int nbz_start = GlobalC::GridT.nbzp_start; - const int nbz = GlobalC::GridT.nbzp; - const double dv = GlobalC::ucell.omega/GlobalC::rhopw->nxyz; - - const int ncyz = GlobalC::rhopw->ny*GlobalC::rhopw->nplane; // mohan add 2012-03-25 - - for (int i=0; ibx; - for (int j=0; jby; - for (int k=nbz_start; kbz-GlobalC::rhopw->startz_current; - - const int grid_index = (k-nbz_start) + j * nbz + i * nby * nbz; - - // get the value: how many atoms has orbital value on this grid. - const int na_grid = GlobalC::GridT.how_many_atoms[ grid_index ]; - if(na_grid==0) continue; - - // it's a uniform grid to save orbital values, so the delta_r is a constant. - const double delta_r = GlobalC::ORB.dr_uniform; - - // here vindex refers to local potentials - int* vindex = Gint_Tools::get_vindex(ncyz, ibx, jby, kbz); - - int * block_iw, * block_index, * block_size; - Gint_Tools::get_block_info(na_grid, grid_index, block_iw, block_index, block_size); - - //------------------------------------------------------ - // whether the atom-grid distance is larger than cutoff - //------------------------------------------------------ - bool **cal_flag = Gint_Tools::get_cal_flag(na_grid, grid_index); - - // set up band matrix psir_ylm and psir_DM - const int LD_pool = max_size*GlobalC::ucell.nwmax; - - Gint_Tools::Array_Pool psir_ylm(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_x(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_y(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_z(GlobalC::bigpw->bxyz, LD_pool); - - Gint_Tools::cal_dpsir_ylm( - na_grid, grid_index, delta_r, - block_index, block_size, - cal_flag, - psir_ylm.ptr_2D, - dpsir_ylm_x.ptr_2D, - dpsir_ylm_y.ptr_2D, - dpsir_ylm_z.ptr_2D - ); - - double *vldr3 = Gint_Tools::get_vldr3(vlocal, ncyz, ibx, jby, kbz, dv); - const Gint_Tools::Array_Pool psir_vlbr3 = Gint_Tools::get_psir_vlbr3(na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D); - const Gint_Tools::Array_Pool psir_vlbr3_DM = Gint_Tools::get_psir_vlbr3_DM(na_grid, LD_pool, block_iw, block_size, block_index, cal_flag, psir_vlbr3.ptr_2D, DM_in[GlobalV::CURRENT_SPIN]); - - if(is_force) - { - this-> cal_meshball_force(grid_index, na_grid, - block_size, block_index, - psir_vlbr3_DM.ptr_2D, - dpsir_ylm_x.ptr_2D, - dpsir_ylm_y.ptr_2D, - dpsir_ylm_z.ptr_2D, - force); - } - if(is_stress) - { - Gint_Tools::Array_Pool dpsir_ylm_xx(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_xy(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_xz(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_yy(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_yz(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_zz(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::cal_dpsirr_ylm( - na_grid, grid_index, - block_index, block_size, - cal_flag, - dpsir_ylm_x.ptr_2D, - dpsir_ylm_y.ptr_2D, - dpsir_ylm_z.ptr_2D, - dpsir_ylm_xx.ptr_2D, - dpsir_ylm_xy.ptr_2D, - dpsir_ylm_xz.ptr_2D, - dpsir_ylm_yy.ptr_2D, - dpsir_ylm_yz.ptr_2D, - dpsir_ylm_zz.ptr_2D - ); - this-> cal_meshball_stress(na_grid, block_index, - psir_vlbr3_DM.ptr_2D, - dpsir_ylm_xx.ptr_2D, - dpsir_ylm_xy.ptr_2D, - dpsir_ylm_xz.ptr_2D, - dpsir_ylm_yy.ptr_2D, - dpsir_ylm_yz.ptr_2D, - dpsir_ylm_zz.ptr_2D, - stress); - } - - free(vldr3); vldr3=nullptr; - delete[] block_iw; - delete[] block_index; - delete[] block_size; - - for(int ib=0; ibbxyz; ++ib) - free(cal_flag[ib]); - free(cal_flag); cal_flag=nullptr; - }//k - }//j - }//i - }//max_size - - - ModuleBase::timer::tick("Gint_Gamma","cal_force"); -} - -void Gint_Gamma::cal_meshball_force( - const int grid_index, - const int na_grid, // how many atoms on this (i,j,k) grid - const int*const block_size, // block_size[na_grid], number of columns of a band - const int*const block_index, // block_index[na_grid+1], count total number of atomis orbitals - const double*const*const psir_vlbr3_DM, // psir_vlbr3[GlobalC::bigpw->bxyz][LD_pool] - const double*const*const dpsir_x, // psir_vlbr3[GlobalC::bigpw->bxyz][LD_pool] - const double*const*const dpsir_y, // psir_vlbr3[GlobalC::bigpw->bxyz][LD_pool] - const double*const*const dpsir_z, // psir_vlbr3[GlobalC::bigpw->bxyz][LD_pool] - ModuleBase::matrix &force -) -{ - constexpr int inc=1; - for(int ia1=0;ia1bxyz;ib++) - { - const double rx = ddot_(&block_size[ia1], &psir_vlbr3_DM[ib][block_index[ia1]], &inc, &dpsir_x[ib][block_index[ia1]], &inc); - force(iat,0)+=rx*2.0; - const double ry = ddot_(&block_size[ia1], &psir_vlbr3_DM[ib][block_index[ia1]], &inc, &dpsir_y[ib][block_index[ia1]], &inc); - force(iat,1)+=ry*2.0; - const double rz = ddot_(&block_size[ia1], &psir_vlbr3_DM[ib][block_index[ia1]], &inc, &dpsir_z[ib][block_index[ia1]], &inc); - force(iat,2)+=rz*2.0; - - } - } - return; -} - -void Gint_Gamma::cal_meshball_stress( - const int na_grid, // how many atoms on this (i,j,k) grid - const int*const block_index, // block_index[na_grid+1], count total number of atomis orbitals - const double*const*const psir_vlbr3_DM, - const double*const*const dpsir_xx, - const double*const*const dpsir_xy, - const double*const*const dpsir_xz, - const double*const*const dpsir_yy, - const double*const*const dpsir_yz, - const double*const*const dpsir_zz, - ModuleBase::matrix &stress -) -{ - constexpr int inc=1; - for(int ib=0; ibbxyz; ++ib) - { - const double rxx = ddot_(&block_index[na_grid], psir_vlbr3_DM[ib], &inc, dpsir_xx[ib], &inc); - stress(0,0)+=rxx*2.0; - const double rxy = ddot_(&block_index[na_grid], psir_vlbr3_DM[ib], &inc, dpsir_xy[ib], &inc); - stress(0,1)+=rxy*2.0; - const double rxz = ddot_(&block_index[na_grid], psir_vlbr3_DM[ib], &inc, dpsir_xz[ib], &inc); - stress(0,2)+=rxz*2.0; - const double ryy = ddot_(&block_index[na_grid], psir_vlbr3_DM[ib], &inc, dpsir_yy[ib], &inc); - stress(1,1)+=ryy*2.0; - const double ryz = ddot_(&block_index[na_grid], psir_vlbr3_DM[ib], &inc, dpsir_yz[ib], &inc); - stress(1,2)+=ryz*2.0; - const double rzz = ddot_(&block_index[na_grid], psir_vlbr3_DM[ib], &inc, dpsir_zz[ib], &inc); - stress(2,2)+=rzz*2.0; - } - return; -} \ No newline at end of file diff --git a/source/src_lcao/gint_gamma_rho.cpp b/source/src_lcao/gint_gamma_rho.cpp deleted file mode 100644 index ee9c6ece98..0000000000 --- a/source/src_lcao/gint_gamma_rho.cpp +++ /dev/null @@ -1,255 +0,0 @@ -//========================================================= -//REFACTOR : Peize Lin, 2021.06.28 -//========================================================= -#include "gint_gamma.h" -#include "gint_tools.h" -#include "grid_technique.h" -#include "../module_orbital/ORB_read.h" -#include "../src_pw/global.h" -#include "../module_base/blas_connector.h" -#include "../src_parallel/parallel_reduce.h" -#include "../module_base/timer.h" - -#include "global_fp.h" // mohan add 2021-01-30 - -#ifdef _OPENMP -#include -#endif - -#ifdef __MKL -#include -#endif - -// can be done by GPU -void Gint_Gamma::cal_band_rho( - const int na_grid, // how many atoms on this (i,j,k) grid - const int LD_pool, - const int*const block_iw, // block_iw[na_grid], index of wave functions for each block - const int*const block_size, // block_size[na_grid], band size: number of columns of a band - const int*const block_index, // block_index[na_grid+1], count total number of atomis orbitals - const bool*const*const cal_flag, // cal_flag[GlobalC::bigpw->bxyz][na_grid], whether the atom-grid distance is larger than cutoff - const double*const*const psir_ylm, // psir_ylm[GlobalC::bigpw->bxyz][LD_pool] - const int*const vindex, // vindex[GlobalC::bigpw->bxyz] - const double*const*const*const DM, // DM[GlobalV::NSPIN][lgd_now][lgd_now] - Charge* chr) const // rho[GlobalV::NSPIN][GlobalC::rhopw->nrxx] -{ - //parameters for dsymm, dgemm and ddot - constexpr char side='L', uplo='U'; - constexpr char transa='N', transb='N'; - constexpr double alpha_symm=1, alpha_gemm=2, beta=1; - constexpr int inc=1; - - for(int is=0; is psir_DM(GlobalC::bigpw->bxyz, LD_pool); - ModuleBase::GlobalFunc::ZEROS(psir_DM.ptr_1D, GlobalC::bigpw->bxyz*LD_pool); - - for (int ia1=0; ia1bxyz; ++ib) - { - if(cal_flag[ib][ia1]) - { - first_ib=ib; - break; - } - } - for(int ib=GlobalC::bigpw->bxyz-1; ib>=0; --ib) - { - if(cal_flag[ib][ia1]) - { - last_ib=ib+1; - break; - } - } - const int ib_length=last_ib-first_ib; - if(ib_length<=0) continue; - - int cal_num=0; - for(int ib=first_ib; ibib_length/4) - { - dsymm_(&side, &uplo, &block_size[ia1], &ib_length, - &alpha_symm, &DM[is][iw1_lo][iw1_lo], &GlobalC::GridT.lgd, - &psir_ylm[first_ib][block_index[ia1]], &LD_pool, - &beta, &psir_DM.ptr_2D[first_ib][block_index[ia1]], &LD_pool); - } - else - { - // int k=1; - for(int ib=first_ib; ibbxyz; ++ib) - { - if(cal_flag[ib][ia1] && cal_flag[ib][ia2]) - { - first_ib=ib; - break; - } - } - for(int ib=GlobalC::bigpw->bxyz-1; ib>=0; --ib) - { - if(cal_flag[ib][ia1] && cal_flag[ib][ia2]) - { - last_ib=ib+1; - break; - } - } - const int ib_length=last_ib-first_ib; - if(ib_length<=0) continue; - - int cal_pair_num=0; - for(int ib=first_ib; ibib_length/4) - { - dgemm_(&transa, &transb, &block_size[ia2], &ib_length, &block_size[ia1], - &alpha_gemm, &DM[is][iw1_lo][iw2_lo], &GlobalC::GridT.lgd, - &psir_ylm[first_ib][block_index[ia1]], &LD_pool, - &beta, &psir_DM.ptr_2D[first_ib][block_index[ia2]], &LD_pool); - } - else - { - for(int ib=first_ib; ibrho[is]; - for(int ib=0; ibbxyz; ++ib) - { - const double r = ddot_(&block_index[na_grid], psir_ylm[ib], &inc, psir_DM.ptr_2D[ib], &inc); - const int grid = vindex[ib]; - rhop[grid] += r; - } - } // end is -} - -// calculate charge density -void Gint_Gamma::cal_rho(double*** DM_in, Charge* chr) -{ - ModuleBase::TITLE("Gint_Gamma","cal_rho"); - ModuleBase::timer::tick("Gint_Gamma","cal_rho"); - - max_size = GlobalC::GridT.max_atom; - - if(max_size) - { -#ifdef __MKL - const int mkl_threads = mkl_get_max_threads(); - mkl_set_num_threads(std::max(1,mkl_threads/GlobalC::GridT.nbx)); // Peize Lin update 2021.01.20 -#endif - -#ifdef _OPENMP - #pragma omp parallel -#endif - { - const int nbx = GlobalC::GridT.nbx; - const int nby = GlobalC::GridT.nby; - const int nbz_start = GlobalC::GridT.nbzp_start; - const int nbz = GlobalC::GridT.nbzp; - - const int ncyz = GlobalC::rhopw->ny*GlobalC::rhopw->nplane; // mohan add 2012-03-25 - - // it's a uniform grid to save orbital values, so the delta_r is a constant. - const double delta_r = GlobalC::ORB.dr_uniform; -#ifdef _OPENMP - #pragma omp for -#endif - for (int i=0; ibx; - for (int j=0; jby; - for (int k=nbz_start; kbz-GlobalC::rhopw->startz_current; - - const int grid_index = (k-nbz_start) + j * nbz + i * nby * nbz; - - // get the value: how many atoms has orbital value on this grid. - const int na_grid = GlobalC::GridT.how_many_atoms[ grid_index ]; - if(na_grid==0) continue; - - // here vindex refers to local potentials - int* vindex = Gint_Tools::get_vindex(ncyz, ibx, jby, kbz); - - int * block_iw, * block_index, * block_size; - Gint_Tools::get_block_info(na_grid, grid_index, block_iw, block_index, block_size); - - //------------------------------------------------------ - // whether the atom-grid distance is larger than cutoff - //------------------------------------------------------ - bool **cal_flag = Gint_Tools::get_cal_flag(na_grid, grid_index); - - // set up band matrix psir_ylm and psir_DM - const int LD_pool = max_size*GlobalC::ucell.nwmax; - - Gint_Tools::Array_Pool psir_ylm(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::cal_psir_ylm( - na_grid, grid_index, delta_r, - block_index, block_size, - cal_flag, - psir_ylm.ptr_2D); - - this->cal_band_rho(na_grid, LD_pool, block_iw, block_size, block_index, - cal_flag, psir_ylm.ptr_2D, vindex, DM_in, chr); - - free(vindex); vindex=nullptr; - delete[] block_iw; - delete[] block_index; - delete[] block_size; - - for(int ib=0; ibbxyz; ++ib) - free(cal_flag[ib]); - free(cal_flag); cal_flag=nullptr; - }// k - }// j - }// i - } // end of #pragma omp parallel - -#ifdef __MKL - mkl_set_num_threads(mkl_threads); -#endif - } // end of if(max_size) - - ModuleBase::timer::tick("Gint_Gamma","cal_rho"); - return; -} diff --git a/source/src_lcao/gint_gamma_vl.cpp b/source/src_lcao/gint_gamma_vl.cpp deleted file mode 100644 index 66e4081bb2..0000000000 --- a/source/src_lcao/gint_gamma_vl.cpp +++ /dev/null @@ -1,477 +0,0 @@ -//========================================================= -//REFACTOR : Peize Lin, 2021.06.28 -//========================================================= -#include "gint_gamma.h" -#include "gint_tools.h" -#include "grid_technique.h" -#include "../module_orbital/ORB_read.h" -#include "../src_pw/global.h" -#include "../module_base/blas_connector.h" -#include "../module_base/memory.h" -#include "../module_base/timer.h" - -#include "global_fp.h" // mohan add 2021-01-30 - -#ifdef _OPENMP -#include -#endif - -#ifdef __MKL -#include -#endif - -extern "C" -{ - void Cblacs_gridinfo(int icontxt, int* nprow, int *npcol, int *myprow, int *mypcol); - void Cblacs_pinfo(int *myid, int *nprocs); - void Cblacs_pcoord(int icontxt, int pnum, int *prow, int *pcol); -} - -void Gint_Gamma::cal_meshball_vlocal( - const int na_grid, // how many atoms on this (i,j,k) grid - const int LD_pool, - const int*const block_iw, // block_iw[na_grid], index of wave functions for each block - const int*const block_size, // block_size[na_grid], number of columns of a band - const int*const block_index, // block_index[na_grid+1], count total number of atomis orbitals - const bool*const*const cal_flag, // cal_flag[GlobalC::bigpw->bxyz][na_grid], whether the atom-grid distance is larger than cutoff - const double*const vldr3, // vldr3[GlobalC::bigpw->bxyz] - const double*const*const psir_ylm, // psir_ylm[GlobalC::bigpw->bxyz][LD_pool] - const double*const*const psir_vlbr3, // psir_vlbr3[GlobalC::bigpw->bxyz][LD_pool] - const int lgd_now, - double*const*const GridVlocal) const // GridVlocal[lgd_now][lgd_now] -{ - const char transa='N', transb='T'; - const double alpha=1, beta=1; - - for(int ia1=0; ia1bxyz; ++ib) - { - if(cal_flag[ib][ia1] && cal_flag[ib][ia2]) - { - first_ib=ib; - break; - } - } - int last_ib=0; - for(int ib=GlobalC::bigpw->bxyz-1; ib>=0; --ib) - { - if(cal_flag[ib][ia1] && cal_flag[ib][ia2]) - { - last_ib=ib+1; - break; - } - } - const int ib_length = last_ib-first_ib; - if(ib_length<=0) continue; - - int cal_pair_num=0; - for(int ib=first_ib; ibib_length/4) - { - dgemm_(&transa, &transb, &n, &m, &ib_length, &alpha, - &psir_vlbr3[first_ib][block_index[ia2]], &LD_pool, - &psir_ylm[first_ib][block_index[ia1]], &LD_pool, - &beta, &GridVlocal[iw1_lo][iw2_lo], &lgd_now); - } - else - { - for(int ib=first_ib; ib= GlobalV::NLOCAL) - continue; - int lrow = GlobalC::GridT.trace_lo[grow]; - if (lrow < 0) - continue; - - for(int icol=0, gcol=0; gcol= GlobalV::NLOCAL) - continue; - int lcol = GlobalC::GridT.trace_lo[gcol]; - if (lcol < 0) - continue; - s_global_index[pos]=grow; - s_global_index[pos+1]=gcol; - s_local_index[pos]=lrow; - s_local_index[pos+1]=lcol; - pos+=2; - } - } - s_siz_pro[iproc]=pos-s_dis_pro[iproc]; - } - - MPI_Alltoall(s_siz_pro, 1, MPI_INT, - r_siz_pro, 1, MPI_INT, comm_2D); - - r_index_siz=r_siz_pro[0]; - r_dis_pro[0]=0; - for(int i=1; i -// Input: vlocal[ir] -// Output: GridVlocal.ptr_2D[iw1_lo][iw2_lo] -Gint_Tools::Array_Pool Gint_Gamma::gamma_vlocal(const double*const vlocal) const // Peize Lin update OpenMP 2020.09.27 -{ - ModuleBase::TITLE("Gint_Gamma","gamma_vlocal"); - ModuleBase::timer::tick("Gint_Gamma","gamma_vlocal"); - - Gint_Tools::Array_Pool GridVlocal(GlobalC::GridT.lgd, GlobalC::GridT.lgd); - ModuleBase::GlobalFunc::ZEROS(GridVlocal.ptr_1D, GlobalC::GridT.lgd*GlobalC::GridT.lgd); - ModuleBase::Memory::record("Gint_Gamma","GridVlocal",GlobalC::GridT.lgd*GlobalC::GridT.lgd,"double"); - -#ifdef __MKL - const int mkl_threads = mkl_get_max_threads(); - mkl_set_num_threads(std::max(1,mkl_threads/GlobalC::GridT.nbx)); // Peize Lin update 2021.01.20 -#endif - -#ifdef _OPENMP - #pragma omp parallel -#endif - { - //OUT(GlobalV::ofs_running, "start calculate gamma_vlocal"); - - // it's a uniform grid to save orbital values, so the delta_r is a constant. - const double delta_r=GlobalC::ORB.dr_uniform; - - const int nbx=GlobalC::GridT.nbx; - const int nby=GlobalC::GridT.nby; - const int nbz_start=GlobalC::GridT.nbzp_start; - const int nbz=GlobalC::GridT.nbzp; - - const int ncyz=GlobalC::rhopw->ny*GlobalC::rhopw->nplane; - - const int lgd_now=GlobalC::GridT.lgd; - if(max_size>0 && lgd_now>0) - { - //------------------------------------------------------ - // - //------------------------------------------------------ - Gint_Tools::Array_Pool GridVlocal_thread(lgd_now, lgd_now); - ModuleBase::GlobalFunc::ZEROS(GridVlocal_thread.ptr_1D, lgd_now*lgd_now); - ModuleBase::Memory::record("Gint_Gamma","GridVlocal_therad",lgd_now*lgd_now,"double"); - - const int LD_pool = max_size*GlobalC::ucell.nwmax; - const double dv = GlobalC::ucell.omega/GlobalC::rhopw->nxyz; - -#ifdef _OPENMP - #pragma omp for -#endif - for (int i=0; i< nbx; i++) - { - const int ibx=i*GlobalC::bigpw->bx; - for (int j=0; jby; - for (int k=nbz_start; kbz-GlobalC::rhopw->startz_current; - - int * block_iw, * block_index, * block_size; - Gint_Tools::get_block_info(na_grid, grid_index, block_iw, block_index, block_size); - //------------------------------------------------------ - // whether the atom-grid distance is larger than cutoff - //------------------------------------------------------ - bool **cal_flag = Gint_Tools::get_cal_flag(na_grid, grid_index); - - //------------------------------------------------------------------ - // compute atomic basis phi(r) with both radial and angular parts - //------------------------------------------------------------------ - Gint_Tools::Array_Pool psir_ylm(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::cal_psir_ylm( - na_grid, grid_index, delta_r, - block_index, block_size, - cal_flag, - psir_ylm.ptr_2D); - - //------------------------------------------------------------------ - // extract the local potentials. - //------------------------------------------------------------------ - double *vldr3 = Gint_Tools::get_vldr3(vlocal, ncyz, ibx, jby, kbz, dv); - - const Gint_Tools::Array_Pool psir_vlbr3 = Gint_Tools::get_psir_vlbr3( - na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D); - - //------------------------------------------------------------------ - // calculate - //------------------------------------------------------------------ - this->cal_meshball_vlocal( - na_grid, LD_pool, block_iw, block_size, block_index, cal_flag, - vldr3, psir_ylm.ptr_2D, psir_vlbr3.ptr_2D, lgd_now, GridVlocal_thread.ptr_2D); - - free(vldr3); vldr3=nullptr; - delete[] block_iw; - delete[] block_index; - delete[] block_size; - - for(int ib=0; ibbxyz; ++ib) - free(cal_flag[ib]); - free(cal_flag); cal_flag=nullptr; - }// k - }// j - }// i - -#ifdef _OPENMP - #pragma omp critical(cal_vl) -#endif - { - for (int i=0; i0 && lgd_now>0) - } // end of #pragma omp parallel - -#ifdef __MKL - mkl_set_num_threads(mkl_threads); -#endif - - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "temp variables are deleted"); - ModuleBase::timer::tick("Gint_Gamma","gamma_vlocal"); -#ifdef __MPI - MPI_Barrier(MPI_COMM_WORLD); -#endif - ModuleBase::timer::tick("Gint_Gamma","distri_vl"); - - return GridVlocal; -} - -void Gint_Gamma::vl_grid_to_2D(const Gint_Tools::Array_Pool &GridVlocal, LCAO_Matrix &lm) -{ - // setup send buffer and receive buffer size - // OUT(GlobalV::ofs_running, "Start transforming vlocal from grid distribute to 2D block"); - if(GlobalC::CHR.get_new_e_iteration()) - { - ModuleBase::timer::tick("Gint_Gamma","distri_vl_index"); - #ifdef __MPI - setBufferParameter(lm.ParaV->comm_2D, lm.ParaV->blacs_ctxt, lm.ParaV->nb, - this->sender_index_size, this->sender_local_index, - this->sender_size_process, this->sender_displacement_process, - this->sender_size, this->sender_buffer, - this->receiver_index_size, this->receiver_global_index, - this->receiver_size_process, this->receiver_displacement_process, - this->receiver_size, this->receiver_buffer); - #endif - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "vlocal exchange index is built"); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "buffer size(M):", (this->sender_size+this->receiver_size)*sizeof(double)/1024/1024); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "buffer index size(M):", (this->sender_index_size+this->receiver_index_size)*sizeof(int)/1024/1024); - ModuleBase::timer::tick("Gint_Gamma","distri_vl_index"); - } - - ModuleBase::timer::tick("Gint_Gamma","distri_vl_value"); - - // put data to send buffer - for(int i=0; isender_index_size; i+=2) - { - const int irow=this->sender_local_index[i]; - const int icol=this->sender_local_index[i+1]; - if(irow<=icol) - { - this->sender_buffer[i/2]=GridVlocal.ptr_2D[irow][icol]; - } - else - { - this->sender_buffer[i/2]=GridVlocal.ptr_2D[icol][irow]; - } - } - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "vlocal data are put in sender_buffer, size(M):", this->sender_size*8/1024/1024); - - // use mpi_alltoall to get local data - #ifdef __MPI - MPI_Alltoallv(this->sender_buffer, this->sender_size_process, this->sender_displacement_process, MPI_DOUBLE, - this->receiver_buffer, this->receiver_size_process, - this->receiver_displacement_process, MPI_DOUBLE, lm.ParaV->comm_2D); - #endif - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "vlocal data are exchanged, received size(M):", this->receiver_size*8/1024/1024); - - // put local data to H matrix - for(int i=0; ireceiver_index_size; i+=2) - { - const int g_row=this->receiver_global_index[i]; - const int g_col=this->receiver_global_index[i+1]; - // if(g_col<0 || g_col>=GlobalV::NLOCAL||g_row<0 || g_row>=GlobalV::NLOCAL) - // { - // OUT(GlobalV::ofs_running, "index error, i:", i); - // OUT(GlobalV::ofs_running, "index：", this->receiver_global_index[i]); - // OUT(GlobalV::ofs_running, "g_col:", g_col); - // OUT(GlobalV::ofs_running, "g_col:", g_col); - // } - lm.set_HSgamma(g_row,g_col,this->receiver_buffer[i/2],'L', lm.Hloc.data()); - } - - ModuleBase::timer::tick("Gint_Gamma","distri_vl_value"); - ModuleBase::timer::tick("Gint_Gamma","distri_vl"); -} - -// calculate the H matrix in terms of effective potentials -void Gint_Gamma::cal_vlocal( - const double*const vlocal, - LCAO_Matrix &lm) -{ - ModuleBase::TITLE("Gint_Gamma","cal_vlocal"); - ModuleBase::timer::tick("Gint_Gamma", "cal_vlocal" - ); - - this->max_size = GlobalC::GridT.max_atom; - const Gint_Tools::Array_Pool GridVlocal = this->gamma_vlocal(vlocal); - vl_grid_to_2D(GridVlocal, lm); - - ModuleBase::timer::tick("Gint_Gamma","cal_vlocal"); -} diff --git a/source/src_lcao/gint_k.cpp b/source/src_lcao/gint_k.cpp deleted file mode 100644 index 64498bbf02..0000000000 --- a/source/src_lcao/gint_k.cpp +++ /dev/null @@ -1,1689 +0,0 @@ -#include "../module_base/global_function.h" -#include "../module_base/global_variable.h" -#include "../src_parallel/parallel_reduce.h" -#include "gint_k.h" -#include "../module_orbital/ORB_read.h" -#include "grid_technique.h" -#include "../module_base/ylm.h" -#include "../src_pw/global.h" -#include "global_fp.h" // mohan add 2021-01-30 -#include "../module_base/memory.h" -#include "../module_base/timer.h" - -Gint_k::Gint_k() -{ - ik_now = 0; - pvpR_alloc_flag = false; - spin_now = -1; // for a start value, must not equal 1,2 or 4. -} - -Gint_k::~Gint_k() -{ - -} - -void Gint_k::reset_spin(const int &spin_now_in) -{ - this->spin_now = spin_now_in; - return; -} - - - - -void Gint_k::allocate_pvpR(void) -{ - ModuleBase::TITLE("Gint_k","allocate_pvpR"); - - if(this->pvpR_alloc_flag) - { - return; //Liuxh add, 20181012 - ModuleBase::WARNING_QUIT("Gint_k::allocate_pvpR","pvpR has been allocated!"); - } - - //xiaohui modify 2015-05-30 - // the number of matrix element is GlobalC::GridT.nnrg. - this->pvpR_reduced = new double*[GlobalV::NSPIN]; - for(int is =0;ispvpR_reduced[is] = new double[GlobalC::GridT.nnrg]; - ModuleBase::GlobalFunc::ZEROS( pvpR_reduced[is], GlobalC::GridT.nnrg); - } - - double mem = ModuleBase::Memory::record("allocate_pvpR", "pvpR_reduced", GlobalC::GridT.nnrg * GlobalV::NSPIN , "double"); - - if(GlobalV::OUT_LEVEL != "m") - { - GlobalV::ofs_running << " Memory of pvpR : " << mem << " MB" << std::endl; - } - - if( mem > 800 ) - { - GlobalV::ofs_warning << " memory for pvpR = " << mem << std::endl; - GlobalV::ofs_warning << " which is larger than 800 MB ! " << std::endl; - ModuleBase::WARNING_QUIT("Gint_k","allocate_pvpR"); - } - - this->pvpR_alloc_flag = true; - return; -} - - - -void Gint_k::destroy_pvpR(void) -{ - ModuleBase::TITLE("Gint_k","destroy_pvpR"); - - if(!pvpR_alloc_flag) - { - ModuleBase::WARNING_QUIT("Gint_k::destroy_pvpR"," matrix has not been allocated yet!"); - } - - for(int is =0;ispvpR_alloc_flag = false; - return; -} - -// fold the * DM(R) to -// calculate the force. -// fold the * DM(R) to -// calculate the stress. -void Gint_k::folding_force( - const bool isforce, - const bool isstress, - ModuleBase::matrix& fvl_dphi, - ModuleBase::matrix& svl_dphi, - double* pvdpx, - double* pvdpy, - double* pvdpz, - double* pvdp11, - double* pvdp22, - double* pvdp33, - double* pvdp12, - double* pvdp13, - double* pvdp23) -{ - ModuleBase::TITLE("Gint_k","folding_force"); - if(!isforce&&!isstress) return; - - const int lgd = GlobalC::GridT.lgd; - - if(isforce) - { - ModuleBase::timer::tick("Gint_k","folding_force"); - - double** ppx; - double** ppy; - double** ppz; - if(lgd>0) - { - ppx = new double*[lgd]; - ppy = new double*[lgd]; - ppz = new double*[lgd]; - for(int i=0; i tau1, dtau; - for(int T1=0; T1na; ++I1) - { - const int iat = GlobalC::ucell.itia2iat(T1,I1); - if(GlobalC::GridT.in_this_processor[iat]) - { - assert( lgd > 0 ); - - const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); - // get the start positions of elements. - const int DM_start = GlobalC::GridT.nlocstartg[iat]; - // get the coordinates of adjacent atoms. - tau1 = atom1->tau[I1]; - //GlobalC::GridD.Find_atom(tau1); - GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); - // search for the adjacent atoms. - int nad = 0; - for (int ad = 0; ad < GlobalC::GridD.getAdjacentNum()+1; ++ad) - { - // get iat2 - const int T2 = GlobalC::GridD.getType(ad); - const int I2 = GlobalC::GridD.getNatom(ad); - - const ModuleBase::Vector3 tau2 = GlobalC::GridD.getAdjacentTau(ad); - const int iat2 = GlobalC::ucell.itia2iat(T2, I2); - if(GlobalC::GridT.in_this_processor[iat2]) - { - Atom* atom2 = &GlobalC::ucell.atoms[T2]; - dtau = GlobalC::GridD.getAdjacentTau(ad) - tau1; - double distance = dtau.norm() * GlobalC::ucell.lat0; - double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut(); - if(distance < rcut) - { - const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); - - //index for iteration below - const int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; - const int* iw2_end = iw2_lo + atom2->nw; - - int ixxx = DM_start + GlobalC::GridT.find_R2st[iat][nad]; - for(int iw=0; iwnw; iw++) - { - const int iw_all = start1+iw; - const int iw_local = GlobalC::GridT.trace_lo[iw_all]; - // iw1_lo - double *vijx = ppx[iw_local]; - double *vijy = ppy[iw_local]; - double *vijz = ppz[iw_local]; - - //just fold R to normal matrix. - double *vRx = &pvdpx[ixxx]; - double *vRy = &pvdpy[ixxx]; - double *vRz = &pvdpz[ixxx]; - - for(auto iteration=iw2_lo; iterationnw; - } - ++nad; - }//end distance=0) - { - //GlobalV::ofs_running << " i=" << i << " mug=" << mug << std::endl; - for(int j=0; j=0) - { - const int index = 3*j; - tmp[index] = ppx[mug][nug]; - tmp[index+1] = ppy[mug][nug]; - tmp[index+2] = ppz[mug][nug]; - } - } - } - // collect the matrix after folding. - Parallel_Reduce::reduce_double_pool( tmp, GlobalV::NLOCAL*3 ); - for (int j=0; jLM->ParaV->in_this_processor(i,j)) - { - continue; - } - const int iat = GlobalC::ucell.iwt2iat[i]; - const int index = 3*j; - fvl_dphi(iat,0) += 2.0*tmp[index]; - fvl_dphi(iat,1) += 2.0*tmp[index+1]; - fvl_dphi(iat,2) += 2.0*tmp[index+2]; - } - } - delete[] tmp; - - if(lgd > 0) - { - //------------------------- - // delete the tmp matrix. - //------------------------- - for(int i=0; i0) - { - pp11 = new double*[lgd]; - pp22 = new double*[lgd]; - pp33 = new double*[lgd]; - pp12 = new double*[lgd]; - pp13 = new double*[lgd]; - pp23 = new double*[lgd]; - for(int i=0; i tau1, dtau; - for(int T1=0; T1na; ++I1) - { - const int iat = GlobalC::ucell.itia2iat(T1,I1); - if(GlobalC::GridT.in_this_processor[iat]) - { - assert( lgd > 0 ); - - const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); - // get the start positions of elements. - const int DM_start = GlobalC::GridT.nlocstartg[iat]; - // get the coordinates of adjacent atoms. - tau1 = atom1->tau[I1]; - //GlobalC::GridD.Find_atom(tau1); - GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); - // search for the adjacent atoms. - int nad = 0; - for (int ad = 0; ad < GlobalC::GridD.getAdjacentNum()+1; ++ad) - { - // get iat2 - const int T2 = GlobalC::GridD.getType(ad); - const int I2 = GlobalC::GridD.getNatom(ad); - - const ModuleBase::Vector3 tau2 = GlobalC::GridD.getAdjacentTau(ad); - const int iat2 = GlobalC::ucell.itia2iat(T2, I2); - if(GlobalC::GridT.in_this_processor[iat2]) - { - Atom* atom2 = &GlobalC::ucell.atoms[T2]; - dtau = GlobalC::GridD.getAdjacentTau(ad) - tau1; - double distance2 = dtau.norm2() * pow(GlobalC::ucell.lat0, 2.0); - double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut(); - if(distance2 < pow(rcut,2.0)) - { - const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); - - //index for iteration below - const int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; - const int* iw2_end = iw2_lo + atom2->nw; - - int ixxx = DM_start + GlobalC::GridT.find_R2st[iat][nad]; - for(int iw=0; iwnw; iw++) - { - const int iw_all = start1+iw; - const int iw_local = GlobalC::GridT.trace_lo[iw_all]; - - double *vij11 = pp11[iw_local]; - double *vij22 = pp22[iw_local]; - double *vij33 = pp33[iw_local]; - double *vij12 = pp12[iw_local]; - double *vij13 = pp13[iw_local]; - double *vij23 = pp23[iw_local]; - - double *vR11 = &pvdp11[ixxx]; - double *vR22 = &pvdp22[ixxx]; - double *vR33 = &pvdp33[ixxx]; - double *vR12 = &pvdp12[ixxx]; - double *vR13 = &pvdp13[ixxx]; - double *vR23 = &pvdp23[ixxx]; - - for(auto iteration=iw2_lo; iterationnw; - } - ++nad; - }//end distance=0) - { - //GlobalV::ofs_running << " i=" << i << " mug=" << mug << std::endl; - for(int j=0; j=0) - { - const int index1 = 6*j; - tmp1[index1] = pp11[mug][nug]; - tmp1[index1+1] = pp22[mug][nug]; - tmp1[index1+2] = pp33[mug][nug]; - tmp1[index1+3] = pp12[mug][nug]; - tmp1[index1+4] = pp13[mug][nug]; - tmp1[index1+5] = pp23[mug][nug]; - - } - } - } - // collect the matrix after folding. - Parallel_Reduce::reduce_double_pool( tmp1, GlobalV::NLOCAL*6 ); - for (int j=0; jLM->ParaV->in_this_processor(i,j)) - { - continue; - } - const int index1 = 6*j; - svl_dphi(0,0) -= 2.0*tmp1[index1]; - svl_dphi(1,1) -= 2.0*tmp1[index1+1]; - svl_dphi(2,2) -= 2.0*tmp1[index1+2]; - svl_dphi(0,1) -= 2.0*tmp1[index1+3]; - svl_dphi(0,2) -= 2.0*tmp1[index1+4]; - svl_dphi(1,2) -= 2.0*tmp1[index1+5]; - } - } - - delete[] tmp1; - - if(lgd > 0) - { - //------------------------- - // delete the tmp matrix. - //------------------------- - for(int i=0; i ? - // Because the (i,j) is different for T+Vnl and Vlocal - // The first part is due to 2D division of H and S matrix, - // The second part is due to real space division. - // - // here we construct a temporary matrix to store the - // matrix element < phi_0 | Vlocal | phi_R > - //################################################################# - this->ik_now = ik; - this->pvp = new std::complex*[GlobalC::GridT.lgd]; - for(int i=0; ipvp[i] = new std::complex[GlobalC::GridT.lgd]; - ModuleBase::GlobalFunc::ZEROS( this->pvp[i], GlobalC::GridT.lgd); - } - - int lgd = 0; - ModuleBase::Vector3 tau1, dtau, dR; - for(int T1=0; T1 within range - // mohan note 2012-07-06 - if(distance < rcut) - { - const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); - - // calculate the distance between iat1 and iat2. - // ModuleBase::Vector3 dR = GlobalC::GridD.getAdjacentTau(ad) - tau1; - dR.x = GlobalC::GridD.getBox(ad).x; - dR.y = GlobalC::GridD.getBox(ad).y; - dR.z = GlobalC::GridD.getBox(ad).z; - - // calculate the phase factor exp(ikR). - const double arg = (GlobalC::kv.kvec_d[ this->ik_now ] * dR) * ModuleBase::TWO_PI; - std::complex phase = std::complex(cos(arg), sin(arg)); - int ixxx = DM_start + GlobalC::GridT.find_R2st[iat][nad]; - for(int iw=0; iwnw; iw++) - { - // iw1_lo - std::complex *vij = this->pvp[GlobalC::GridT.trace_lo[start1+iw]]; - - - int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; - int* iw2_end = iw2_lo + atom2->nw; - - // get the (R) Hamiltonian. - double *vijR = &pvpR_reduced[0][ixxx]; - for(; iw2_lonw; - ++lgd; - } - - ++nad; - }// end distane* tmp; - for (int i=0; i[GlobalV::NLOCAL]; - ModuleBase::GlobalFunc::ZEROS(tmp, GlobalV::NLOCAL); - const int mug = GlobalC::GridT.trace_lo[i]; - // if the row element is on this processor. - if (mug >= 0) - { - for (int j=0; j=0) - { - if (mug <= nug) - { - // pvp is symmetric, only half is calculated. - tmp[j] = this->pvp[mug][nug]; - } - else - { - // need to get elements from the other half. - // I have question on this! 2011-02-22 - tmp[j] = conj(this->pvp[nug][mug]); - } - } - } - } - // collect the matrix after folding. - Parallel_Reduce::reduce_complex_double_pool( tmp, GlobalV::NLOCAL ); - - //----------------------------------------------------- - // NOW! Redistribute the Hamiltonian matrix elements - // according to the HPSEPS's 2D distribution methods. - //----------------------------------------------------- - for (int j=0; jLM->ParaV->in_this_processor(i,j)) - { - continue; - } - // set the matrix value. - this->LM->set_HSk(i,j,tmp[j],'L'); - } - delete[] tmp; - } - - // delete the tmp matrix. - for(int i=0; iik_now = ik; -// std::complex** pvp_nc[4]; - for(int spin=0;spin<4;spin++) - { - pvp_nc[spin] = new std::complex*[GlobalC::GridT.lgd]; - for(int i=0; i[GlobalC::GridT.lgd]; - ModuleBase::GlobalFunc::ZEROS( this->pvp_nc[spin][i], GlobalC::GridT.lgd); - } - } - - int lgd = 0; - ModuleBase::Vector3 tau1, dtau, dR; - for(int T1=0; T1 within range - // mohan note 2012-07-06 - if(distance < rcut) - { - const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); - - // calculate the distance between iat1 and iat2. - // ModuleBase::Vector3 dR = GlobalC::GridD.getAdjacentTau(ad) - tau1; - dR.x = GlobalC::GridD.getBox(ad).x; - dR.y = GlobalC::GridD.getBox(ad).y; - dR.z = GlobalC::GridD.getBox(ad).z; - - // calculate the phase factor exp(ikR). - const double arg = (GlobalC::kv.kvec_d[ this->ik_now ] * dR) * ModuleBase::TWO_PI; - std::complex phase = std::complex(cos(arg), sin(arg)); - int ixxx = DM_start + GlobalC::GridT.find_R2st[iat][nad]; - for(int iw=0; iwnw; iw++) - { - // iw1_lo - std::complex *vij[4]; - for(int spin=0;spin<4;spin++) - vij[spin] = this->pvp_nc[spin][GlobalC::GridT.trace_lo[start1]/GlobalV::NPOL + iw]; - - - int iw2_lo = GlobalC::GridT.trace_lo[start2]/GlobalV::NPOL; - int iw2_end = iw2_lo + atom2->nw; - - - double *vijR[4]; - for(int spin = 0;spin<4;spin++) - { - vijR[spin] = &pvpR_reduced[spin][ixxx]; - } - for(; iw2_lonw; - ++lgd; - } - - ++nad; - }// end distane* tmp; - for (int i=0; i[GlobalV::NLOCAL]; - ModuleBase::GlobalFunc::ZEROS(tmp, GlobalV::NLOCAL); - const int mug = GlobalC::GridT.trace_lo[i]; - const int mug0 = mug/GlobalV::NPOL; - // if the row element is on this processor. - if (mug >= 0) - { - for (int j=0; j=0) - { - if (mug <= nug) - { - // pvp is symmetric, only half is calculated. - //int spin=0; - if(i%2==0&&j%2==0) - { - //spin = 0; - tmp[j] = this->pvp_nc[0][mug0][nug0]+this->pvp_nc[3][mug0][nug0]; - } - else if(i%2==1&&j%2==1) - { - //spin = 3; - tmp[j] = this->pvp_nc[0][mug0][nug0]-this->pvp_nc[3][mug0][nug0]; - } - else if(i%2==0&&j%2==1) - { - // spin = 1; - if(!GlobalV::DOMAG) tmp[j] = 0; - else tmp[j] = this->pvp_nc[1][mug0][nug0] - std::complex(0.0,1.0) * this->pvp_nc[2][mug0][nug0]; - } - else if(i%2==1&&j%2==0) - { - //spin = 2; - if(!GlobalV::DOMAG) tmp[j] = 0; - else tmp[j] = this->pvp_nc[1][mug0][nug0] + std::complex(0.0,1.0) * this->pvp_nc[2][mug0][nug0]; - } - else - { - ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); - } - //tmp[j] = this->pvp[spin][mug][nug]; - } - else - { - // need to get elements from the other half. - // I have question on this! 2011-02-22 - if(i%2==0&&j%2==0) - { - //spin = 0; - tmp[j] = conj(this->pvp_nc[0][nug0][mug0]+this->pvp_nc[3][nug0][mug0]); - } - else if(i%2==1&&j%2==1) - { - //spin = 3; - tmp[j] = conj(this->pvp_nc[0][nug0][mug0]-this->pvp_nc[3][nug0][mug0]); - } - else if(i%2==1&&j%2==0) - { - // spin = 1; - if(!GlobalV::DOMAG) tmp[j] = 0; - else tmp[j] = conj(this->pvp_nc[1][nug0][mug0] - std::complex(0.0,1.0) * this->pvp_nc[2][nug0][mug0]); - } - else if(i%2==0&&j%2==1) - { - //spin = 2; - if(!GlobalV::DOMAG) tmp[j] = 0; - else tmp[j] = conj(this->pvp_nc[1][nug0][mug0] + std::complex(0.0,1.0) * this->pvp_nc[2][nug0][mug0]); - } - else - { - ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); - } - //tmp[j] = conj(this->pvp[spin][nug][mug]); - - } - } - } - } - // collect the matrix after folding. - Parallel_Reduce::reduce_complex_double_pool( tmp, GlobalV::NLOCAL ); - - //----------------------------------------------------- - // NOW! Redistribute the Hamiltonian matrix elements - // according to the HPSEPS's 2D distribution methods. - //----------------------------------------------------- - for (int j=0; jLM->ParaV->in_this_processor(i, j)) - { - continue; - } - // set the matrix value. - this->LM->set_HSk(i,j,tmp[j],'L'); - } - delete[] tmp; - } - - // delete the tmp matrix. - for(int spin =0;spin<4;spin++) - { - for(int i=0; ipvp_nc[spin][i]; - } - delete[] this->pvp_nc[spin]; - } - ModuleBase::timer::tick("Gint_k","Distri"); - - ModuleBase::timer::tick("Gint_k","folding_vl_k_nc"); - return; -} - -void Gint_k::set_ijk_atom( - const int &grid_index, - const int &size, - double*** psir_ylm, - double*** dr, - bool** cal_flag, - double** distance, - const double &delta_r) -{ - const Numerical_Orbital_Lm* pointer; - double mt[3]; - for (int id=0; idbxyz; ib++) - { - // meshcell_pos: z is the fastest - dr[ib][id][0] = GlobalC::GridT.meshcell_pos[ib][0] + mt[0]; - dr[ib][id][1] = GlobalC::GridT.meshcell_pos[ib][1] + mt[1]; - dr[ib][id][2] = GlobalC::GridT.meshcell_pos[ib][2] + mt[2]; - - distance[ib][id] = std::sqrt(dr[ib][id][0]*dr[ib][id][0] - + dr[ib][id][1]*dr[ib][id][1] + dr[ib][id][2]*dr[ib][id][2]); - - //if(distance[ib][id] <= GlobalC::ORB.Phi[it].getRcut()) - // mohan reset this 2012-06-27 - // if(distance[ib][id] < GlobalC::ORB.Phi[it].getRcut() ) - // mohan reset this 2013-07-02 in Princeton - // we should make absolutely sure that the distance is smaller than GlobalC::ORB.Phi[it].getRcut - // this should be consistant with LCAO_nnr::cal_nnrg function - // typical example : 7 Bohr cutoff Si orbital in 14 Bohr length of cell. - // distance = 7.0000000000000000 - // GlobalC::ORB.Phi[it].getRcut = 7.0000000000000008 - if(distance[ib][id] < (GlobalC::ORB.Phi[it].getRcut() - 1.0e-15) ) - { - cal_flag[ib][id]=true; - } - else - { - cal_flag[ib][id]=false; - continue; - } - - if (distance[ib][id] < 1.0E-9) distance[ib][id] += 1.0E-9; - - std::vector ylma; - ModuleBase::Ylm::sph_harm ( GlobalC::ucell.atoms[it].nwl, - dr[ib][id][0] / distance[ib][id], - dr[ib][id][1] / distance[ib][id], - dr[ib][id][2] / distance[ib][id], - ylma); - - // these parameters are about interpolation - // because once we know the distance from atom to grid point, - // we can get the parameters we need to do interpolation and - // store them first!! these can save a lot of effort. - const double position = distance[ib][id] / delta_r; - - const int ip = static_cast(position); - - const double dx = position - ip; - const double dx2 = dx * dx; - const double dx3 = dx2 * dx; - - const double c3 = 3.0*dx2-2.0*dx3; - const double c1 = 1.0-c3; - const double c2 = (dx-2.0*dx2+dx3)*delta_r; - const double c4 = (dx3-dx2)*delta_r; - - Atom* atom1 = &GlobalC::ucell.atoms[it]; - double tmp=0.0;//mohan fix bug 2011-05-04 - for (int iw=0; iw< atom1->nw; iw++) - { - if ( atom1->iw2_new[iw] ) - { - pointer = &GlobalC::ORB.Phi[it].PhiLN( - atom1->iw2l[iw], - atom1->iw2n[iw]); - - // Efficient!! to get the orbital value at this point. - tmp = c1*pointer->psi_uniform[ip] - + c2*pointer->dpsi_uniform[ip] - + c3*pointer->psi_uniform[ip+1] - + c4*pointer->dpsi_uniform[ip+1]; - } - psir_ylm[ib][id][iw] = tmp * ylma[atom1->iw2_ylm[iw]]; - }// end iw. - }//end ib - }// int id - return; -} - -void Gint_k::allocate_pvpR_tr(void) -{ - ModuleBase::TITLE("Gint_k","allocate_pvpR_tr"); - - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); - int R_z = GlobalC::GridD.getCellZ(); - - if(GlobalV::NSPIN!=4) - { - pvpR_tr = new double****[R_x]; - for(int ix=0; ix****[R_x]; - for(int ix=0; ix***[R_y]; - for(int iy=0; iy**[R_z]; - for(int iz=0; iz*[GlobalC::GridT.lgd]; - for(int iw=0; iw[GlobalC::GridT.lgd]; - ModuleBase::GlobalFunc::ZEROS(pvpR_tr_soc[ix][iy][iz][iw], GlobalC::GridT.lgd); - } - } - } - } - } - - return; -} - -void Gint_k::destroy_pvpR_tr(void) -{ - ModuleBase::TITLE("Gint_k","destroy_pvpR_tr"); - - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); - int R_z = GlobalC::GridD.getCellZ(); - - if(GlobalV::NSPIN!=4) - { - for(int ix=0; ix* tmp_soc; - for(int i=0; i[GlobalV::NLOCAL]; - ModuleBase::GlobalFunc::ZEROS(tmp_soc, GlobalV::NLOCAL); - } - - const int mug = GlobalC::GridT.trace_lo[i]; - if(mug >= 0) - { - for(int j=0; j= 0) - { - if(GlobalV::NSPIN!=4) tmp[j] = pvpR_tr[ix][iy][iz][mug][nug]; - else tmp_soc[j] = pvpR_tr_soc[ix][iy][iz][mug][nug]; - } - } - } - // collect the matrix after folding. - if(GlobalV::NSPIN!=4) Parallel_Reduce::reduce_double_pool( tmp, GlobalV::NLOCAL ); - else Parallel_Reduce::reduce_complex_double_pool( tmp_soc, GlobalV::NLOCAL ); - for(int j=0; jLM->ParaV->in_this_processor(i,j)) - { - continue; - } - else - { - //this->LM->set_HSk(i,j,tmp[j],'L'); - if(GlobalV::NSPIN!=4) this->LM->set_HR_tr(ix,iy,iz,i,j,tmp[j]); - else this->LM->set_HR_tr_soc(ix,iy,iz,i,j,tmp_soc[j]); - } - } - if(GlobalV::NSPIN!=4) delete[] tmp; - else delete[] tmp_soc; - } - } - } - } - - return; -} -void Gint_k::cal_vlocal_R(const int current_spin) -{ - ModuleBase::TITLE("Gint_k","cal_vlocal_R"); - - allocate_pvpR_tr(); - - int lgd = 0; - - double R_minX = GlobalC::GridD.getD_minX(); - double R_minY = GlobalC::GridD.getD_minY(); - double R_minZ = GlobalC::GridD.getD_minZ(); - - int R_x; - int R_y; - int R_z; - - ModuleBase::Vector3 tau1, dtau, dR; - for(int T1=0; T1nw * GlobalV::NPOL; iw++) - { - int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; - int* iw2_end = iw2_lo + atom2->nw; - - double *vijR = &pvpR_reduced[current_spin][ixxx]; - for(int iw2=0;iw2nw * GlobalV::NPOL; iw2++) - { - double *HlocR; - std::complex *HlocR_soc; - if(GlobalV::NSPIN!=4) HlocR = &pvpR_tr[R_x][R_y][R_z][GlobalC::GridT.trace_lo[start1+iw]][GlobalC::GridT.trace_lo[start2+iw2]]; - else HlocR_soc = &pvpR_tr_soc[R_x][R_y][R_z][GlobalC::GridT.trace_lo[start1+iw]][GlobalC::GridT.trace_lo[start2+iw2]]; - const int nw = atom2->nw; - const int mug0 = iw/GlobalV::NPOL; - const int nug0 = iw2/GlobalV::NPOL; - const int iw_nowg = ixxx + mug0*nw + nug0; - const int iw_nowg1 = ixxx + nug0*nw + mug0; - if(GlobalV::NSPIN==4) - { - // pvp is symmetric, only half is calculated. - //int spin=0; - if(iw%2==0&&iw2%2==0) - { - //spin = 0; - HlocR_soc[0] = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] + std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; - } - else if(iw%2==1&&iw2%2==1) - { - //spin = 3; - HlocR_soc[0] = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] - std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; - } - else if(iw%2==0&&iw2%2==1) - { - // spin = 1; - if(!GlobalV::DOMAG) HlocR_soc[0] = std::complex(0.0,0.0); - else HlocR_soc[0] = pvpR_reduced[1][iw_nowg] - std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; - } - else if(iw%2==1&&iw2%2==0) - { - //spin = 2; - if(!GlobalV::DOMAG) HlocR_soc[0] = std::complex(0.0,0.0); - else HlocR_soc[0] = pvpR_reduced[1][iw_nowg] + std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; - } - else - { - ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); - } - }//endif NC - else - { - HlocR[0] = pvpR_reduced[current_spin][iw_nowg]; - }//endif normal - } - ++lgd; - } - ++nad2; - } - } - } - } - } - } - - return; -} - -void Gint_k::distribute_pvpR_sparseMatrix( - const int current_spin, - const double &sparse_threshold, - const std::map, std::map>> &pvpR_sparseMatrix -) -{ - ModuleBase::TITLE("Gint_k","distribute_pvpR_sparseMatrix"); - - int total_R_num = this->LM->all_R_coor.size(); - int *nonzero_num = new int[total_R_num]; - int *minus_nonzero_num = new int[total_R_num]; - ModuleBase::GlobalFunc::ZEROS(nonzero_num, total_R_num); - ModuleBase::GlobalFunc::ZEROS(minus_nonzero_num, total_R_num); - int count = 0; - for (auto &R_coor : this->LM->all_R_coor) - { - auto iter = pvpR_sparseMatrix.find(R_coor); - if (iter != pvpR_sparseMatrix.end()) - { - for (auto &row_loop : iter->second) - { - nonzero_num[count] += row_loop.second.size(); - } - } - - auto minus_R_coor = -1 * R_coor; - - iter = pvpR_sparseMatrix.find(minus_R_coor); - if (iter != pvpR_sparseMatrix.end()) - { - for (auto &row_loop : iter->second) - { - minus_nonzero_num[count] += row_loop.second.size(); - } - } - - count++; - } - - Parallel_Reduce::reduce_int_all(nonzero_num, total_R_num); - Parallel_Reduce::reduce_int_all(minus_nonzero_num, total_R_num); - // Parallel_Reduce::reduce_int_pool(nonzero_num, total_R_num); - // Parallel_Reduce::reduce_int_pool(minus_nonzero_num, total_R_num); - - double* tmp = nullptr; - tmp = new double[GlobalV::NLOCAL]; - - count = 0; - for (auto &R_coor : this->LM->all_R_coor) - { - if (nonzero_num[count] != 0 || minus_nonzero_num[count] != 0) - { - auto minus_R_coor = -1 * R_coor; - - for(int row = 0; row < GlobalV::NLOCAL; ++row) - { - ModuleBase::GlobalFunc::ZEROS(tmp, GlobalV::NLOCAL); - - auto iter = pvpR_sparseMatrix.find(R_coor); - if (iter != pvpR_sparseMatrix.end()) - { - - if(GlobalC::GridT.trace_lo[row] >= 0) - { - auto row_iter = iter->second.find(row); - if (row_iter != iter->second.end()) - { - for (auto &value : row_iter->second) - { - tmp[value.first] = value.second; - } - } - } - } - - auto minus_R_iter = pvpR_sparseMatrix.find(minus_R_coor); - if (minus_R_iter != pvpR_sparseMatrix.end()) - { - for (int col = 0; col < row; ++col) - { - if(GlobalC::GridT.trace_lo[col] >= 0) - { - auto row_iter = minus_R_iter->second.find(col); - if (row_iter != minus_R_iter->second.end()) - { - auto col_iter = row_iter->second.find(row); - if (col_iter != row_iter->second.end()) - { - tmp[col] = col_iter->second; - } - - } - } - } - } - - Parallel_Reduce::reduce_double_pool(tmp, GlobalV::NLOCAL); - - if (this->LM->ParaV->trace_loc_row[row] >= 0) - { - for(int col = 0; col < GlobalV::NLOCAL; ++col) - { - if(this->LM->ParaV->trace_loc_col[col] >= 0) - { - if (std::abs(tmp[col]) > sparse_threshold) - { - double &value = this->LM->HR_sparse[current_spin][R_coor][row][col]; - value += tmp[col]; - if (std::abs(value) <= sparse_threshold) - { - this->LM->HR_sparse[current_spin][R_coor][row].erase(col); - } - } - } - } - } - - } - } - - count++; - } - - delete[] nonzero_num; - delete[] minus_nonzero_num; - delete[] tmp; - nonzero_num = nullptr; - minus_nonzero_num = nullptr; - tmp = nullptr; - - return; - -} - -void Gint_k::distribute_pvpR_soc_sparseMatrix( - const double &sparse_threshold, - const std::map, std::map>>> &pvpR_soc_sparseMatrix -) -{ - ModuleBase::TITLE("Gint_k","distribute_pvpR_soc_sparseMatrix"); - - int total_R_num = this->LM->all_R_coor.size(); - int *nonzero_num = new int[total_R_num]; - int *minus_nonzero_num = new int[total_R_num]; - ModuleBase::GlobalFunc::ZEROS(nonzero_num, total_R_num); - ModuleBase::GlobalFunc::ZEROS(minus_nonzero_num, total_R_num); - int count = 0; - for (auto &R_coor : this->LM->all_R_coor) - { - auto iter = pvpR_soc_sparseMatrix.find(R_coor); - if (iter != pvpR_soc_sparseMatrix.end()) - { - for (auto &row_loop : iter->second) - { - nonzero_num[count] += row_loop.second.size(); - } - } - - auto minus_R_coor = -1 * R_coor; - - iter = pvpR_soc_sparseMatrix.find(minus_R_coor); - if (iter != pvpR_soc_sparseMatrix.end()) - { - for (auto &row_loop : iter->second) - { - minus_nonzero_num[count] += row_loop.second.size(); - } - } - - count++; - } - - Parallel_Reduce::reduce_int_all(nonzero_num, total_R_num); - Parallel_Reduce::reduce_int_all(minus_nonzero_num, total_R_num); - // Parallel_Reduce::reduce_int_pool(nonzero_num, total_R_num); - // Parallel_Reduce::reduce_int_pool(minus_nonzero_num, total_R_num); - - std::complex* tmp_soc = nullptr; - tmp_soc = new std::complex[GlobalV::NLOCAL]; - - count = 0; - for (auto &R_coor : this->LM->all_R_coor) - { - if (nonzero_num[count] != 0 || minus_nonzero_num[count] != 0) - { - auto minus_R_coor = -1 * R_coor; - - for(int row = 0; row < GlobalV::NLOCAL; ++row) - { - ModuleBase::GlobalFunc::ZEROS(tmp_soc, GlobalV::NLOCAL); - - auto iter = pvpR_soc_sparseMatrix.find(R_coor); - if (iter != pvpR_soc_sparseMatrix.end()) - { - if(GlobalC::GridT.trace_lo[row] >= 0) - { - auto row_iter = iter->second.find(row); - if (row_iter != iter->second.end()) - { - for (auto &value : row_iter->second) - { - tmp_soc[value.first] = value.second; - } - } - } - } - - auto minus_R_iter = pvpR_soc_sparseMatrix.find(minus_R_coor); - if (minus_R_iter != pvpR_soc_sparseMatrix.end()) - { - for (int col = 0; col < row; ++col) - { - if(GlobalC::GridT.trace_lo[col] >= 0) - { - auto row_iter = minus_R_iter->second.find(col); - if (row_iter != minus_R_iter->second.end()) - { - auto col_iter = row_iter->second.find(row); - if (col_iter != row_iter->second.end()) - { - tmp_soc[col] = conj(col_iter->second); - } - - } - } - } - } - - Parallel_Reduce::reduce_complex_double_pool(tmp_soc, GlobalV::NLOCAL); - - if (this->LM->ParaV->trace_loc_row[row] >= 0) - { - for(int col = 0; col < GlobalV::NLOCAL; ++col) - { - if(this->LM->ParaV->trace_loc_col[col] >= 0) - { - if (std::abs(tmp_soc[col]) > sparse_threshold) - { - std::complex &value = this->LM->HR_soc_sparse[R_coor][row][col]; - value += tmp_soc[col]; - if (std::abs(value) <= sparse_threshold) - { - this->LM->HR_soc_sparse[R_coor][row].erase(col); - } - } - } - } - } - - } - } - - count++; - - } - - delete[] nonzero_num; - delete[] minus_nonzero_num; - delete[] tmp_soc; - nonzero_num = nullptr; - minus_nonzero_num = nullptr; - tmp_soc = nullptr; - - return; - -} - -void Gint_k::cal_vlocal_R_sparseMatrix(const int ¤t_spin, const double &sparse_threshold) -{ - ModuleBase::TITLE("Gint_k","cal_vlocal_R_sparseMatrix"); - - std::map, std::map>> pvpR_sparseMatrix; - std::map, std::map>>> pvpR_soc_sparseMatrix; - - int lgd = 0; - double temp_value_double; - std::complex temp_value_complex; - - ModuleBase::Vector3 tau1, dtau; - for(int T1=0; T1 dR(GlobalC::GridD.getBox(ad).x, GlobalC::GridD.getBox(ad).y, GlobalC::GridD.getBox(ad).z); - int ixxx = DM_start + GlobalC::GridT.find_R2st[iat][nad2]; - for(int iw=0; iwnw * GlobalV::NPOL; iw++) - { - for(int iw2=0;iw2nw * GlobalV::NPOL; iw2++) - { - const int nw = atom2->nw; - const int mug0 = iw/GlobalV::NPOL; - const int nug0 = iw2/GlobalV::NPOL; - const int iw_nowg = ixxx + mug0*nw + nug0; - - if(GlobalV::NSPIN == 4) - { - // pvp is symmetric, only half is calculated. - - if(iw%2==0&&iw2%2==0) - { - //spin = 0; - temp_value_complex = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] + std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; - if(std::abs(temp_value_complex) > sparse_threshold) - { - pvpR_soc_sparseMatrix[dR][start1 + iw][start2 + iw2] = temp_value_complex; - } - } - else if(iw%2==1&&iw2%2==1) - { - //spin = 3; - temp_value_complex = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] - std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; - if(std::abs(temp_value_complex) > sparse_threshold) - { - pvpR_soc_sparseMatrix[dR][start1 + iw][start2 + iw2] = temp_value_complex; - } - } - else if(iw%2==0&&iw2%2==1) - { - // spin = 1; - if(!GlobalV::DOMAG) - { - // do nothing - } - else - { - temp_value_complex = pvpR_reduced[1][iw_nowg] - std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; - if(std::abs(temp_value_complex) > sparse_threshold) - { - pvpR_soc_sparseMatrix[dR][start1 + iw][start2 + iw2] = temp_value_complex; - } - } - } - else if(iw%2==1&&iw2%2==0) - { - //spin = 2; - if(!GlobalV::DOMAG) - { - // do nothing - } - else - { - temp_value_complex = pvpR_reduced[1][iw_nowg] + std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; - if(std::abs(temp_value_complex) > sparse_threshold) - { - pvpR_soc_sparseMatrix[dR][start1 + iw][start2 + iw2] = temp_value_complex; - } - } - } - else - { - ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); - } - } //endif NC - else - { - temp_value_double = pvpR_reduced[current_spin][iw_nowg]; - if (std::abs(temp_value_double) > sparse_threshold) - { - pvpR_sparseMatrix[dR][start1 + iw][start2 + iw2] = temp_value_double; - } - - } //endif normal - - } - - ++lgd; - } - ++nad2; - } - } - } - } - } - } - - if (GlobalV::NSPIN != 4) - { - distribute_pvpR_sparseMatrix(current_spin, sparse_threshold, pvpR_sparseMatrix); - } - else - { - distribute_pvpR_soc_sparseMatrix(sparse_threshold, pvpR_soc_sparseMatrix); - } - - return; -} - diff --git a/source/src_lcao/gint_k_env.cpp b/source/src_lcao/gint_k_env.cpp deleted file mode 100644 index fd196d1855..0000000000 --- a/source/src_lcao/gint_k_env.cpp +++ /dev/null @@ -1,306 +0,0 @@ -#include "gint_k.h" -#include "grid_technique.h" -#include "../module_orbital/ORB_read.h" -#include "../src_pw/global.h" -#include "../module_base/ylm.h" -#include "../module_base/timer.h" - -void Gint_k::cal_env_k(int ik, const std::complex* wfc_k, double* rho) -{ - ModuleBase::TITLE("Gint_k", "cal_env_k"); - ModuleBase::timer::tick("Gint_k", "cal_env_k"); - - // it's a uniform grid to save orbital values, so the delta_r is a constant. - const double delta_r = GlobalC::ORB.dr_uniform; - const Numerical_Orbital_Lm* pointer; - - double*** dr; // vectors between atom and grid: [bxyz, maxsize, 3] - double** distance; // distance between atom and grid: [bxyz, maxsize] - double*** psir_ylm; - bool** cal_flag; - - const int max_size = GlobalC::GridT.max_atom; - if (max_size != 0) - { - dr = new double** [GlobalC::bigpw->bxyz]; - distance = new double* [GlobalC::bigpw->bxyz]; - psir_ylm = new double** [GlobalC::bigpw->bxyz]; - cal_flag = new bool* [GlobalC::bigpw->bxyz]; - - for (int i = 0; i < GlobalC::bigpw->bxyz; i++) - { - dr[i] = new double* [max_size]; - distance[i] = new double[max_size]; - psir_ylm[i] = new double* [max_size]; - cal_flag[i] = new bool[max_size]; - - ModuleBase::GlobalFunc::ZEROS(distance[i], max_size); - ModuleBase::GlobalFunc::ZEROS(cal_flag[i], max_size); - - for (int j = 0; j < max_size; j++) - { - dr[i][j] = new double[3]; - psir_ylm[i][j] = new double[GlobalC::ucell.nwmax]; - ModuleBase::GlobalFunc::ZEROS(dr[i][j], 3); - ModuleBase::GlobalFunc::ZEROS(psir_ylm[i][j], GlobalC::ucell.nwmax); - } - } - } - - double mt[3] = { 0,0,0 }; - double* vldr3 = new double[GlobalC::bigpw->bxyz]; - double v1 = 0.0; - int* vindex = new int[GlobalC::bigpw->bxyz]; - ModuleBase::GlobalFunc::ZEROS(vldr3, GlobalC::bigpw->bxyz); - ModuleBase::GlobalFunc::ZEROS(vindex, GlobalC::bigpw->bxyz); - double phi = 0.0; - - const int nbx = GlobalC::GridT.nbx; - const int nby = GlobalC::GridT.nby; - const int nbz_start = GlobalC::GridT.nbzp_start; - const int nbz = GlobalC::GridT.nbzp; - - for (int i = 0; i < nbx; i++) - { - for (int j = 0; j < nby; j++) - { - for (int k = nbz_start; k < nbz_start + nbz; k++) // FFT grid - { - int grid_index = (k - nbz_start) + j * nbz + i * nby * nbz; - - // get the value: how many atoms has orbital value on this grid. - const int size = GlobalC::GridT.how_many_atoms[grid_index]; - if (size == 0) continue; - - // (1) initialized the phi * Ylm. - for (int id = 0; id < size; id++) - { - // there are two parameters we want to know here: - - // (1) in which bigcell of the meshball the atom in? - // value-having-atom's index in this proc - const int mcell_index = GlobalC::GridT.bcell_start[grid_index] + id; - // the bigcell index of this atom in it's meshball - const int imcell = GlobalC::GridT.which_bigcell[mcell_index]; - - int iat = GlobalC::GridT.which_atom[mcell_index]; - - const int it = GlobalC::ucell.iat2it[iat]; - const int ia = GlobalC::ucell.iat2ia[iat]; - - //(2) what's the cartesian coordinate of the bigcell? - // meshball_positions should be the bigcell position in meshball - // to the center of meshball. - // calculated in cartesian coordinates - // the std::vector from the grid which is now being operated to the atom position. - // in meshball language, is the std::vector from imcell to the center cel, plus - // tau_in_bigcell. - mt[0] = GlobalC::GridT.meshball_positions[imcell][0] - GlobalC::GridT.tau_in_bigcell[iat][0]; - mt[1] = GlobalC::GridT.meshball_positions[imcell][1] - GlobalC::GridT.tau_in_bigcell[iat][1]; - mt[2] = GlobalC::GridT.meshball_positions[imcell][2] - GlobalC::GridT.tau_in_bigcell[iat][2]; - - for (int ib = 0; ib < GlobalC::bigpw->bxyz; ib++) - { - // meshcell_pos: z is the fastest - dr[ib][id][0] = GlobalC::GridT.meshcell_pos[ib][0] + mt[0]; - dr[ib][id][1] = GlobalC::GridT.meshcell_pos[ib][1] + mt[1]; - dr[ib][id][2] = GlobalC::GridT.meshcell_pos[ib][2] + mt[2]; - - //find R by tau (for double-check) - //dr=r-\tau-R => R= r-\tau-dr - //now the eight in one bigcell are same but different with R form index2ucell. - // const double Rx1 = (double)i * (GlobalC::ucell.a1[0] + GlobalC::ucell.a2[0] + GlobalC::ucell.a3[0]) - // * GlobalC::ucell.lat0 / (double)GlobalC::bigpw->nbx //r - // + GlobalC::GridT.meshcell_pos[ib][0] - // - GlobalC::ucell.atoms[it].tau[ia].x * GlobalC::ucell.lat0 - // - dr[ib][id][0]; - // const double Ry1 = (double)j * (GlobalC::ucell.a1[1] + GlobalC::ucell.a2[1] + GlobalC::ucell.a3[1]) - // * GlobalC::ucell.lat0 / (double)GlobalC::bigpw->nby - // + GlobalC::GridT.meshcell_pos[ib][1] - // - GlobalC::ucell.atoms[it].tau[ia].y * GlobalC::ucell.lat0 - // - dr[ib][id][1]; - // const double Rz1 = (double)k * (GlobalC::ucell.a1[2] + GlobalC::ucell.a2[2] + GlobalC::ucell.a3[2]) - // * GlobalC::ucell.lat0 / (double)GlobalC::bigpw->nbz - // + GlobalC::GridT.meshcell_pos[ib][2] - // - GlobalC::ucell.atoms[it].tau[ia].z * GlobalC::ucell.lat0 - // - dr[ib][id][2]; - // std::cout << "R1:" << Rx1 << " " << Ry1 << " " << Rz1 << std::endl; - - distance[ib][id] = std::sqrt(dr[ib][id][0] * dr[ib][id][0] - + dr[ib][id][1] * dr[ib][id][1] - + dr[ib][id][2] * dr[ib][id][2]); - - if (distance[ib][id] <= GlobalC::ORB.Phi[it].getRcut()) - { - cal_flag[ib][id] = true; - } - else - { - cal_flag[ib][id] = false; - continue; - } - - std::vector ylma; - //if(distance[id] > GlobalC::GridT.orbital_rmax) continue; - if (distance[ib][id] < 1.0E-9) distance[ib][id] += 1.0E-9; - - ModuleBase::Ylm::sph_harm(GlobalC::ucell.atoms[it].nwl, - dr[ib][id][0] / distance[ib][id], - dr[ib][id][1] / distance[ib][id], - dr[ib][id][2] / distance[ib][id], - ylma); - // these parameters are about interpolation - // because once we know the distance from atom to grid point, - // we can get the parameters we need to do interpolation and - // store them first!! these can save a lot of effort. - const double position = distance[ib][id] / delta_r; - /* - this->iq[id] = static_cast(position); - this->x0[id] = position - static_cast(iq[id]); - this->x1[id] = 1.0 - x0[id]; - this->x2[id] = 2.0 - x0[id]; - this->x3[id] = 3.0 - x0[id]; - this->x12[id] = x1[id]*x2[id] / 6.0; - this->x03[id] = x0[id]*x3[id] / 2.0; - */ - int ip; - double dx, dx2, dx3; - double c1, c2, c3, c4; - - ip = static_cast(position); - dx = position - ip; - dx2 = dx * dx; - dx3 = dx2 * dx; - - c3 = 3.0 * dx2 - 2.0 * dx3; - c1 = 1.0 - c3; - c2 = (dx - 2.0 * dx2 + dx3) * delta_r; - c4 = (dx3 - dx2) * delta_r; - - // int ip = this->iq[id]; - // double A = ip+1.0-position/delta_r; - // double B = 1.0-A; - // double coef1 = (A*A*A-A)/6.0*delta_r*delta_r; - // double coef2 = (B*B*B-B)/6.0*delta_r*delta_r; - - Atom* atom1 = &GlobalC::ucell.atoms[it]; - for (int iw = 0; iw < atom1->nw; iw++) - { - if (atom1->iw2_new[iw]) - { - pointer = &GlobalC::ORB.Phi[it].PhiLN( - atom1->iw2l[iw], - atom1->iw2n[iw]); - phi = c1 * pointer->psi_uniform[ip] + c2 * pointer->dpsi_uniform[ip] - + c3 * pointer->psi_uniform[ip + 1] + c4 * pointer->dpsi_uniform[ip + 1]; - } - psir_ylm[ib][id][iw] = phi * ylma[atom1->iw2_ylm[iw]]; - } - }// end ib - }// end id - - - int bindex = 0; - // z is the fastest, - for (int ii = 0; ii < GlobalC::bigpw->bx; ii++) - { - const int ipart = (i * GlobalC::bigpw->bx + ii) * GlobalC::rhopw->ny * GlobalC::rhopw->nplane; - for (int jj = 0; jj < GlobalC::bigpw->by; jj++) - { - const int jpart = (j * GlobalC::bigpw->by + jj) * GlobalC::rhopw->nplane; - for (int kk = 0; kk < GlobalC::bigpw->bz; kk++) - { - vindex[bindex] = (k * GlobalC::bigpw->bz + kk - GlobalC::rhopw->startz_current) + jpart + ipart; - // assert(vindex[bindex] < GlobalC::rhopw->nrxx); - ++bindex; - } - } - } - - for (int ia1 = 0; ia1 < size; ia1++) - { - const int mcell_index1 = GlobalC::GridT.bcell_start[grid_index] + ia1; - const int iat = GlobalC::GridT.which_atom[mcell_index1]; - const int T1 = GlobalC::ucell.iat2it[iat]; - Atom* atom1 = &GlobalC::ucell.atoms[T1]; - const int I1 = GlobalC::ucell.iat2ia[iat]; - - //find R by which_unitcell and cal kphase - const int id_ucell = GlobalC::GridT.which_unitcell[mcell_index1]; - const int Rx = GlobalC::GridT.ucell_index2x[id_ucell] + GlobalC::GridT.minu1; - const int Ry = GlobalC::GridT.ucell_index2y[id_ucell] + GlobalC::GridT.minu2; - const int Rz = GlobalC::GridT.ucell_index2z[id_ucell] + GlobalC::GridT.minu3; - ModuleBase::Vector3 R((double)Rx, (double)Ry, (double)Rz); - //std::cout << "kvec_d: " << GlobalC::kv.kvec_d[ik].x << " " << GlobalC::kv.kvec_d[ik].y << " " << GlobalC::kv.kvec_d[ik].z << std::endl; - //std::cout << "kvec_c: " << GlobalC::kv.kvec_c[ik].x << " " << GlobalC::kv.kvec_c[ik].y << " " << GlobalC::kv.kvec_c[ik].z << std::endl; - //std::cout << "R: " << R.x << " " << R.y << " " << R.z << std::endl; - const double arg = (GlobalC::kv.kvec_d[ik] * R) * ModuleBase::TWO_PI; - const double arg1 = (GlobalC::kv.kvec_c[ik] * (R.x * GlobalC::ucell.a1 + R.y * GlobalC::ucell.a2 + R.z * GlobalC::ucell.a3)) * ModuleBase::TWO_PI; - //std::cout << "arg0=" << arg << ", arg1=" << arg1 << std::endl; - const std::complex kphase = std::complex (cos(arg), sin(arg)); - - // get the start index of local orbitals. - const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); - for (int ib = 0; ib < GlobalC::bigpw->bxyz; ib++) - { - if (cal_flag[ib][ia1]) - { - int iw1_lo; - double* psi1 = psir_ylm[ib][ia1]; - std::complex tmp = (0.0, 0.0); - if (GlobalV::NSPIN == 4) // is it a simple add of 2 spins? - { - for (int is = 0;is < 2;++is) - { - iw1_lo = GlobalC::GridT.trace_lo[start1] / GlobalV::NPOL + GlobalC::GridT.lgd / GlobalV::NPOL * is; - for (int iw = 0;iw < atom1->nw;++iw, ++iw1_lo) - tmp += std::complex(psi1[iw], 0.0) * wfc_k[iw1_lo] * kphase; - } - } - else - { - iw1_lo = GlobalC::GridT.trace_lo[start1]; - for (int iw = 0; iw < atom1->nw; ++iw, ++iw1_lo) - tmp += std::complex(psi1[iw], 0.0) * wfc_k[iw1_lo] * kphase; - } - rho[vindex[ib]] += tmp.real(); - - // std::cout << "tmp.real()=" << tmp.real() << std::endl; //for test - // std::cout << "tmp.imag()=" << tmp.imag() << std::endl; //for test - }// cal_flag - //std::cout << std::endl; - }//ib - }// ia1 - - }// k - }// j - }// i - - delete[] vindex; - delete[] vldr3; - - if (max_size != 0) - { - for (int i = 0; i < GlobalC::bigpw->bxyz; i++) - { - for (int j = 0; j < max_size; j++) - { - delete[] dr[i][j]; - delete[] psir_ylm[i][j]; - } - delete[] dr[i]; - delete[] distance[i]; - delete[] psir_ylm[i]; - delete[] cal_flag[i]; - } - delete[] dr; - delete[] distance; - delete[] psir_ylm; - delete[] cal_flag; - } - ModuleBase::timer::tick("Gint_k", "cal_env_k"); - return; -} - - - diff --git a/source/src_lcao/gint_k_fvl.cpp b/source/src_lcao/gint_k_fvl.cpp deleted file mode 100644 index f9add301f3..0000000000 --- a/source/src_lcao/gint_k_fvl.cpp +++ /dev/null @@ -1,891 +0,0 @@ -#include "gint_k.h" -#include "../src_pw/global.h" -#include "global_fp.h" // mohan add 2021-01-30 - -#include "../module_base/ylm.h" -#include "../module_base/timer.h" - -void Gint_k::fvl_k_RealSpace( - const bool isforce, - const bool isstress, - ModuleBase::matrix& fvl_dphi, - ModuleBase::matrix& svl_dphi, - const double *vl) -{ - ModuleBase::TITLE("Gint_k","fvl_k_RealSpace"); - ModuleBase::timer::tick("Gint_k","fvl_k_RealSpace"); - - int nnrg = GlobalC::GridT.nnrg; - - if(GlobalV::OUT_LEVEL != "m") GlobalV::ofs_running << " LNNR.nnrg in cal_force_k = " << nnrg << std::endl; - assert(nnrg>=0); - - // just because to make thea arrys meaningful. - if(nnrg == 0) - { - nnrg = 1; - } - - // to store < phi | vlocal | dphi> - double* pvdpx; - double* pvdpy; - double* pvdpz; - double* pvdp11; - double* pvdp22; - double* pvdp33; - double* pvdp12; - double* pvdp13; - double* pvdp23; - if(isforce) - { - pvdpx = new double[nnrg]; - pvdpy = new double[nnrg]; - pvdpz = new double[nnrg]; - ModuleBase::GlobalFunc::ZEROS(pvdpx, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdpy, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdpz, nnrg); - } - if(isstress) - { - pvdp11 = new double[nnrg]; - pvdp22 = new double[nnrg]; - pvdp33 = new double[nnrg]; - pvdp12 = new double[nnrg]; - pvdp13 = new double[nnrg]; - pvdp23 = new double[nnrg]; - ModuleBase::GlobalFunc::ZEROS(pvdp11, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp22, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp33, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp12, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp13, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp23, nnrg); - } - - - - const double delta_r = GlobalC::ORB.dr_uniform; - // it's a uniform grid to save orbital values, so the delta_r is a constant. - const int max_size = GlobalC::GridT.max_atom; - // how many meshcells in bigcell. - const int bxyz = GlobalC::GridT.bxyz; - - double*** dr;// vectors between atom and grid: [bxyz, maxsize, 3] - double** distance; // distance between atom and grid: [bxyz, maxsize] - double*** psir_ylm; - bool** cal_flag; - double* ylma; - double*** dphi_x; - double*** dphi_y; - double*** dphi_z; - - if(max_size!=0) - { - dr = new double**[bxyz]; - distance = new double*[bxyz]; - psir_ylm = new double**[bxyz]; - cal_flag = new bool*[bxyz]; - dphi_x = new double**[bxyz]; - dphi_y = new double**[bxyz]; - dphi_z = new double**[bxyz]; - - // mohan fix bug 2011-05-02 - int nn = 0; - for(int it=0; itncxyz!=0); - const double dv = GlobalC::ucell.omega/this->ncxyz; - int vl_index=0; - double* vldr3 = new double[bxyz]; - ModuleBase::GlobalFunc::ZEROS(vldr3, bxyz); - - for(int i=0; iset_ijk_atom_force(grid_index, size, - psir_ylm, dr, cal_flag, - distance, ylma, delta_r, - dphi_x, dphi_y, dphi_z); - - int bindex = 0; - // z is the fastest, - for(int ii=0; iibx; ii++) - { - for(int jj=0; jjby; jj++) - { - for(int kk=0; kkbz; kk++) - { - const int iii = i*GlobalC::bigpw->bx + ii; - const int jjj = j*GlobalC::bigpw->by + jj; - const int kkk = k*GlobalC::bigpw->bz + kk; - vl_index = (kkk-GlobalC::rhopw->startz_current) + jjj*GlobalC::rhopw->nplane + iii*GlobalC::rhopw->ny*GlobalC::rhopw->nplane; - vldr3[bindex] = vl[ vl_index ] * dv; - // vldr3[bindex] = dv; // for overlap test - - ++bindex; - } - } - } - //std::cout<<"loop "<evaluate_vl_force(grid_index, size,i,j,k, - psir_ylm, cal_flag, vldr3, distance, - dphi_x, dphi_y, dphi_z, - pvdpx, pvdpy, pvdpz, - GlobalC::GridT); - } - if(isstress) - { - this->evaluate_vl_stress(grid_index, size,i,j,k, - psir_ylm, cal_flag, vldr3, distance, - dphi_x, dphi_y, dphi_z, - pvdp11, pvdp22, pvdp33, pvdp12, pvdp13, pvdp23, dr,GlobalC::GridT); - } - }// int k - }// int j - } // int i - - //--------------------------------------- - // Folding R here - //--------------------------------------- - - //this->LM->DHloc_fixedR_x - this->folding_force(isforce, isstress, fvl_dphi, svl_dphi, pvdpx, pvdpy, pvdpz, - pvdp11, pvdp22, pvdp33, pvdp12, pvdp13, pvdp23); - - if(isforce) - { - delete[] pvdpx; - delete[] pvdpy; - delete[] pvdpz; - } - if(isstress) - { - delete[] pvdp11; - delete[] pvdp22; - delete[] pvdp33; - delete[] pvdp12; - delete[] pvdp13; - delete[] pvdp23; - } - - delete[] vldr3; - if(max_size!=0) - { - for(int i=0; ibxyz; i++) - { - for(int j=0; jDM_R[GlobalV::CURRENT_SPIN]; - - double* dmR2; - for (int ia1=0; ia1nw; - end2 = psi2 + atom2->nw; - //------------------------------------ - // circle for wave functions of atom 1. - //------------------------------------ - iwi = 0; - - iw1px = psix; - iw1py = psiy; - iw1pz = psiz; - - for (iw1p=psi1; iw1p < end1; ++ iw1p) - { - vpsir11 = iw1px[0] * vldr3[ib] * dr[ib][ia1][0]; - vpsir22 = iw1py[0] * vldr3[ib] * dr[ib][ia1][1]; - vpsir33 = iw1pz[0] * vldr3[ib] * dr[ib][ia1][2]; - vpsir12 = iw1px[0] * vldr3[ib] * dr[ib][ia1][1]; - vpsir13 = iw1px[0] * vldr3[ib] * dr[ib][ia1][2]; - vpsir23 = iw1py[0] * vldr3[ib] * dr[ib][ia1][2]; - ++iw1px; - ++iw1py; - ++iw1pz; - - iww = iatw + iwi;// -1 because ++iww from below. - - dmR2 = &dmR[iww]; //mohan add 2012-01-05 - - iwi += atom2->nw; - - //--------------------------------- - // only correct for one processor - //--------------------------------- - - //-------------------------------------- - // store phi_i(r) vlocal(r) * dphi_j(r) - //-------------------------------------- - - pvp11 = &pvdp11[iww]; //zhengdy add 2017/3/28 - pvp22 = &pvdp22[iww]; - pvp33 = &pvdp33[iww]; - pvp12 = &pvdp12[iww]; - pvp13 = &pvdp13[iww]; - pvp23 = &pvdp23[iww]; - //------------------------------------ - // circle for wave functions of atom 2. - //------------------------------------ - for(iw2p=psi2; iw2p < end2; ++iw2p) - { - - // bug here!!!!!!!!!!!!!!!!!!!!!!!!!!! - // DM(R) * psi1(r) * v(r) * psi2_R(r) - pvp11[0] += dmR2[0] * vpsir11 * iw2p[0] ; - pvp22[0] += dmR2[0] * vpsir22 * iw2p[0] ; - pvp33[0] += dmR2[0] * vpsir33 * iw2p[0] ; - pvp12[0] += dmR2[0] * vpsir12 * iw2p[0] ; - pvp13[0] += dmR2[0] * vpsir13 * iw2p[0] ; - pvp23[0] += dmR2[0] * vpsir23 * iw2p[0] ; - - ++pvp11; - ++pvp22; - ++pvp33; - ++pvp12; - ++pvp13; - ++pvp23; - //density matrix - ++dmR2; - } - }// iw - }//end flag - }//end ib - }// T - }// ia2 - }//ia1 - - delete[] all_out_of_range; - ModuleBase::timer::tick("Gint_k","evaluate_vl_stress"); - return; -} - -void Gint_k::evaluate_vl_force(const int &grid_index, const int &size, const int &i, const int &j, const int &k, - double*** psir_ylm, bool** cal_flag, double* vldr3, double** distance, - double*** dphi_x, double*** dphi_y, double*** dphi_z, - double* pvdpx, double* pvdpy, double* pvdpz, - const Grid_Technique >) -{ - ModuleBase::timer::tick("Gint_k","evaluate_vl_force"); - double *psi1, *psi2; - double *iw1p, *iw2p; - double *iw1px, *iw1py, *iw1pz;//extra pointer compared to non-force grid integration. - double *end1, *end2; - double *pvp1, *pvp2, *pvp3;//extra pointer - int iwi, iww; - double vpsir1, vpsir2, vpsir3;//extra pointer - double *psix, *psiy, *psiz; - - - bool *all_out_of_range = new bool[size]; - for(int ia=0; iaDM_R[GlobalV::CURRENT_SPIN]; - double* dmR2; - for (int ia1=0; ia1nw; - end2 = psi2 + atom2->nw; - //------------------------------------ - // circle for wave functions of atom 1. - //------------------------------------ - iwi = 0; - - iw1px = psix; - iw1py = psiy; - iw1pz = psiz; - for (iw1p=psi1; iw1p < end1; ++ iw1p) - { - //vpsir1 = iw1p[0] * vldr3[ib]; - vpsir1 = iw1px[0] * vldr3[ib]; - vpsir2 = iw1py[0] * vldr3[ib]; - vpsir3 = iw1pz[0] * vldr3[ib]; - ++iw1px; - ++iw1py; - ++iw1pz; - - iww = iatw + iwi;// -1 because ++iww from below. - - dmR2 = &dmR[iww]; //mohan add 2012-01-05 - - iwi += atom2->nw; - - //-------------------------------------- - // store phi_i(r) vlocal(r) * dphi_j(r) - //-------------------------------------- - pvp1 = &pvdpx[iww]; //mohan add 2012-1-6 - pvp2 = &pvdpy[iww]; - pvp3 = &pvdpz[iww]; - - //------------------------------------ - // circle for wave functions of atom 2. - //------------------------------------ - for(iw2p=psi2; iw2p < end2; ++iw2p) - { - // the main difference to calculate - // the force is that the whole - // matrix should be calculated! - - // DM(R) * psi1(r) * v(r) * psi2_R(r) - pvp1[0] += dmR2[0] * vpsir1 * iw2p[0]; - pvp2[0] += dmR2[0] * vpsir2 * iw2p[0]; - pvp3[0] += dmR2[0] * vpsir3 * iw2p[0]; - - ++pvp1; - ++pvp2; - ++pvp3; - //density matrix - ++dmR2; - } - }// iw - }//end flag - }//end ib - }// T - }// ia2 - }//ia1 - - delete[] all_out_of_range; - ModuleBase::timer::tick("Gint_k","evaluate_vl_force"); - return; -} - - -// PLEASE be aware that 'set_ijk' subroutines should be reconstructed -// since it has been used everytime grid integral is needed -// mohan add 2021-03-28 -void Gint_k::set_ijk_atom_force( - const int &grid_index, - const int &size, - double*** psir_ylm, - double*** dr, - bool** cal_flag, - double** distance, - double* ylma, - const double &delta_r, - double*** dphi_x, - double*** dphi_y, - double*** dphi_z) -{ - const Numerical_Orbital_Lm* pointer; - double mt[3]; - // Peize Lin change rly, grly 2016-08-26 - static std::vector rly; - static std::vector> grly; - for (int id=0; idbxyz; ++ib) - { - // meshcell_pos: z is the fastest - dr[ib][id][0] = GlobalC::GridT.meshcell_pos[ib][0] + mt[0]; - dr[ib][id][1] = GlobalC::GridT.meshcell_pos[ib][1] + mt[1]; - dr[ib][id][2] = GlobalC::GridT.meshcell_pos[ib][2] + mt[2]; - - distance[ib][id] = std::sqrt(dr[ib][id][0]*dr[ib][id][0] - + dr[ib][id][1]*dr[ib][id][1] + dr[ib][id][2]*dr[ib][id][2]); - - if(distance[ib][id] < GlobalC::ORB.Phi[it].getRcut()) - { - cal_flag[ib][id]=true; - } - else - { - cal_flag[ib][id]=false; - continue; - } - - // get the 'phi' and 'dphi'. - ModuleBase::Ylm::grad_rl_sph_harm(GlobalC::ucell.atoms[it].nwl, dr[ib][id][0], dr[ib][id][1], dr[ib][id][2], rly, grly); - -// Ylm::sph_harm ( GlobalC::ucell.atoms[it].nwl, -// dr[ib][id][0] / distance[ib][id], -// dr[ib][id][1] / distance[ib][id], -// dr[ib][id][2] / distance[ib][id], -// ylma); - - - //------------------------------------------------- - // Here we can not deal with the situation on - // r = 0, so if r = 0, r-->1e-9 - //------------------------------------------------- - - if (distance[ib][id] < 1e-9) // pengfei Li add 2016-3-3 - { - distance[ib][id] = 1e-9; - } - - // these parameters are about interpolation - // because once we know the distance from atom to grid point, - // we can get the parameters we need to do interpolation and - // store them first!! these can save a lot of effort. - const double position = distance[ib][id] / delta_r; - - const int iq = static_cast(position); - const double x0 = position - static_cast(iq); - const double x1 = 1.0 - x0; - const double x2 = 2.0 - x0; - const double x3 = 3.0 - x0; - const double x12 = x1*x2 / 6.0; - const double x03 = x0*x3 / 2.0; - - double tmp = 0.0;//mohan fix bug 2011-05-04 - double dtmp = 0.0; - for (int iw=0; iw< atom->nw; ++iw) - { - if ( atom->iw2_new[iw] ) - { - pointer = &GlobalC::ORB.Phi[it].PhiLN( - atom->iw2l[iw], - atom->iw2n[iw]); - - if(iq >= pointer->nr_uniform-4) - { - tmp = dtmp = 0.0; - } - else - { - // Efficient!! to get the orbital value at this point. - tmp = x12*(pointer->psi_uniform[iq]*x3 - +pointer->psi_uniform[iq+3]*x0) - + x03*(pointer->psi_uniform[iq+1]*x2 - -pointer->psi_uniform[iq+2]*x1); - - dtmp = x12*(pointer->dpsi_uniform[iq]*x3 - +pointer->dpsi_uniform[iq+3]*x0) - + x03*(pointer->dpsi_uniform[iq+1]*x2 - -pointer->dpsi_uniform[iq+2]*x1); - - //dtmp = x12*(pointer->psi_uniform[iq]*x3 - //+pointer->psi_uniform[iq+3]*x0) - //+ x03*(pointer->psi_uniform[iq+1]*x2 - //-pointer->psi_uniform[iq+2]*x1); - } - }// new l is used. - - int ll = atom->iw2l[iw]; - int idx_lm = atom->iw2_ylm[iw]; - //special case for distance[id] -> 0 - //Problems Remained - //You have to add this two lines - double rr = distance[ib][id]; - /*if (rr < 1e-9) - { - if (ll == 0) - { - psir_ylm[ib][id][iw] = tmp * rly[idx_lm]; - dphi_x[ib][id][iw] = dphi_y[ib][id][iw] = dphi_z[ib][id][iw] = 0.0; - } - else - { - pointer = &GlobalC::ORB.Phi[it]. - PhiLN(atom->iw2l[iw], atom->iw2n[iw]); - - double Zty = pointer->zty; - psir_ylm[ib][id][iw] = Zty * rly[idx_lm]; - dphi_x[ib][id][iw] = Zty * grly[idx_lm][0]; - dphi_y[ib][id][iw] = Zty * grly[idx_lm][1]; - dphi_z[ib][id][iw] = Zty * grly[idx_lm][2]; - } - }*/ - //else - //{ - double rl; - if(ll==0) - { - rl = 1.0; - } - else if(ll==1) - { - rl = rr; - } - else - { - rl = pow(rr, ll); - } - - psir_ylm[ib][id][iw] = tmp * rly[idx_lm] / rl; - double tmpdphi_rly = (dtmp - tmp * ll / rr) / rl * rly[idx_lm] / rr; - double tmprl = tmp/rl; - dphi_x[ib][id][iw] = tmpdphi_rly * dr[ib][id][0] + tmprl * grly[idx_lm][0]; - dphi_y[ib][id][iw] = tmpdphi_rly * dr[ib][id][1] + tmprl * grly[idx_lm][1]; - dphi_z[ib][id][iw] = tmpdphi_rly * dr[ib][id][2] + tmprl * grly[idx_lm][2]; - //} - } - }//end ib - }// int id - return; -} - - diff --git a/source/src_lcao/gint_k_fvl_new.cpp b/source/src_lcao/gint_k_fvl_new.cpp deleted file mode 100644 index b1b856c3e9..0000000000 --- a/source/src_lcao/gint_k_fvl_new.cpp +++ /dev/null @@ -1,110 +0,0 @@ -#include "gint_k.h" -#include "../src_pw/global.h" -#include "global_fp.h" // mohan add 2021-01-30 - -#include "../module_base/ylm.h" -#include "../module_base/timer.h" - -void Gint_k::cal_force_k( - const bool isforce, - const bool isstress, - ModuleBase::matrix& fvl_dphi, - ModuleBase::matrix& svl_dphi, - const double *vl) -{ - ModuleBase::TITLE("Gint_k","cal_force_k"); - ModuleBase::timer::tick("Gint_k","cal_force_k"); - - const int max_size = GlobalC::GridT.max_atom; - - if(max_size) - { - const int nbx = GlobalC::GridT.nbx; - const int nby = GlobalC::GridT.nby; - const int nbz_start = GlobalC::GridT.nbzp_start; - const int nbz = GlobalC::GridT.nbzp; - const double dv = GlobalC::ucell.omega/GlobalC::rhopw->nxyz; - - const int ncyz = GlobalC::rhopw->ny*GlobalC::rhopw->nplane; // mohan add 2012-03-25 - - for (int i=0; ibx; - for (int j=0; jby; - for (int k=nbz_start; kbz-GlobalC::rhopw->startz_current; - - const int grid_index = (k-nbz_start) + j * nbz + i * nby * nbz; - - // get the value: how many atoms has orbital value on this grid. - const int na_grid = GlobalC::GridT.how_many_atoms[ grid_index ]; - if(na_grid==0) continue; - - // it's a uniform grid to save orbital values, so the delta_r is a constant. - const double delta_r = GlobalC::ORB.dr_uniform; - - // here vindex refers to local potentials - int* vindex = Gint_Tools::get_vindex(ncyz, ibx, jby, kbz); - - int * block_iw, * block_index, * block_size; - Gint_Tools::get_block_info(na_grid, grid_index, block_iw, block_index, block_size); - - //------------------------------------------------------ - // whether the atom-grid distance is larger than cutoff - //------------------------------------------------------ - bool **cal_flag = Gint_Tools::get_cal_flag(na_grid, grid_index); - - // set up band matrix psir_ylm and psir_DM - const int LD_pool = max_size*GlobalC::ucell.nwmax; - - Gint_Tools::Array_Pool psir_ylm(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_x(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_y(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::Array_Pool dpsir_ylm_z(GlobalC::bigpw->bxyz, LD_pool); - - Gint_Tools::cal_dpsir_ylm( - na_grid, grid_index, delta_r, - block_index, block_size, - cal_flag, - psir_ylm.ptr_2D, - dpsir_ylm_x.ptr_2D, - dpsir_ylm_y.ptr_2D, - dpsir_ylm_z.ptr_2D - ); - - double *vldr3 = Gint_Tools::get_vldr3(vl, ncyz, ibx, jby, kbz, dv); - const Gint_Tools::Array_Pool psir_vlbr3 = Gint_Tools::get_psir_vlbr3( - na_grid, LD_pool, - block_index, cal_flag, - vldr3, psir_ylm.ptr_2D); - - Gint_Tools::Array_Pool psir_vlbr3_DM(GlobalC::bigpw->bxyz, LD_pool); - if(isforce) - { - } - if(isstress) - { - } - - free(vldr3); vldr3=nullptr; - delete[] block_iw; - delete[] block_index; - delete[] block_size; - - for(int ib=0; ibbxyz; ++ib) - free(cal_flag[ib]); - free(cal_flag); cal_flag=nullptr; - }//k - }//j - }//i - }//max_size - - - ModuleBase::timer::tick("Gint_k","cal_force_k"); - return; -} - - diff --git a/source/src_lcao/gint_k_rho.cpp b/source/src_lcao/gint_k_rho.cpp deleted file mode 100644 index 62a42d4d66..0000000000 --- a/source/src_lcao/gint_k_rho.cpp +++ /dev/null @@ -1,301 +0,0 @@ -#include "../module_base/global_function.h" -#include "../module_base/global_variable.h" -#include "gint_k.h" -#include "../module_orbital/ORB_read.h" -#include "grid_technique.h" -#include "../module_base/ylm.h" -#include "../src_pw/global.h" -#include "../module_base/blas_connector.h" -#include "../module_base/timer.h" -#include "global_fp.h" // mohan add 2021-01-30 - -#ifdef _OPENMP -#include -#endif - -#ifdef __MKL -#include -#endif - -inline void cal_band_rho( - const int size, - const int grid_index, - const int LD_pool, - int* block_iw, - int* block_size, - int* block_index, - int* at, - int* uc, - double** psir_ylm, - int* vindex, - bool** cal_flag, - double** DM_R, - Charge* chr) -{ - char trans='N'; - double alpha_diag=1; - double alpha_nondiag=2; - double beta=1; - int inc=1; - int cal_num=0; // mohan initialize 2021-07-04 - int iw1_lo=0; - - for(int is=0; is psir_DM(GlobalC::bigpw->bxyz, LD_pool); - ModuleBase::GlobalFunc::ZEROS(psir_DM.ptr_1D, GlobalC::bigpw->bxyz*LD_pool); - - for (int ia1=0; ia1bxyz; ++ib) - { - if(cal_flag[ib][ia1]) - { - ++cal_num; - } - } - - int offset; - if(cal_num>0) - { - //find offset - const int index = GlobalC::GridT.cal_RindexAtom(0, 0, 0, iat1); - offset = -1; - for(int* find=find_start; find < find_end; find++) - { - //-------------------------------------------------------------- - // start positions of adjacent atom of 'iat' - //-------------------------------------------------------------- - if( find[0] == index ) - { - offset = find - find_start; // start positions of adjacent atom of 'iat' - break; - } - } - - assert(offset!=-1); - assert(offset < GlobalC::GridT.nad[iat1]); - } - - if(cal_num>GlobalC::bigpw->bxyz/4) - { - const int DM_start = GlobalC::GridT.nlocstartg[iat1]+ GlobalC::GridT.find_R2st[iat1][offset]; - dgemm_(&trans, &trans, &block_size[ia1], &GlobalC::bigpw->bxyz, &block_size[ia1], &alpha_diag, - &DM_R[is][DM_start], &block_size[ia1], - &psir_ylm[0][idx1], &LD_pool, - &beta, &psir_DM.ptr_2D[0][idx1], &LD_pool); - } - else if(cal_num>0) - { - const int DM_start = GlobalC::GridT.nlocstartg[iat1]+ GlobalC::GridT.find_R2st[iat1][offset]; - for(int ib=0; ibbxyz; ++ib ) - { - if(cal_flag[ib][ia1]) - { - dgemv_(&trans, &block_size[ia1], &block_size[ia1], &alpha_diag, - &DM_R[is][DM_start], &block_size[ia1], - &psir_ylm[ib][idx1], &inc, - &beta, &psir_DM.ptr_2D[ib][idx1], &inc); - } - } - } - - //ia2>ia1 - for(int ia2=ia1+1; ia2bxyz; ++ib) - { - if(cal_flag[ib][ia1] && cal_flag[ib][ia2]) - ++cal_num; - } - - int offset; - if(cal_num>0) - { - const int iat2=at[ia2]; - - // find offset - const int id2=uc[ia2]; - const int R2x = GlobalC::GridT.ucell_index2x[id2]; - const int R2y = GlobalC::GridT.ucell_index2y[id2]; - const int R2z = GlobalC::GridT.ucell_index2z[id2]; - const int dRx = R1x - R2x; - const int dRy = R1y - R2y; - const int dRz = R1z - R2z; - const int index = GlobalC::GridT.cal_RindexAtom(dRx, dRy, dRz, iat2); - offset = -1; - for(int* find=find_start; find < find_end; find++) - { - //-------------------------------------------------------------- - // start positions of adjacent atom of 'iat' - //-------------------------------------------------------------- - if( find[0] == index ) - { - offset = find - find_start; - break; - } - } - assert(offset!=-1); - assert(offset < GlobalC::GridT.nad[iat1]); - } - - if(cal_num>GlobalC::bigpw->bxyz/4) - { - const int idx2=block_index[ia2]; - const int DM_start = GlobalC::GridT.nlocstartg[iat1]+ GlobalC::GridT.find_R2st[iat1][offset]; - dgemm_(&trans, &trans, &block_size[ia2], &GlobalC::bigpw->bxyz, &block_size[ia1], &alpha_nondiag, - &DM_R[is][DM_start], &block_size[ia2], - &psir_ylm[0][idx1], &LD_pool, - &beta, &psir_DM.ptr_2D[0][idx2], &LD_pool); - } - else if(cal_num>0) - { - const int idx2=block_index[ia2]; - const int DM_start = GlobalC::GridT.nlocstartg[iat1]+ GlobalC::GridT.find_R2st[iat1][offset]; - - for(int ib=0; ibbxyz; ++ib) - { - if(cal_flag[ib][ia1] && cal_flag[ib][ia2]) - { - dgemv_(&trans, &block_size[ia2], &block_size[ia1], &alpha_nondiag, - &DM_R[is][DM_start], &block_size[ia2], - &psir_ylm[ib][idx1], &inc, - &beta, &psir_DM.ptr_2D[ib][idx2], &inc); - } - } - } // cal_num - }// ia2 - } // ia1 - - // calculate rho - double *rhop = chr->rho[is]; - for(int ib=0; ibbxyz; ++ib) - { - double r=ddot_(&block_index[size], psir_ylm[ib], &inc, psir_DM.ptr_2D[ib], &inc); - const int grid = vindex[ib]; - rhop[ grid ] += r; - } - } -} - - -void Gint_k::cal_rho_k(double** DM_R_in, Charge* chr) -{ - ModuleBase::TITLE("Gint_k","cal_rho_k"); - ModuleBase::timer::tick("Gint_k", "cal_rho_k"); - - this->DM_R = DM_R_in; - - const int max_size = GlobalC::GridT.max_atom; - - if(max_size!=0) - { -#ifdef __MKL - const int mkl_threads = mkl_get_max_threads(); - mkl_set_num_threads(1); -#endif - -#ifdef _OPENMP - #pragma omp parallel -#endif - { - const int nbx = GlobalC::GridT.nbx; - const int nby = GlobalC::GridT.nby; - const int nbz_start = GlobalC::GridT.nbzp_start; - const int nbz = GlobalC::GridT.nbzp; - - const int ncyz = GlobalC::rhopw->ny*GlobalC::rhopw->nplane; // mohan add 2012-03-25 - - // it's a uniform grid to save orbital values, so the delta_r is a constant. - const double delta_r = GlobalC::ORB.dr_uniform; - -#ifdef _OPENMP - #pragma omp for -#endif - for(int i=0; ibx; // mohan add 2012-03-25 - for(int j=0; jby; // mohan add 2012-03-25 - for(int k=nbz_start; kbz-GlobalC::rhopw->startz_current; //mohan add 2012-03-25 - - const int grid_index = (k-nbz_start) + j * nbz + i * nby * nbz; - - // get the value: how many atoms has orbital value on this grid. - const int na_grid = GlobalC::GridT.how_many_atoms[ grid_index ]; - if(na_grid==0) continue; - - // here vindex refers to local potentials - int* vindex = Gint_Tools::get_vindex(ncyz, ibx, jby, kbz); - - int * block_iw, * block_index, * block_size, * at, * uc; - Gint_Tools::get_block_info(na_grid, grid_index, block_iw, block_index, block_size, at, uc); - - //------------------------------------------------------ - // whether the atom-grid distance is larger than cutoff - //------------------------------------------------------ - bool **cal_flag = Gint_Tools::get_cal_flag(na_grid, grid_index); - - // set up band matrix psir_ylm and psir_DM - const int LD_pool = max_size*GlobalC::ucell.nwmax; - - Gint_Tools::Array_Pool psir_ylm(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::cal_psir_ylm( - na_grid, grid_index, delta_r, - block_index, block_size, - cal_flag, - psir_ylm.ptr_2D); - - cal_band_rho( - na_grid, - grid_index, - LD_pool, - block_iw, - block_size, - block_index, - at, - uc, - psir_ylm.ptr_2D, - vindex, - cal_flag, - DM_R, - chr); - - free(vindex); vindex=nullptr; - delete[] block_iw; - delete[] block_index; - delete[] block_size; - - for(int ib=0; ibbxyz; ++ib) - free(cal_flag[ib]); - free(cal_flag); cal_flag=nullptr; - }// int k - }// int j - } // int i - } // end of #pragma omp parallel -#ifdef __MKL - mkl_set_num_threads(mkl_threads); -#endif - } // end of if (max_size) - - ModuleBase::timer::tick("Gint_k","cal_rho_k"); - return; -} - - diff --git a/source/src_lcao/gint_k_vl.cpp b/source/src_lcao/gint_k_vl.cpp deleted file mode 100644 index 20376e03ca..0000000000 --- a/source/src_lcao/gint_k_vl.cpp +++ /dev/null @@ -1,265 +0,0 @@ -#include "../module_base/global_function.h" -#include "../module_base/global_variable.h" -#include "gint_k.h" -#include "../module_orbital/ORB_read.h" -#include "grid_technique.h" -#include "../module_base/ylm.h" -#include "../src_pw/global.h" -#include "../module_base/blas_connector.h" -#include "../module_base/timer.h" -//#include - -#ifdef _OPENMP -#include -#endif - -#ifdef __MKL -#include -#endif - -inline int find_offset(const int id1, const int id2, const int iat1, const int iat2, - int* find_start, int* find_end) -{ - const int R1x=GlobalC::GridT.ucell_index2x[id1]; - const int R2x=GlobalC::GridT.ucell_index2x[id2]; - const int dRx=R1x-R2x; - const int R1y=GlobalC::GridT.ucell_index2y[id1]; - const int R2y=GlobalC::GridT.ucell_index2y[id2]; - const int dRy=R1y-R2y; - const int R1z=GlobalC::GridT.ucell_index2z[id1]; - const int R2z=GlobalC::GridT.ucell_index2z[id2]; - const int dRz=R1z-R2z; - - const int index=GlobalC::GridT.cal_RindexAtom(dRx, dRy, dRz, iat2); - - int offset=-1; - for(int* find=find_start; find < find_end; ++find) - { - if( find[0] == index ) - { - offset = find - find_start; - break; - } - } - - assert(offset < GlobalC::GridT.nad[iat1]); - return offset; -} - -void Gint_k::cal_meshball_vlocal( - int na_grid, - int LD_pool, - int grid_index, - int* block_size, - int* block_index, - int* block_iw, - bool** cal_flag, - int* at, - double** psir_ylm, - double** psir_vlbr3, - double* pvpR) -{ - char transa='N', transb='T'; - double alpha=1, beta=1; - int allnw=block_index[na_grid]; - - int k=GlobalC::bigpw->bxyz; - for(int ia1=0; ia1bxyz; ++ib) - { - if(cal_flag[ib][ia1] && cal_flag[ib][ia2]) - ++cal_num; - } - - if(cal_num==0) continue; - - const int idx2=block_index[ia2]; - int n=block_size[ia2]; - //const int I2 = GlobalC::ucell.iat2ia[iat2]; - const int mcell_index2 = GlobalC::GridT.bcell_start[grid_index] + ia2; - const int id2 = GlobalC::GridT.which_unitcell[mcell_index2]; - int offset; - offset=find_offset(id1, id2, iat1, iat2, - find_start, find_end); - - const int iatw = DM_start + GlobalC::GridT.find_R2st[iat1][offset]; - - if(cal_num>GlobalC::bigpw->bxyz/4) - { - k=GlobalC::bigpw->bxyz; - dgemm_(&transa, &transb, &n, &m, &k, &alpha, - &psir_vlbr3[0][idx2], &LD_pool, - &psir_ylm[0][idx1], &LD_pool, - &beta, &pvpR[iatw], &n); - } - else - { - for(int ib=0; ibbxyz; ++ib) - { - if(cal_flag[ib][ia1]&&cal_flag[ib][ia2]) - { - k=1; - dgemm_(&transa, &transb, &n, &m, &k, &alpha, - &psir_vlbr3[ib][idx2], &LD_pool, - &psir_ylm[ib][idx1], &LD_pool, - &beta, &pvpR[iatw], &n); - } - } - } - } - } - } -} - -void Gint_k::cal_vlocal_k(const double *vrs1, const Grid_Technique &GridT, const int spin) -{ - ModuleBase::TITLE("Gint_k","cal_vlocal_k"); - - if(!pvpR_alloc_flag) - { - ModuleBase::WARNING_QUIT("Gint_k::cal_vlocal_k","pvpR has not been allocated yet!"); - } - else - { - ModuleBase::GlobalFunc::ZEROS(this->pvpR_reduced[spin], GlobalC::GridT.nnrg); - } - - ModuleBase::timer::tick("Gint_k","vlocal"); - const int max_size = GlobalC::GridT.max_atom; - const double dv = GlobalC::ucell.omega/this->ncxyz; - - if(max_size) - { -#ifdef __MKL - const int mkl_threads = mkl_get_max_threads(); - mkl_set_num_threads(std::max(1,mkl_threads/GlobalC::GridT.nbx)); // Peize Lin update 2021.01.20 -#endif - -#ifdef _OPENMP - #pragma omp parallel -#endif - { -#ifdef _OPENMP - double* pvpR_reduced_thread; - pvpR_reduced_thread = new double[GlobalC::GridT.nnrg]; - ModuleBase::GlobalFunc::ZEROS(pvpR_reduced_thread, GlobalC::GridT.nnrg); -#endif - const int nbx = GlobalC::GridT.nbx; - const int nby = GlobalC::GridT.nby; - const int nbz_start = GlobalC::GridT.nbzp_start; - const int nbz = GlobalC::GridT.nbzp; - - const int ncyz = GlobalC::rhopw->ny*GlobalC::rhopw->nplane; // mohan add 2012-03-25 - - // it's a uniform grid to save orbital values, so the delta_r is a constant. - const double delta_r = GlobalC::ORB.dr_uniform; - -#ifdef _OPENMP - #pragma omp for -#endif - for(int i=0; ibx; - for(int j=0; jby; - // count the z according to big box. - for(int k=nbz_start; kbz-GlobalC::rhopw->startz_current; //mohan add 2012-03-25 - - const int grid_index = (k-nbz_start) + j * nbz + i * nby * nbz; - - // get the value: how many atoms has orbital value on this grid. - const int na_grid = GlobalC::GridT.how_many_atoms[ grid_index ]; - if(na_grid==0) continue; - - // here vindex refers to local potentials - int* vindex = Gint_Tools::get_vindex(ncyz, ibx, jby, kbz); - - int * block_iw, * block_index, * block_size, * at, * uc; - Gint_Tools::get_block_info(na_grid, grid_index, block_iw, block_index, block_size, at, uc); - - //------------------------------------------------------ - // whether the atom-grid distance is larger than cutoff - //------------------------------------------------------ - bool **cal_flag = Gint_Tools::get_cal_flag(na_grid, grid_index); - - // set up band matrix psir_ylm and psir_DM - const int LD_pool = max_size*GlobalC::ucell.nwmax; - - Gint_Tools::Array_Pool psir_ylm(GlobalC::bigpw->bxyz, LD_pool); - Gint_Tools::cal_psir_ylm( - na_grid, grid_index, delta_r, - block_index, block_size, - cal_flag, - psir_ylm.ptr_2D); - - //------------------------------------------------------------------ - // extract the local potentials. - //------------------------------------------------------------------ - double *vldr3 = Gint_Tools::get_vldr3(vrs1, ncyz, ibx, jby, kbz, dv); - - const Gint_Tools::Array_Pool psir_vlbr3 = Gint_Tools::get_psir_vlbr3( - na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D); - - #ifdef _OPENMP - cal_meshball_vlocal(na_grid, LD_pool, grid_index, - block_size, block_index, block_iw, cal_flag, at, - psir_ylm.ptr_2D, psir_vlbr3.ptr_2D, - pvpR_reduced_thread); - #else - cal_meshball_vlocal(na_grid, LD_pool, grid_index, - block_size, block_index, block_iw, cal_flag, at, - psir_ylm.ptr_2D, psir_vlbr3.ptr_2D, - this->pvpR_reduced[spin]); - #endif - free(vldr3); vldr3=nullptr; - delete[] block_iw; - delete[] block_index; - delete[] block_size; - - for(int ib=0; ibbxyz; ++ib) - free(cal_flag[ib]); - free(cal_flag); cal_flag=nullptr; - }// int k - }// int j - } // int i - -#ifdef _OPENMP - #pragma omp critical(cal_vl_k) - for(int innrg=0; innrg Date: Tue, 7 Jun 2022 16:33:18 +0800 Subject: [PATCH 02/70] fixed some memory leaks --- source/module_gint/gint.cpp | 6 ------ source/module_gint/gint_gamma_vl.cpp | 12 ++++++++++-- source/module_gint/gint_k_pvpr.cpp | 1 + source/src_lcao/DM_gamma.cpp | 1 + source/src_lcao/LCAO_diago.cpp | 2 +- source/src_lcao/LCAO_evolve.cpp | 8 +++++++- source/src_lcao/run_md_lcao.cpp | 2 +- source/src_pw/run_md_pw.cpp | 1 + 8 files changed, 22 insertions(+), 11 deletions(-) diff --git a/source/module_gint/gint.cpp b/source/module_gint/gint.cpp index 08f4c5c8a5..4fde68ada9 100644 --- a/source/module_gint/gint.cpp +++ b/source/module_gint/gint.cpp @@ -50,12 +50,6 @@ void Gint::cal_gint(Gint_inout *inout) } } - if(inout->job==Gint_Tools::job_type::vlocal && GlobalV::GAMMA_ONLY_LOCAL && lgd>0) - { - this->pvpR_grid = new double[lgd*lgd]; - ModuleBase::GlobalFunc::ZEROS(pvpR_grid, lgd*lgd); - } - //perpare auxiliary arrays to store thread-specific values #ifdef _OPENMP double* pvpR_thread; diff --git a/source/module_gint/gint_gamma_vl.cpp b/source/module_gint/gint_gamma_vl.cpp index cc55f5f303..d9779e7685 100644 --- a/source/module_gint/gint_gamma_vl.cpp +++ b/source/module_gint/gint_gamma_vl.cpp @@ -29,13 +29,21 @@ extern "C" void Gint_Gamma::cal_vlocal(Gint_inout *inout) { - this->cal_gint(inout); const int max_size = GlobalC::GridT.max_atom; const int lgd = GlobalC::GridT.lgd; if(inout->job==Gint_Tools::job_type::vlocal) { - vl_grid_to_2D(lgd,inout->lm[0]); + if (max_size >0 && lgd > 0) + { + pvpR_grid = new double[lgd*lgd]; + ModuleBase::GlobalFunc::ZEROS(pvpR_grid, lgd*lgd); + } + + this->cal_gint(inout); + + this->vl_grid_to_2D(lgd,inout->lm[0]); + if (max_size >0 && lgd > 0) delete[] pvpR_grid; } } diff --git a/source/module_gint/gint_k_pvpr.cpp b/source/module_gint/gint_k_pvpr.cpp index 3ab96eb24b..0a7c4c1cad 100644 --- a/source/module_gint/gint_k_pvpr.cpp +++ b/source/module_gint/gint_k_pvpr.cpp @@ -352,6 +352,7 @@ void Gint_k::folding_vl_k(const int &ik, LCAO_Matrix *LM) } delete[] pvp_nc[spin]; } + delete[] pvp_nc; } ModuleBase::timer::tick("Gint_k","Distri"); diff --git a/source/src_lcao/DM_gamma.cpp b/source/src_lcao/DM_gamma.cpp index e2330b98ef..5c17846655 100644 --- a/source/src_lcao/DM_gamma.cpp +++ b/source/src_lcao/DM_gamma.cpp @@ -43,6 +43,7 @@ int Local_Orbital_Charge::setAlltoallvParameter(MPI_Comm comm_2D, int blacs_ctxt // ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"lgd_now",lgd_now); receiver_size=lgd_now*lgd_now; + delete[] receiver_size_process; receiver_size_process=new int[nprocs]; delete[] receiver_displacement_process; receiver_displacement_process=new int[nprocs]; diff --git a/source/src_lcao/LCAO_diago.cpp b/source/src_lcao/LCAO_diago.cpp index 1594f85caf..bb11128f49 100644 --- a/source/src_lcao/LCAO_diago.cpp +++ b/source/src_lcao/LCAO_diago.cpp @@ -132,7 +132,7 @@ void Diago_LCAO_Matrix::using_LAPACK_complex(const int &ik, std::complex { GlobalC::wf.ekb[ik][ib] = en[ib]; } - + delete[] en; return; } diff --git a/source/src_lcao/LCAO_evolve.cpp b/source/src_lcao/LCAO_evolve.cpp index 1e693a6ba1..646402a12f 100644 --- a/source/src_lcao/LCAO_evolve.cpp +++ b/source/src_lcao/LCAO_evolve.cpp @@ -270,7 +270,8 @@ void Evolve_LCAO_Matrix::using_LAPACK_complex(const int& ik, std::complex Date: Tue, 7 Jun 2022 16:43:40 +0800 Subject: [PATCH 03/70] replace new XXX[1] by nullptr --- source/module_cell/atom_pseudo.cpp | 4 +-- source/module_cell/atom_spec.cpp | 14 +++++----- source/module_cell/pseudo_nc.cpp | 22 ++++++++-------- source/module_cell/read_pp.cpp | 24 ++++++++--------- source/module_cell/read_pp_blps.cpp | 10 +++---- source/module_cell/read_pp_upf100.cpp | 4 +-- source/module_cell/setup_nonlocal.cpp | 2 +- source/module_cell/unitcell.cpp | 2 +- source/module_deepks/LCAO_deepks.cpp | 6 ++--- source/module_deepks/test/klist_1.cpp | 4 +-- .../module_deepks/test/parallel_orbitals.cpp | 4 +-- source/module_gint/gint_gamma.cpp | 16 ++++++------ source/module_gint/grid_bigcell.cpp | 2 +- source/module_gint/grid_meshball.cpp | 2 +- source/module_gint/grid_meshk.cpp | 6 ++--- source/module_gint/grid_technique.cpp | 22 ++++++++-------- source/module_orbital/ORB_atomic.cpp | 2 +- source/module_orbital/ORB_table_alpha.cpp | 10 +++---- source/module_orbital/ORB_table_beta.cpp | 8 +++--- source/module_orbital/ORB_table_phi.cpp | 8 +++--- source/module_orbital/parallel_orbitals.cpp | 14 +++++----- source/module_pw/pw_distributeg.cpp | 4 +-- source/module_surchem/surchem.cpp | 6 ++--- source/src_ions/bfgs_basic.cpp | 12 ++++----- source/src_ions/ions_move_cg.cpp | 8 +++--- source/src_ions/ions_move_sd.cpp | 4 +-- source/src_ions/lattice_change_cg.cpp | 8 +++--- source/src_lcao/test/gamma_rho_mock.h | 26 +++++++++---------- source/src_lcao/wavefunc_in_pw.cpp | 4 +-- source/src_parallel/ft.cpp | 12 ++++----- source/src_parallel/parallel_kpoints.cpp | 6 ++--- source/src_parallel/parallel_pw.cpp | 20 +++++++------- source/src_parallel/subgrid_oper.cpp | 2 +- source/src_pw/VL_in_pw.cpp | 4 +-- source/src_pw/charge_extra.cpp | 8 +++--- source/src_pw/hamilt_pw.cu | 8 +++--- source/src_pw/hamilt_pw_hip.cpp | 6 ++--- source/src_pw/magnetism.cpp | 6 ++--- source/src_pw/potential.cpp | 4 +-- source/src_pw/wf_atomic.cpp | 2 +- 40 files changed, 168 insertions(+), 168 deletions(-) diff --git a/source/module_cell/atom_pseudo.cpp b/source/module_cell/atom_pseudo.cpp index 268e83e3ac..b68c028880 100644 --- a/source/module_cell/atom_pseudo.cpp +++ b/source/module_cell/atom_pseudo.cpp @@ -6,8 +6,8 @@ Atom_pseudo::Atom_pseudo() pseudo_fn = "not_init"; mass = 0.0; - for(int is=0;is<4;is++) this->index1_soc[is] = new int[1]; - for(int is=0;is<4;is++) this->index2_soc[is] = new int[1]; + for(int is=0;is<4;is++) this->index1_soc[is] = nullptr; + for(int is=0;is<4;is++) this->index2_soc[is] = nullptr; } diff --git a/source/module_cell/atom_spec.cpp b/source/module_cell/atom_spec.cpp index 4ea62d70a7..8a2ebbb02d 100644 --- a/source/module_cell/atom_spec.cpp +++ b/source/module_cell/atom_spec.cpp @@ -14,13 +14,13 @@ Atom::Atom() tau = new ModuleBase::Vector3[1]; taud = new ModuleBase::Vector3[1]; vel = new ModuleBase::Vector3[1]; - mag = new double[1]; - l_nchi = new int[1]; - iw2l = new int[1]; - iw2n = new int[1]; - iw2m = new int[1]; - iw2_ylm = new int[1]; - iw2_new = new bool[1]; + mag = nullptr; + l_nchi = nullptr; + iw2l = nullptr; + iw2n = nullptr; + iw2m = nullptr; + iw2_ylm = nullptr; + iw2_new = nullptr; } Atom::~Atom() diff --git a/source/module_cell/pseudo_nc.cpp b/source/module_cell/pseudo_nc.cpp index e34d5535d6..a652904ef6 100644 --- a/source/module_cell/pseudo_nc.cpp +++ b/source/module_cell/pseudo_nc.cpp @@ -4,25 +4,25 @@ pseudo_nc::pseudo_nc() { // pseudo_h els = new std::string[1]; - lchi = new int[1]; - oc = new double[1]; - jjj = new double[1]; - jchi = new double[1]; - nn = new int[1]; + lchi = nullptr; + oc = nullptr; + jjj = nullptr; + jchi = nullptr; + nn = nullptr; has_so = false; zv = 0; // pseudo local parts - vloc_at = new double[1]; + vloc_at = nullptr; // pseudo_atom - r = new double[1]; - rab = new double[1]; - rho_at = new double[1]; - rho_atc = new double[1]; + r = nullptr; + rab = nullptr; + rho_at = nullptr; + rho_atc = nullptr; // pseudo_nc - lll = new int[1]; + lll = nullptr; } pseudo_nc::~pseudo_nc() diff --git a/source/module_cell/read_pp.cpp b/source/module_cell/read_pp.cpp index 4f54a65d3d..67ba801670 100644 --- a/source/module_cell/read_pp.cpp +++ b/source/module_cell/read_pp.cpp @@ -12,22 +12,22 @@ using namespace std; Pseudopot_upf::Pseudopot_upf() { this->els = new std::string[1]; - this->lchi = new int[1]; - this->oc = new double[1]; + this->lchi = nullptr; + this->oc = nullptr; - this->r = new double[1]; - this->rab = new double[1]; - this->vloc = new double[1]; + this->r = nullptr; + this->rab = nullptr; + this->vloc = nullptr; - this->kkbeta = new int[1]; - this->lll = new int[1]; + this->kkbeta = nullptr; + this->lll = nullptr; - this->rho_at = new double[1]; - this->rho_atc = new double[1]; + this->rho_at = nullptr; + this->rho_atc = nullptr; - this->nn = new int[1];//zhengdy-soc - this->jchi = new double[1]; - this->jjj = new double[1]; + this->nn = nullptr;//zhengdy-soc + this->jchi = nullptr; + this->jjj = nullptr; functional_error = 0;//xiaohui add 2015-03-24 } diff --git a/source/module_cell/read_pp_blps.cpp b/source/module_cell/read_pp_blps.cpp index 249da34976..7062010d62 100644 --- a/source/module_cell/read_pp_blps.cpp +++ b/source/module_cell/read_pp_blps.cpp @@ -9,8 +9,8 @@ int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs) this->nbeta = 0; delete[] kkbeta; delete[] lll; - this->kkbeta = new int[1]; - this->lll = new int[1]; + this->kkbeta = nullptr; + this->lll = nullptr; this->beta.create(1, 1); this->dion.create(1, 1); @@ -18,9 +18,9 @@ int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs) delete[] nn; delete[] jchi; delete[] jjj; - this->nn = new int[1]; - this->jchi = new double[1]; - this->jjj = new double[1]; + this->nn = nullptr; + this->jchi = nullptr; + this->jjj = nullptr; ModuleBase::GlobalFunc::ZEROS(nn, 1); ModuleBase::GlobalFunc::ZEROS(jchi, 1); ModuleBase::GlobalFunc::ZEROS(jjj, 1); diff --git a/source/module_cell/read_pp_upf100.cpp b/source/module_cell/read_pp_upf100.cpp index a116bcd224..7354f8c520 100644 --- a/source/module_cell/read_pp_upf100.cpp +++ b/source/module_cell/read_pp_upf100.cpp @@ -281,8 +281,8 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs) { delete[] kkbeta; delete[] lll; - this->kkbeta = new int[1]; - this->lll = new int[1]; + this->kkbeta = nullptr; + this->lll = nullptr; this->beta.create(1, 1); this->dion.create(1, 1); return; diff --git a/source/module_cell/setup_nonlocal.cpp b/source/module_cell/setup_nonlocal.cpp index 34377123db..2fe6aed8f0 100644 --- a/source/module_cell/setup_nonlocal.cpp +++ b/source/module_cell/setup_nonlocal.cpp @@ -10,7 +10,7 @@ InfoNonlocal::InfoNonlocal() { this->Beta = new Numerical_Nonlocal[1]; - this->nproj = new int[1]; + this->nproj = nullptr; this->nprojmax = 0; this->rcutmax_Beta = 0.0; } diff --git a/source/module_cell/unitcell.cpp b/source/module_cell/unitcell.cpp index 77ae6301d8..8826130c5f 100644 --- a/source/module_cell/unitcell.cpp +++ b/source/module_cell/unitcell.cpp @@ -44,7 +44,7 @@ UnitCell::UnitCell() omega = 0.0; atom_label = new string[1]; - atom_mass = new double[1]; + atom_mass = nullptr; pseudo_fn = new string[1]; } diff --git a/source/module_deepks/LCAO_deepks.cpp b/source/module_deepks/LCAO_deepks.cpp index b92f5655e1..00d9b18a98 100644 --- a/source/module_deepks/LCAO_deepks.cpp +++ b/source/module_deepks/LCAO_deepks.cpp @@ -31,9 +31,9 @@ LCAO_Deepks::LCAO_Deepks() { alpha_index = new ModuleBase::IntArray[1]; inl_index = new ModuleBase::IntArray[1]; - inl_l = new int[1]; - H_V_delta = new double[1]; - H_V_deltaR = new double[1]; + inl_l = nullptr; + H_V_delta = nullptr; + H_V_deltaR = nullptr; } //Desctructor of the class diff --git a/source/module_deepks/test/klist_1.cpp b/source/module_deepks/test/klist_1.cpp index 9beeaf87bb..93957dba1d 100644 --- a/source/module_deepks/test/klist_1.cpp +++ b/source/module_deepks/test/klist_1.cpp @@ -11,8 +11,8 @@ namespace Test_Deepks kvec_c = new ModuleBase::Vector3[1]; kvec_d.resize(1); - wk = new double[1]; - isk = new int[1]; + wk = nullptr; + isk = nullptr; nkstot = 0; } diff --git a/source/module_deepks/test/parallel_orbitals.cpp b/source/module_deepks/test/parallel_orbitals.cpp index 2d5f45a029..23aaf6df12 100644 --- a/source/module_deepks/test/parallel_orbitals.cpp +++ b/source/module_deepks/test/parallel_orbitals.cpp @@ -5,8 +5,8 @@ namespace Test_Deepks Parallel_Orbitals::Parallel_Orbitals() { - trace_loc_row = new int[1]; - trace_loc_col = new int[1]; + trace_loc_row = nullptr; + trace_loc_col = nullptr; } Parallel_Orbitals::~Parallel_Orbitals() diff --git a/source/module_gint/gint_gamma.cpp b/source/module_gint/gint_gamma.cpp index 9a7efa3932..933b0028a6 100644 --- a/source/module_gint/gint_gamma.cpp +++ b/source/module_gint/gint_gamma.cpp @@ -15,18 +15,18 @@ Gint_Gamma::Gint_Gamma() { sender_index_size = 1; - sender_local_index = new int[1]; - sender_size_process = new int[1]; - sender_displacement_process = new int[1]; + sender_local_index = nullptr; + sender_size_process = nullptr; + sender_displacement_process = nullptr; sender_size=1; - sender_buffer=new double[1]; + sender_buffer=nullptr; receiver_index_size=1; - receiver_global_index = new int[1]; - receiver_size_process = new int[1]; - receiver_displacement_process = new int[1]; + receiver_global_index = nullptr; + receiver_size_process = nullptr; + receiver_displacement_process = nullptr; receiver_size=1; - receiver_buffer=new double[1]; + receiver_buffer=nullptr; } Gint_Gamma::~Gint_Gamma() diff --git a/source/module_gint/grid_bigcell.cpp b/source/module_gint/grid_bigcell.cpp index 95f056e717..81190a09ad 100644 --- a/source/module_gint/grid_bigcell.cpp +++ b/source/module_gint/grid_bigcell.cpp @@ -8,7 +8,7 @@ Grid_BigCell::Grid_BigCell() { this->flag_tib = false; - this->index_atom = new int[1]; + this->index_atom = nullptr; this->orbital_rmax = 0.0; this->nxe = this->nye = this->nze = 0; this->bigcell_dx = 0.0; diff --git a/source/module_gint/grid_meshball.cpp b/source/module_gint/grid_meshball.cpp index 080c494834..d9d6054cf7 100644 --- a/source/module_gint/grid_meshball.cpp +++ b/source/module_gint/grid_meshball.cpp @@ -8,7 +8,7 @@ Grid_MeshBall::Grid_MeshBall() this->flag_mp = false; - this->index_ball = new int[1]; + this->index_ball = nullptr; } Grid_MeshBall::~Grid_MeshBall() diff --git a/source/module_gint/grid_meshk.cpp b/source/module_gint/grid_meshk.cpp index f2e5b6b092..634ff3e829 100644 --- a/source/module_gint/grid_meshk.cpp +++ b/source/module_gint/grid_meshk.cpp @@ -3,9 +3,9 @@ Grid_MeshK::Grid_MeshK() { - ucell_index2x = new int[1]; - ucell_index2y = new int[1]; - ucell_index2z = new int[1]; + ucell_index2x = nullptr; + ucell_index2y = nullptr; + ucell_index2z = nullptr; } Grid_MeshK::~Grid_MeshK() diff --git a/source/module_gint/grid_technique.cpp b/source/module_gint/grid_technique.cpp index e39c8cb1c5..f7545e67a9 100644 --- a/source/module_gint/grid_technique.cpp +++ b/source/module_gint/grid_technique.cpp @@ -13,17 +13,17 @@ Grid_Technique GridT; Grid_Technique::Grid_Technique() { - this->nlocdimg = new int[1]; - this->nlocstartg = new int[1]; - this->nad = new int[1]; - this->how_many_atoms = new int[1]; - this->start_ind = new int[1]; - this->which_atom = new int[1]; - this->which_bigcell = new int[1]; - this->which_unitcell = new int[1]; - this->bcell_start = new int[1]; - this->in_this_processor = new bool[1]; - this->trace_lo = new int[1]; + this->nlocdimg = nullptr; + this->nlocstartg = nullptr; + this->nad = nullptr; + this->how_many_atoms = nullptr; + this->start_ind = nullptr; + this->which_atom = nullptr; + this->which_bigcell = nullptr; + this->which_unitcell = nullptr; + this->bcell_start = nullptr; + this->in_this_processor = nullptr; + this->trace_lo = nullptr; this->total_atoms_on_grid = 0; allocate_find_R2 = false; diff --git a/source/module_orbital/ORB_atomic.cpp b/source/module_orbital/ORB_atomic.cpp index f2a3ed438f..ea9c7cec0c 100644 --- a/source/module_orbital/ORB_atomic.cpp +++ b/source/module_orbital/ORB_atomic.cpp @@ -9,7 +9,7 @@ Numerical_Orbital::Numerical_Orbital() { //make std::pair of new and delete //question remains - this->nchi = new int[1]; + this->nchi = nullptr; this->phiLN = new Numerical_Orbital_Lm[1]; } diff --git a/source/module_orbital/ORB_table_alpha.cpp b/source/module_orbital/ORB_table_alpha.cpp index 2914b7a5d2..476db2ab14 100644 --- a/source/module_orbital/ORB_table_alpha.cpp +++ b/source/module_orbital/ORB_table_alpha.cpp @@ -22,11 +22,11 @@ ORB_table_alpha::ORB_table_alpha() nlm = 0; Rmesh = 0; - kpoint = new double[1]; - r = new double[1]; - rab = new double[1]; - kab = new double[1]; - DS_2Lplus1 = new int[1]; + kpoint = nullptr; + r = nullptr; + rab = nullptr; + kab = nullptr; + DS_2Lplus1 = nullptr; } ORB_table_alpha::~ORB_table_alpha() diff --git a/source/module_orbital/ORB_table_beta.cpp b/source/module_orbital/ORB_table_beta.cpp index 2ccbc8c8f7..bd877b104e 100644 --- a/source/module_orbital/ORB_table_beta.cpp +++ b/source/module_orbital/ORB_table_beta.cpp @@ -21,10 +21,10 @@ ORB_table_beta::ORB_table_beta() nlm = 0; Rmesh = 0; - kpoint = new double[1]; - r=new double[1]; - rab=new double[1]; - kab=new double[1]; + kpoint = nullptr; + r=nullptr; + rab=nullptr; + kab=nullptr; } ORB_table_beta::~ORB_table_beta() diff --git a/source/module_orbital/ORB_table_phi.cpp b/source/module_orbital/ORB_table_phi.cpp index ba67c5eeab..0d01a7c64f 100644 --- a/source/module_orbital/ORB_table_phi.cpp +++ b/source/module_orbital/ORB_table_phi.cpp @@ -22,10 +22,10 @@ ORB_table_phi::ORB_table_phi() nlm = 0; Rmesh = 0; - kpoint = new double[1]; - r=new double[1]; - rab=new double[1]; - kab=new double[1]; + kpoint = nullptr; + r=nullptr; + rab=nullptr; + kab=nullptr; } ORB_table_phi::~ORB_table_phi() diff --git a/source/module_orbital/parallel_orbitals.cpp b/source/module_orbital/parallel_orbitals.cpp index 7196598f23..1013caa9d9 100644 --- a/source/module_orbital/parallel_orbitals.cpp +++ b/source/module_orbital/parallel_orbitals.cpp @@ -10,22 +10,22 @@ extern "C" #endif Parallel_Orbitals::Parallel_Orbitals() { - loc_sizes = new int[1]; - trace_loc_row = new int[1]; - trace_loc_col = new int[1]; + loc_sizes = nullptr; + trace_loc_row = nullptr; + trace_loc_col = nullptr; testpb = 0;//mohan add 2011-03-16 alloc_Z_LOC = false; //xiaohui add 2014-12-22 // default value of nb is 1, // but can change to larger value from input. nb = 1; - MatrixInfo.row_set = new int[1]; - MatrixInfo.col_set = new int[1]; + MatrixInfo.row_set = nullptr; + MatrixInfo.col_set = nullptr; //in multi-k, 2D-block-division variables for FT (R<->k) nnr = 1; - nlocdim = new int[1]; - nlocstart = new int[1]; + nlocdim = nullptr; + nlocstart = nullptr; } diff --git a/source/module_pw/pw_distributeg.cpp b/source/module_pw/pw_distributeg.cpp index e7d00d09e7..451165d23e 100644 --- a/source/module_pw/pw_distributeg.cpp +++ b/source/module_pw/pw_distributeg.cpp @@ -114,9 +114,9 @@ void PW_Basis::get_ig2isz_is2fftixy( { if (this->npw == 0) { - if(this->ig2isz!=nullptr) delete[] this->ig2isz; this->ig2isz = new int[1]; // map ig to the z coordinate of this planewave. + if(this->ig2isz!=nullptr) delete[] this->ig2isz; this->ig2isz = nullptr; // map ig to the z coordinate of this planewave. this->ig2isz[0] = 0; - if(this->is2fftixy!=nullptr) delete[] this->is2fftixy; this->is2fftixy = new int[1]; // map is (index of sticks) to ixy (iy + ix * fftny). + if(this->is2fftixy!=nullptr) delete[] this->is2fftixy; this->is2fftixy = nullptr; // map is (index of sticks) to ixy (iy + ix * fftny). this->is2fftixy[0] = -1; return; } diff --git a/source/module_surchem/surchem.cpp b/source/module_surchem/surchem.cpp index 18c2779d77..50f901bad7 100644 --- a/source/module_surchem/surchem.cpp +++ b/source/module_surchem/surchem.cpp @@ -7,9 +7,9 @@ namespace GlobalC surchem::surchem() { - TOTN_real = new double[1]; - delta_phi = new double[1]; - epspot = new double[1]; + TOTN_real = nullptr; + delta_phi = nullptr; + epspot = nullptr; Vcav = ModuleBase::matrix(); Vel = ModuleBase::matrix(); qs = 0; diff --git a/source/src_ions/bfgs_basic.cpp b/source/src_ions/bfgs_basic.cpp index 02b16cccc4..f12a394f6b 100644 --- a/source/src_ions/bfgs_basic.cpp +++ b/source/src_ions/bfgs_basic.cpp @@ -8,12 +8,12 @@ double BFGS_Basic::relax_bfgs_w2 = -1.0; // defalut is 0.05 BFGS_Basic::BFGS_Basic() { - pos = new double[1]; - pos_p = new double[1]; - grad = new double[1]; - grad_p = new double[1]; - move = new double[1]; - move_p = new double[1]; + pos = nullptr; + pos_p = nullptr; + grad = nullptr; + grad_p = nullptr; + move = nullptr; + move_p = nullptr; bfgs_ndim = 1; } diff --git a/source/src_ions/ions_move_cg.cpp b/source/src_ions/ions_move_cg.cpp index c0c18ae302..f610e6680a 100644 --- a/source/src_ions/ions_move_cg.cpp +++ b/source/src_ions/ions_move_cg.cpp @@ -23,10 +23,10 @@ double Ions_Move_CG::RELAX_CG_THR =-1.0; //default is 0.5 Ions_Move_CG::Ions_Move_CG() { - this->pos0 = new double[1]; - this->grad0 = new double[1]; - this->cg_grad0 = new double[1]; - this->move0 = new double[1]; + this->pos0 = nullptr; + this->grad0 = nullptr; + this->cg_grad0 = nullptr; + this->move0 = nullptr; } Ions_Move_CG::~Ions_Move_CG() diff --git a/source/src_ions/ions_move_sd.cpp b/source/src_ions/ions_move_sd.cpp index cf002b0345..9dd527142c 100644 --- a/source/src_ions/ions_move_sd.cpp +++ b/source/src_ions/ions_move_sd.cpp @@ -7,8 +7,8 @@ using namespace Ions_Move_Basic; Ions_Move_SD::Ions_Move_SD() { this->energy_saved = 1.0e10; - this->grad_saved = new double[1]; - this->pos_saved = new double[1]; + this->grad_saved = nullptr; + this->pos_saved = nullptr; } Ions_Move_SD::~Ions_Move_SD() { diff --git a/source/src_ions/lattice_change_cg.cpp b/source/src_ions/lattice_change_cg.cpp index 5878503368..99094299e4 100644 --- a/source/src_ions/lattice_change_cg.cpp +++ b/source/src_ions/lattice_change_cg.cpp @@ -22,10 +22,10 @@ using namespace Lattice_Change_Basic; Lattice_Change_CG::Lattice_Change_CG() { - this->lat0 = new double[1]; - this->grad0 = new double[1]; - this->cg_grad0 = new double[1]; - this->move0 = new double[1]; + this->lat0 = nullptr; + this->grad0 = nullptr; + this->cg_grad0 = nullptr; + this->move0 = nullptr; } Lattice_Change_CG::~Lattice_Change_CG() diff --git a/source/src_lcao/test/gamma_rho_mock.h b/source/src_lcao/test/gamma_rho_mock.h index c0f4047a1a..58ddf4b7fe 100644 --- a/source/src_lcao/test/gamma_rho_mock.h +++ b/source/src_lcao/test/gamma_rho_mock.h @@ -1898,7 +1898,7 @@ void LCAO_Orbitals::read_orb_file( InfoNonlocal::InfoNonlocal() { this->Beta = new Numerical_Nonlocal[1]; - this->nproj = new int[1]; + this->nproj = nullptr; this->nprojmax = 0; this->rcutmax_Beta = 0.0; } @@ -2198,22 +2198,22 @@ using namespace std; Pseudopot_upf::Pseudopot_upf() { this->els = new std::string[1]; - this->lchi = new int[1]; - this->oc = new double[1]; + this->lchi = nullptr; + this->oc = nullptr; - this->r = new double[1]; - this->rab = new double[1]; - this->vloc = new double[1]; + this->r = nullptr; + this->rab = nullptr; + this->vloc = nullptr; - this->kkbeta = new int[1]; - this->lll = new int[1]; + this->kkbeta = nullptr; + this->lll = nullptr; - this->rho_at = new double[1]; - this->rho_atc = new double[1]; + this->rho_at = nullptr; + this->rho_atc = nullptr; - this->nn = new int[1];//zhengdy-soc - this->jchi = new double[1]; - this->jjj = new double[1]; + this->nn = nullptr;//zhengdy-soc + this->jchi = nullptr; + this->jjj = nullptr; functional_error = 0;//xiaohui add 2015-03-24 } diff --git a/source/src_lcao/wavefunc_in_pw.cpp b/source/src_lcao/wavefunc_in_pw.cpp index 98bb609b28..cfeb7f2655 100644 --- a/source/src_lcao/wavefunc_in_pw.cpp +++ b/source/src_lcao/wavefunc_in_pw.cpp @@ -256,7 +256,7 @@ void Wavefunc_in_pw::produce_local_basis_in_pw(const int &ik,ModuleBase::Complex const int total_lm = ( GlobalC::ucell.lmax + 1) * ( GlobalC::ucell.lmax + 1); ModuleBase::matrix ylm(total_lm, npw); std::complex *aux = new std::complex[npw]; - double *chiaux = new double[1]; + double *chiaux = nullptr; ModuleBase::Vector3 *gk = new ModuleBase::Vector3[npw]; for(int ig=0;ig *aux = new std::complex[npw]; - double *chiaux = new double[1]; + double *chiaux = nullptr; ModuleBase::Vector3 *gkq = new ModuleBase::Vector3[npw]; diff --git a/source/src_parallel/ft.cpp b/source/src_parallel/ft.cpp index 11a4eda6c9..8e428471d9 100644 --- a/source/src_parallel/ft.cpp +++ b/source/src_parallel/ft.cpp @@ -19,17 +19,17 @@ FFT::FFT() this->aux4plan = new std::complex[1]; #ifdef __MPI - this->plane = new int[1]; + this->plane = nullptr; this->aux = new std::complex[1]; - this->sentc = new int[1]; - this->sdis = new int[1]; + this->sentc = nullptr; + this->sdis = nullptr; - this->recvc = new int[1]; - this->rdis = new int[1]; + this->recvc = nullptr; + this->rdis = nullptr; - this->sum = new int[1]; + this->sum = nullptr; #endif } diff --git a/source/src_parallel/parallel_kpoints.cpp b/source/src_parallel/parallel_kpoints.cpp index 4a64784131..bb03a8055f 100644 --- a/source/src_parallel/parallel_kpoints.cpp +++ b/source/src_parallel/parallel_kpoints.cpp @@ -4,9 +4,9 @@ Parallel_Kpoints::Parallel_Kpoints() { - nks_pool = new int[1]; - startk_pool = new int[1]; - whichpool = new int[1]; + nks_pool = nullptr; + startk_pool = nullptr; + whichpool = nullptr; } Parallel_Kpoints::~Parallel_Kpoints() diff --git a/source/src_parallel/parallel_pw.cpp b/source/src_parallel/parallel_pw.cpp index 6d36151196..89ef7c392a 100644 --- a/source/src_parallel/parallel_pw.cpp +++ b/source/src_parallel/parallel_pw.cpp @@ -13,20 +13,20 @@ Parallel_PW::Parallel_PW() this->ngm_i_record = 0; this->allocate_igl2g = false; - this->npps = new int[1]; - this->st_start = new int[1]; - this->nst_per = new int[1]; - this->npw_per = new int[1]; + this->npps = nullptr; + this->st_start = nullptr; + this->nst_per = nullptr; + this->npw_per = nullptr; - this->ig_l2g = new int[1]; + this->ig_l2g = nullptr; - this->index = new bool[1]; - this->index_ip = new int[1]; + this->index = nullptr; + this->index_ip = nullptr; - this->isind = new int[1]; - this->ismap = new int[1]; + this->isind = nullptr; + this->ismap = nullptr; - this->ngm_i_number = new int[1]; + this->ngm_i_number = nullptr; this->ngm_i2 = 0; this->ngm_i_record2 = 0; this->allocate_igl2g_final_scf = false; //LiuXh add 20180619 diff --git a/source/src_parallel/subgrid_oper.cpp b/source/src_parallel/subgrid_oper.cpp index e1c5d7677e..2b7fc91552 100644 --- a/source/src_parallel/subgrid_oper.cpp +++ b/source/src_parallel/subgrid_oper.cpp @@ -6,7 +6,7 @@ SubGrid_oper::SubGrid_oper() { - trace_lo_tot = new int[1]; + trace_lo_tot = nullptr; lgd=0; allocate_totwfc = false; } diff --git a/source/src_pw/VL_in_pw.cpp b/source/src_pw/VL_in_pw.cpp index e88f582574..efe4511542 100644 --- a/source/src_pw/VL_in_pw.cpp +++ b/source/src_pw/VL_in_pw.cpp @@ -8,8 +8,8 @@ pseudopot_cell_vl::pseudopot_cell_vl() { - numeric = new bool[1]; - zp = new double[1]; + numeric = nullptr; + zp = nullptr; } pseudopot_cell_vl::~pseudopot_cell_vl() diff --git a/source/src_pw/charge_extra.cpp b/source/src_pw/charge_extra.cpp index 9e7f8dad47..ac16fca848 100644 --- a/source/src_pw/charge_extra.cpp +++ b/source/src_pw/charge_extra.cpp @@ -39,10 +39,10 @@ Charge_Extra::Charge_Extra() ModuleBase::GlobalFunc::ZEROS(delta_rho3[is], GlobalC::rhopw->nrxx); } - pos_old1 = new double[1]; - pos_old2 = new double[1]; - pos_now = new double[1]; - pos_next = new double[1]; + pos_old1 = nullptr; + pos_old2 = nullptr; + pos_now = nullptr; + pos_next = nullptr; alpha = 0.0; beta = 0.0; } diff --git a/source/src_pw/hamilt_pw.cu b/source/src_pw/hamilt_pw.cu index 3366e478be..a34f6e77fc 100644 --- a/source/src_pw/hamilt_pw.cu +++ b/source/src_pw/hamilt_pw.cu @@ -116,10 +116,10 @@ int Hamilt_PW::moved = 0; Hamilt_PW::Hamilt_PW() { - // hpsi = new complex[1]; - // spsi = new complex[1]; - // GR_index = new int[1]; - // Bec = new complex[1]; + // hpsi = nullptr; + // spsi = nullptr; + // GR_index = nullptr; + // Bec = nullptr; #ifdef __CUDA CHECK_CUBLAS(cublasCreate(&hpw_handle)); #endif diff --git a/source/src_pw/hamilt_pw_hip.cpp b/source/src_pw/hamilt_pw_hip.cpp index ef5de2269d..8e8e49db0e 100644 --- a/source/src_pw/hamilt_pw_hip.cpp +++ b/source/src_pw/hamilt_pw_hip.cpp @@ -113,9 +113,9 @@ int Hamilt_PW::moved = 0; Hamilt_PW::Hamilt_PW() { - // hpsi = new complex[1]; - // spsi = new complex[1]; - // GR_index = new int[1]; + // hpsi = nullptr; + // spsi = nullptr; + // GR_index = nullptr; #ifdef __ROCM hipMalloc((void **)&GR_index_d, sizeof(int)); CHECK_CUBLAS(hipblasCreate(&hpw_handle)); diff --git a/source/src_pw/magnetism.cpp b/source/src_pw/magnetism.cpp index b465e030b3..7f178c4563 100644 --- a/source/src_pw/magnetism.cpp +++ b/source/src_pw/magnetism.cpp @@ -8,11 +8,11 @@ Magnetism::Magnetism() { this->tot_magnetization = 0.0; this->abs_magnetization = 0.0; - this->start_magnetization = new double[1]; + this->start_magnetization = nullptr; //m_loc_ = new ModuleBase::Vector3 [1]; - //angle1_ = new double[1]; - //angle2_ = new double[1]; + //angle1_ = nullptr; + //angle2_ = nullptr; } Magnetism::~Magnetism() diff --git a/source/src_pw/potential.cpp b/source/src_pw/potential.cpp index b118859088..3c3868f372 100644 --- a/source/src_pw/potential.cpp +++ b/source/src_pw/potential.cpp @@ -17,8 +17,8 @@ Potential::Potential() { - vltot = new double[1]; - vr_eff1 = new double[1]; + vltot = nullptr; + vr_eff1 = nullptr; this->out_pot = 0; } diff --git a/source/src_pw/wf_atomic.cpp b/source/src_pw/wf_atomic.cpp index 30daf92f16..89bda9ac53 100644 --- a/source/src_pw/wf_atomic.cpp +++ b/source/src_pw/wf_atomic.cpp @@ -257,7 +257,7 @@ void WF_atomic::atomic_wfc const int total_lm = (lmax_wfc + 1) * (lmax_wfc + 1); ModuleBase::matrix ylm(total_lm, np); std::complex *aux = new std::complex[np]; - double *chiaux = new double[1]; + double *chiaux = nullptr; ModuleBase::Vector3 *gk = new ModuleBase::Vector3 [np]; for (int ig=0;ig Date: Fri, 17 Jun 2022 15:17:13 +0800 Subject: [PATCH 04/70] Refactor(Hamilt): using hamilt::HamiltPW::hPsi rather than h_psi in hamilt_pw_old.cpp Perf: do not re-initialize wavefunction when cell changed Test: add init_vel=1 in MD tests in CI --- .../module_esolver/esolver_ks_lcao_elec.cpp | 7 +- source/module_hamilt/hamilt.h | 5 +- source/module_hamilt/hamilt_lcao.h | 7 - source/module_hamilt/hamilt_pw.cpp | 382 +++++++++++++++++- source/module_hamilt/hamilt_pw.h | 35 +- source/module_hsolver/diago_cg.cpp | 46 ++- source/module_hsolver/diago_cg.h | 26 +- source/module_hsolver/diago_david.cpp | 30 +- source/module_hsolver/diago_david.h | 23 +- source/module_hsolver/diago_iter_assist.cpp | 140 ++++++- source/module_hsolver/diago_iter_assist.h | 20 +- source/module_hsolver/hsolver_pw.cpp | 32 +- source/module_hsolver/hsolver_pw.h | 4 +- source/src_ions/ions.cpp | 4 +- source/src_pw/VNL_in_pw.cpp | 23 +- source/src_pw/VNL_in_pw.h | 3 +- source/src_pw/forces.cpp | 2 +- source/src_pw/hamilt_pw.cu | 2 +- source/src_pw/hamilt_pw_hip.cpp | 2 +- source/src_pw/hamilt_pw_old.cpp | 2 +- source/src_pw/sto_forces.cpp | 4 +- source/src_pw/sto_stress_pw.cpp | 2 +- source/src_pw/stress_func_nl.cpp | 2 +- source/src_pw/wavefunc.cpp | 30 +- source/src_pw/wavefunc.h | 3 +- tests/integrate/109_PW_CR/result.ref | 10 +- tests/integrate/109_PW_CR_fix_a/result.ref | 10 +- tests/integrate/109_PW_CR_fix_ab/result.ref | 10 +- tests/integrate/109_PW_CR_fix_ac/result.ref | 10 +- tests/integrate/109_PW_CR_fix_b/result.ref | 10 +- tests/integrate/109_PW_CR_fix_bc/result.ref | 10 +- tests/integrate/109_PW_CR_fix_c/result.ref | 10 +- .../integrate/109_PW_CR_fix_volume/result.ref | 10 +- .../integrate/109_PW_CR_moveatoms/result.ref | 10 +- tests/integrate/120_PW_KP_MD_NVT/INPUT | 2 + tests/integrate/170_PW_MD_1O/INPUT | 1 + tests/integrate/170_PW_MD_2O/INPUT | 1 + 37 files changed, 710 insertions(+), 220 deletions(-) diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index 6dc31f6624..212e610cbb 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -212,16 +212,19 @@ namespace ModuleESolver { GlobalC::exx_lcao.cal_exx_ions(*this->LOWF.ParaV); } + if (Exx_Global::Hybrid_Type::Generate_Matrix == GlobalC::exx_global.info.hybrid_type) { + //program should be stopped after this judgement Exx_Opt_Orb exx_opt_orb; exx_opt_orb.generate_matrix(); - ModuleBase::timer::tick("LOOP_ions", "opt_ions"); + ModuleBase::timer::tick("ESolver_KS_LCAO", "beforesolver"); return; } } - } #endif + ModuleBase::timer::tick("ESolver_KS_LCAO", "beforesolver"); + } void ESolver_KS_LCAO::beforescf(int istep) { diff --git a/source/module_hamilt/hamilt.h b/source/module_hamilt/hamilt.h index 83393ebdd5..7132d48a5a 100644 --- a/source/module_hamilt/hamilt.h +++ b/source/module_hamilt/hamilt.h @@ -16,10 +16,11 @@ class Hamilt virtual void constructHamilt() {return;} // for target K point, update consequence of hPsi() and matrix() - virtual void updateHk(const int ik) = 0; + virtual void updateHk(const int ik){return;} // core function: for solving eigenvalues of Hamiltonian with iterative method - virtual void hPsi(const psi::Psi>& psi, psi::Psi>& hpsi) const{return;} + virtual void hPsi(const std::complex *psi_in, std::complex *hpsi, const size_t size) const{return;} + virtual void sPsi(const std::complex *psi_in, std::complex *spsi, const size_t size) const{return;} // core function: return H(k) and S(k) matrixs for direct solving eigenvalues. virtual void matrix(MatrixBlock> &hk_in, MatrixBlock> &sk_in){return;} diff --git a/source/module_hamilt/hamilt_lcao.h b/source/module_hamilt/hamilt_lcao.h index 71fc71690f..237411f1a6 100644 --- a/source/module_hamilt/hamilt_lcao.h +++ b/source/module_hamilt/hamilt_lcao.h @@ -59,13 +59,6 @@ template class HamiltLCAO : public Hamilt // for target K point, update consequence of hPsi() and matrix() void updateHk(const int ik) override; - // core function: for solving eigenvalues of Hamiltonian with iterative method - virtual void hPsi(const psi::Psi>& psi, psi::Psi>& hpsi) const override - { - // should be updated for iterative diagonalization method - return; - }; - // core function: return H(k) and S(k) matrixs for direct solving eigenvalues. // not used in PW base //void matrix(MatrixBlock> &hk_in, MatrixBlock> &sk_in) override; diff --git a/source/module_hamilt/hamilt_pw.cpp b/source/module_hamilt/hamilt_pw.cpp index eadefd6659..e95dbcbc78 100644 --- a/source/module_hamilt/hamilt_pw.cpp +++ b/source/module_hamilt/hamilt_pw.cpp @@ -1,28 +1,390 @@ #include "hamilt_pw.h" +#include "module_base/blas_connector.h" +#include "module_base/global_function.h" +#include "module_base/global_variable.h" +#include "module_base/timer.h" +#include "src_parallel/parallel_reduce.h" +#include "src_pw/global.h" +#include "src_pw/myfunc.h" + namespace hamilt { -void HamiltPW::ch_mock() +void HamiltPW::updateHk(const int ik) { - return; -} + ModuleBase::TITLE("HamiltPW","updateHk"); + + // mohan add 2010-09-30 + // (1) Which spin to use. + if(GlobalV::NSPIN==2) + { + this->current_spin = GlobalC::kv.isk[ik]; + //GlobalV::CURRENT_SPIN = this->current_spin; + } + + this->current_ik = ik; + + // (2) Take the local potential. + this->current_veff = &GlobalC::pot.vr_eff(this->current_spin, 0); + /*for (int ir=0; irnrxx; ir++) + { + GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(GlobalV::CURRENT_SPIN, ir);//mohan add 2007-11-12 + }*/ + + // (3) Calculate nonlocal pseudopotential vkb + //if (GlobalC::ppcell.nkb > 0 && !LINEAR_SCALING) xiaohui modify 2013-09-02 + if(GlobalC::ppcell.nkb > 0 && (GlobalV::BASIS_TYPE=="pw" || GlobalV::BASIS_TYPE=="lcao_in_pw")) //xiaohui add 2013-09-02. Attention... + { + GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); + } + + // (4) The number of wave functions. + this->current_npw = GlobalC::kv.ngk[ik]; + //GlobalC::wf.npw = this->current_npw; + this->max_npw = GlobalC::wf.npwx; -void HamiltPW::hk_mock(const int ik) -{ - this->hpw->init_k(ik); return; } -void HamiltPW::hpsi_mock(const psi::Psi>& psi, psi::Psi>& hpsi) const +void HamiltPW::hPsi(const std::complex *psi_in, std::complex *hpsi, const size_t size) const { - for (size_t iband = 0; iband < hpsi.get_nbands(); ++iband) + ModuleBase::timer::tick("HamiltPW", "h_psi"); + int m = int(size / this->max_npw / GlobalV::NPOL); + if(int(size - m * this->max_npw * GlobalV::NPOL) != 0)m++; + int i = 0; + int j = 0; + int ig = 0; + const int ik = this->current_ik; + const double tpiba2 = GlobalC::ucell.tpiba2; + const int npwx = this->max_npw; + const int npw = this->current_npw; + const int nrxx = GlobalC::rhopw->nrxx; + + // if(GlobalV::NSPIN!=4) ModuleBase::GlobalFunc::ZEROS(hpsi, npw); + // else ModuleBase::GlobalFunc::ZEROS(hpsi, this->max_npw * GlobalV::NPOL);//added by zhengdy-soc + const int dmax = npwx * GlobalV::NPOL; + + //------------------------------------ + //(1) the kinetical energy. + //------------------------------------ + std::complex *tmhpsi; + const std::complex *tmpsi_in; + if (GlobalV::T_IN_H) + { + tmhpsi = hpsi; + tmpsi_in = psi_in; + for (int ib = 0; ib < m; ++ib) + { + for (ig = 0; ig < npw; ++ig) + { + tmhpsi[ig] = GlobalC::wfcpw->getgk2(ik, ig) * tpiba2 * tmpsi_in[ig]; + } + if (GlobalV::NSPIN == 4) + { + for (ig = npw; ig < npwx; ++ig) + { + tmhpsi[ig] = 0; + } + tmhpsi += npwx; + tmpsi_in += npwx; + for (ig = 0; ig < npw; ++ig) + { + tmhpsi[ig] = GlobalC::wfcpw->getgk2(ik, ig) * tpiba2 * tmpsi_in[ig]; + } + for (ig = npw; ig < npwx; ++ig) + { + tmhpsi[ig] = 0; + } + } + tmhpsi += npwx; + tmpsi_in += npwx; + } + } + + //------------------------------------ + //(2) the local potential. + //----------------------------------- + ModuleBase::timer::tick("HamiltPW", "vloc"); + std::complex *porter = new std::complex[GlobalC::wfcpw->nmaxgr]; + if (GlobalV::VL_IN_H) + { + tmhpsi = hpsi; + tmpsi_in = psi_in; + for (int ib = 0; ib < m; ++ib) + { + if (GlobalV::NSPIN != 4) + { + GlobalC::wfcpw->recip2real(tmpsi_in, porter, ik); + for (int ir = 0; ir < nrxx; ++ir) + { + porter[ir] *= this->current_veff[ir]; + } + GlobalC::wfcpw->real2recip(porter, tmhpsi, ik, true); + } + else + { + std::complex *porter1 = new std::complex[nrxx]; + // fft to real space and doing things. + GlobalC::wfcpw->recip2real(tmpsi_in, porter, ik); + GlobalC::wfcpw->recip2real(tmpsi_in + npwx, porter1, ik); + std::complex sup, sdown; + for (int ir = 0; ir < nrxx; ir++) + { + sup = porter[ir] * (GlobalC::pot.vr_eff(0, ir) + GlobalC::pot.vr_eff(3, ir)) + + porter1[ir] + * (GlobalC::pot.vr_eff(1, ir) + - std::complex(0.0, 1.0) * GlobalC::pot.vr_eff(2, ir)); + sdown = porter1[ir] * (GlobalC::pot.vr_eff(0, ir) - GlobalC::pot.vr_eff(3, ir)) + + porter[ir] + * (GlobalC::pot.vr_eff(1, ir) + + std::complex(0.0, 1.0) * GlobalC::pot.vr_eff(2, ir)); + porter[ir] = sup; + porter1[ir] = sdown; + } + // (3) fft back to G space. + GlobalC::wfcpw->real2recip(porter, tmhpsi, ik, true); + GlobalC::wfcpw->real2recip(porter1, tmhpsi + npwx, ik, true); + + delete[] porter1; + } + tmhpsi += dmax; + tmpsi_in += dmax; + } + } + ModuleBase::timer::tick("HamiltPW", "vloc"); + + //------------------------------------ + // (3) the nonlocal pseudopotential. + //------------------------------------ + ModuleBase::timer::tick("HamiltPW", "vnl"); + if (GlobalV::VNL_IN_H) { - for (size_t ibasis = 0; ibasis < hpsi.get_nbasis(); ++ibasis) + if (GlobalC::ppcell.nkb > 0) { - hpsi(iband, ibasis) = psi(iband, ibasis); + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + // qianrui optimize 2021-3-31 + int nkb = GlobalC::ppcell.nkb; + ModuleBase::ComplexMatrix becp(GlobalV::NPOL * m, nkb, false); + char transa = 'C'; + char transb = 'N'; + if (m == 1 && GlobalV::NPOL == 1) + { + int inc = 1; + zgemv_(&transa, + &npw, + &nkb, + &ModuleBase::ONE, + GlobalC::ppcell.vkb.c, + &npwx, + psi_in, + &inc, + &ModuleBase::ZERO, + becp.c, + &inc); + } + else + { + int npm = GlobalV::NPOL * m; + zgemm_(&transa, + &transb, + &nkb, + &npm, + &npw, + &ModuleBase::ONE, + GlobalC::ppcell.vkb.c, + &npwx, + psi_in, + &npwx, + &ModuleBase::ZERO, + becp.c, + &nkb); + } + + Parallel_Reduce::reduce_complex_double_pool(becp.c, nkb * GlobalV::NPOL * m); + + this->add_nonlocal_pp(hpsi, becp.c, m); } } + ModuleBase::timer::tick("HamiltPW", "vnl"); + //------------------------------------ + // (4) the metaGGA part + //------------------------------------ + ModuleBase::timer::tick("HamiltPW", "meta"); + if (XC_Functional::get_func_type() == 3) + { + tmhpsi = hpsi; + tmpsi_in = psi_in; + for (int ib = 0; ib < m; ++ib) + { + for (int j = 0; j < 3; j++) + { + for (int ig = 0; ig < GlobalC::kv.ngk[this->current_ik]; ig++) + { + double fact = GlobalC::wfcpw->getgpluskcar(ik, ig)[j] * tpiba2; + porter[ig] = tmpsi_in[ig] * complex(0.0, fact); + } + + GlobalC::wfcpw->recip2real(porter, porter, ik); + + for (int ir = 0; ir < nrxx; ir++) + { + porter[ir] *= GlobalC::pot.vofk(GlobalV::CURRENT_SPIN, ir); + } + GlobalC::wfcpw->real2recip(porter, porter, ik); + + for (int ig = 0; ig < npw; ig++) + { + double fact = GlobalC::wfcpw->getgpluskcar(ik, ig)[j] * tpiba2; + tmhpsi[ig] -= complex(0.0, fact) * porter[ig]; + } + } // x,y,z directions + } + } + delete[] porter; + ModuleBase::timer::tick("HamiltPW", "meta"); + ModuleBase::timer::tick("HamiltPW", "h_psi"); + return; +}//end hPsi + +void HamiltPW::sPsi +( + const std::complex *psi, + std::complex *spsi, + size_t size +) const +{ + for (size_t i=0; i *hpsi_in, + const std::complex *becp, + const int m) const +{ + ModuleBase::timer::tick("HamiltPW","add_nonlocal_pp"); + + // number of projectors + int nkb = GlobalC::ppcell.nkb; + + std::complex *ps = new std::complex [nkb * GlobalV::NPOL * m]; + ModuleBase::GlobalFunc::ZEROS(ps, GlobalV::NPOL * m * nkb); + + int sum = 0; + int iat = 0; + if(GlobalV::NSPIN!=4) + { + for (int it=0; it becp1=std::complex(0.0,0.0); + std::complex becp2=std::complex(0.0,0.0); + + const int nproj = GlobalC::ucell.atoms[it].nh; + for (int ia=0; iacurrent_npw, + &GlobalC::ppcell.nkb, + &ModuleBase::ONE, + GlobalC::ppcell.vkb.c, + &this->max_npw, + ps, + &inc, + &ModuleBase::ONE, + hpsi_in, + &inc); + } + else + { + int npm = GlobalV::NPOL*m; + zgemm_(&transa, + &transb, + &this->current_npw, + &npm, + &GlobalC::ppcell.nkb, + &ModuleBase::ONE, + GlobalC::ppcell.vkb.c, + &this->max_npw, + ps, + &npm, + &ModuleBase::ONE, + hpsi_in, + &this->max_npw); + } + + delete[] ps; + ModuleBase::timer::tick("HamiltPW","add_nonlocal_pp"); + return; } } // namespace hamilt \ No newline at end of file diff --git a/source/module_hamilt/hamilt_pw.h b/source/module_hamilt/hamilt_pw.h index 5ec2d289ad..948ad391a8 100644 --- a/source/module_hamilt/hamilt_pw.h +++ b/source/module_hamilt/hamilt_pw.h @@ -26,31 +26,32 @@ class HamiltPW : public Hamilt this->classname = "HamiltPW"; } - // construct Hamiltonian matrix with inputed electonic density - void constructHamilt() override - { - this->ch_mock(); - } - // for target K point, update consequence of hPsi() and matrix() - void updateHk(const int ik) override - { - this->hk_mock(ik); - }; + void updateHk(const int ik) override; // core function: for solving eigenvalues of Hamiltonian with iterative method - virtual void hPsi(const psi::Psi>& psi, psi::Psi>& hpsi) const override - { - this->hpsi_mock(psi, hpsi); - }; + virtual void hPsi(const std::complex *psi_in, std::complex *hpsi, const size_t size) const override; + virtual void sPsi(const std::complex *psi_in, std::complex *spsi, const size_t size) const override; private: Hamilt_PW* hpw; - void ch_mock(); - void hk_mock(const int ik); - void hpsi_mock(const psi::Psi>& psi, psi::Psi>& hpsi) const; + + int current_ik=0; + + int current_spin=0; + + int current_npw=0; + + int max_npw=0; + + const double* current_veff = nullptr; + + void add_nonlocal_pp( + std::complex *hpsi_in, + const std::complex *becp, + const int m) const; }; } // namespace hamilt diff --git a/source/module_hsolver/diago_cg.cpp b/source/module_hsolver/diago_cg.cpp index 3eb21c011b..70342f0f59 100644 --- a/source/module_hsolver/diago_cg.cpp +++ b/source/module_hsolver/diago_cg.cpp @@ -10,9 +10,8 @@ namespace hsolver { -DiagoCG::DiagoCG(Hamilt_PW *hpw_in, const double *precondition_in) +DiagoCG::DiagoCG(const double *precondition_in) { - this->hpw = hpw_in; this->precondition = precondition_in; test_cg = 0; reorder = false; @@ -21,11 +20,11 @@ DiagoCG::~DiagoCG() { } -void DiagoCG::diag_mock(psi::Psi> &phi, double *eigenvalue_in) +void DiagoCG::diag_mock(hamilt::Hamilt *phm_in, psi::Psi> &phi, double *eigenvalue_in) { if (test_cg == 1) - ModuleBase::TITLE("DiagoCG", "ccgdiagg"); - ModuleBase::timer::tick("DiagoCG", "diag"); + ModuleBase::TITLE("DiagoCG", "diag_once"); + ModuleBase::timer::tick("DiagoCG", "diag_once"); /// out : record for states of convergence this->notconv = 0; @@ -66,9 +65,10 @@ void DiagoCG::diag_mock(psi::Psi> &phi, double *eigenvalue_ phi_m[i] = phi(m, i); } - this->hpw->s_1psi(this->dim, this->phi_m.data(), this->sphi.data()); // sphi = S|psi(m)> - this->schmit_orth(m, phi); - this->hpw->h_1psi(this->dim, this->phi_m.data(), this->hphi.data(), this->sphi.data()); + phm_in->sPsi(this->phi_m.data(), this->sphi.data(), (size_t)this->dim); // sphi = S|psi(m)> + this->schmit_orth(phm_in, m, phi); + phm_in->hPsi(this->phi_m.data(), this->hphi.data(), (size_t)this->dim); + phm_in->sPsi(this->phi_m.data(), this->sphi.data(), (size_t)this->dim); this->eigenvalue[m] = ModuleBase::GlobalFunc::ddot_real(this->dim, this->phi_m.data(), this->hphi.data()); @@ -80,16 +80,17 @@ void DiagoCG::diag_mock(psi::Psi> &phi, double *eigenvalue_ for (iter = 0; iter < DiagoIterAssist::PW_DIAG_NMAX; iter++) { this->calculate_gradient(); - this->orthogonal_gradient(phi, m); + this->orthogonal_gradient(phm_in, phi, m); this->calculate_gamma_cg(iter, gg_last, cg_norm, theta); - converged = this->update_psi(cg_norm, theta, this->eigenvalue[m]); + converged = this->update_psi(phm_in, cg_norm, theta, this->eigenvalue[m]); if (converged) break; } // end iter + std::complex* psi_temp = &(phi(m, 0)); for (int i = 0; i < this->dim; i++) { - phi(m, i) = phi_m[i]; + psi_temp[i] = phi_m[i]; } if (!converged) @@ -120,7 +121,7 @@ void DiagoCG::diag_mock(psi::Psi> &phi, double *eigenvalue_ // dcopy(phi, m, pphi); for (int ig = 0; ig < this->dim; ig++) { - pphi[ig] = phi(m, ig); + pphi[ig] = psi_temp[ig]; } for (int j = m; j >= i + 1; j--) @@ -149,7 +150,7 @@ void DiagoCG::diag_mock(psi::Psi> &phi, double *eigenvalue_ avg /= this->n_band; DiagoIterAssist::avg_iter += avg; - ModuleBase::timer::tick("DiagoCG", "diag"); + ModuleBase::timer::tick("DiagoCG", "diag_once"); return; } // end subroutine ccgdiagg @@ -188,13 +189,13 @@ void DiagoCG::calculate_gradient() return; } -void DiagoCG::orthogonal_gradient(const psi::Psi> &eigenfunction, const int m) +void DiagoCG::orthogonal_gradient(hamilt::Hamilt *phm_in, const psi::Psi> &eigenfunction, const int m) { if (test_cg == 1) ModuleBase::TITLE("DiagoCG", "orthogonal_gradient"); // ModuleBase::timer::tick("DiagoCG","orth_grad"); - this->hpw->s_1psi(this->dim, this->gradient.data(), this->scg.data()); + phm_in->sPsi(this->gradient.data(), this->scg.data(), (size_t)this->dim); int inc = 1; //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< // qianrui replace 2021-3-15 @@ -330,12 +331,13 @@ void DiagoCG::calculate_gamma_cg(const int iter, double &gg_last, const double & return; } -bool DiagoCG::update_psi(double &cg_norm, double &theta, double &eigenvalue) +bool DiagoCG::update_psi(hamilt::Hamilt *phm_in, double &cg_norm, double &theta, double &eigenvalue) { if (test_cg == 1) ModuleBase::TITLE("DiagoCG", "update_psi"); // ModuleBase::timer::tick("DiagoCG","update"); - this->hpw->h_1psi(this->dim, this->cg.data(), this->pphi.data(), this->scg.data()); + phm_in->hPsi(this->cg.data(), this->pphi.data(), (size_t)this->dim); + phm_in->sPsi(this->cg.data(), this->scg.data(), (size_t)this->dim); cg_norm = sqrt(ModuleBase::GlobalFunc::ddot_real(this->dim, this->cg.data(), this->scg.data())); if (cg_norm < 1.0e-10) @@ -393,7 +395,8 @@ bool DiagoCG::update_psi(double &cg_norm, double &theta, double &eigenvalue) } } -void DiagoCG::schmit_orth(const int &m, // end +void DiagoCG::schmit_orth(hamilt::Hamilt *phm_in, + const int &m, // end const psi::Psi> &psi) { // ModuleBase::TITLE("DiagoCG","schmit_orth"); @@ -484,7 +487,8 @@ void DiagoCG::schmit_orth(const int &m, // end { this->phi_m[ig] /= psi_norm; } - this->hpw->s_1psi(this->dim, this->phi_m.data(), this->sphi.data()); // sphi = S|psi(m)> + + phm_in->sPsi(this->phi_m.data(), this->sphi.data(), (size_t)this->dim); // sphi = S|psi(m)> // ModuleBase::timer::tick("DiagoCG","schmit_orth"); return; @@ -499,13 +503,13 @@ void DiagoCG::diag(hamilt::Hamilt *phm_in, psi::Psi> &psi, { if(DiagoIterAssist::need_subspace || ntry > 0) { - DiagoIterAssist::diagH_subspace(this->hpw, psi, psi, eigenvalue_in); + DiagoIterAssist::diagH_subspace(phm_in, psi, psi, eigenvalue_in); } DiagoIterAssist::avg_iter += 1.0; this->reorder = true; - this->diag_mock(psi, eigenvalue_in); + this->diag_mock(phm_in, psi, eigenvalue_in); ++ntry; } while (DiagoIterAssist::test_exit_cond(ntry, this->notconv)); diff --git a/source/module_hsolver/diago_cg.h b/source/module_hsolver/diago_cg.h index 81bba1f9b5..6f681017f4 100644 --- a/source/module_hsolver/diago_cg.h +++ b/source/module_hsolver/diago_cg.h @@ -3,19 +3,6 @@ #include "diagh.h" #include "module_base/complexmatrix.h" -#include "module_psi/psi.h" - -#if ((defined __CUDA) || (defined __ROCM)) - -#ifdef __CUDA -#include "src_pw/hamilt_pw.cuh" -#else -#include "src_pw/hamilt_pw_hip.h" -#endif - -#else -#include "src_pw/hamilt_pw.h" -#endif #include "src_pw/structure_factor.h" namespace hsolver @@ -27,7 +14,7 @@ class DiagoCG : public DiagH // Constructor need: // 1. temporary mock of Hamiltonian "Hamilt_PW" // 2. precondition pointer should point to place of precondition array. - DiagoCG(Hamilt_PW *hpw_in, const double *precondition_in); + DiagoCG(const double *precondition_in); ~DiagoCG(); // virtual void init(){}; @@ -42,9 +29,6 @@ class DiagoCG : public DiagH /// record for how many bands not have convergence eigenvalues int notconv = 0; - /// temp operator pointer - Hamilt_PW *hpw = nullptr; - int test_cg = 0; /// inside variables and vectors, used by inside functions. @@ -80,16 +64,16 @@ class DiagoCG : public DiagH void calculate_gradient(); - void orthogonal_gradient(const psi::Psi> &eigenfunction, const int m); + void orthogonal_gradient(hamilt::Hamilt *phm_in, const psi::Psi> &eigenfunction, const int m); void calculate_gamma_cg(const int iter, double &gg_last, const double &cg0, const double &theta); - bool update_psi(double &cg_norm, double &theta, double &eigenvalue); + bool update_psi(hamilt::Hamilt *phm_in, double &cg_norm, double &theta, double &eigenvalue); - void schmit_orth(const int &m, const psi::Psi> &psi); + void schmit_orth(hamilt::Hamilt *phm_in, const int &m, const psi::Psi> &psi); // used in diag() for template replace Hamilt with Hamilt_PW - void diag_mock(psi::Psi> &phi, double *eigenvalue_in); + void diag_mock(hamilt::Hamilt *phm_in, psi::Psi> &phi, double *eigenvalue_in); }; } // namespace hsolver diff --git a/source/module_hsolver/diago_david.cpp b/source/module_hsolver/diago_david.cpp index e93c57e171..aab7acbbcf 100644 --- a/source/module_hsolver/diago_david.cpp +++ b/source/module_hsolver/diago_david.cpp @@ -11,9 +11,8 @@ namespace hsolver int DiagoDavid::PW_DIAG_NDIM = 4; -DiagoDavid::DiagoDavid(Hamilt_PW *hpw_in, const double *precondition_in) +DiagoDavid::DiagoDavid(const double *precondition_in) { - this->hpw = hpw_in; this->precondition = precondition_in; test_david = 2; @@ -23,7 +22,7 @@ DiagoDavid::DiagoDavid(Hamilt_PW *hpw_in, const double *precondition_in) // default: no check } -void DiagoDavid::diag_mock(psi::Psi> &psi, double *eigenvalue_in) +void DiagoDavid::diag_mock(hamilt::Hamilt* phm_in, psi::Psi> &psi, double *eigenvalue_in) { if (test_david == 1) ModuleBase::TITLE("DiagoDavid", "diag_mock"); @@ -73,9 +72,10 @@ void DiagoDavid::diag_mock(psi::Psi> &psi, double *eigenval psi_m[ig] = psi(m, ig); } - this->SchmitOrth(dim, nband, m, basis, psi_m.data(), spsi.data()); + this->SchmitOrth(phm_in, dim, nband, m, basis, psi_m.data(), spsi.data()); - this->hpw->h_1psi(dim, psi_m.data(), hpsi.data(), spsi.data()); + phm_in->hPsi(psi_m.data(), hpsi.data(), (size_t)dim); + phm_in->sPsi(psi_m.data(), spsi.data(), (size_t)dim); // basis(m) = psi_m, hp(m) = H |psi_m>, sp(m) = S |psi_m> for (int ig = 0; ig < dim; ig++) @@ -105,7 +105,8 @@ void DiagoDavid::diag_mock(psi::Psi> &psi, double *eigenval { dav_iter++; - this->cal_grad(dim, + this->cal_grad(phm_in, + dim, nbase, this->notconv, basis, @@ -185,7 +186,8 @@ void DiagoDavid::diag_mock(psi::Psi> &psi, double *eigenval return; } -void DiagoDavid::cal_grad(const int &npw, +void DiagoDavid::cal_grad(hamilt::Hamilt* phm_in, + const int &npw, const int &nbase, // current dimension of the reduced basis const int ¬conv, ModuleBase::ComplexMatrix &basis, @@ -222,9 +224,10 @@ void DiagoDavid::cal_grad(const int &npw, ppsi[ig] = respsi[ig] / this->precondition[ig]; } - this->SchmitOrth(npw, nbase + notconv, nbase + m, basis, ppsi, spsi); + this->SchmitOrth(phm_in, npw, nbase + notconv, nbase + m, basis, ppsi, spsi); - this->hpw->h_1psi(npw, ppsi, hpsi, spsi); + phm_in->hPsi(ppsi, hpsi, (size_t)npw); + phm_in->sPsi(ppsi, spsi, (size_t)npw); for (int ig = 0; ig < npw; ig++) { @@ -481,7 +484,8 @@ void DiagoDavid::cal_err(const int &npw, return; } -void DiagoDavid::SchmitOrth(const int &npw, +void DiagoDavid::SchmitOrth(hamilt::Hamilt* phm_in, + const int &npw, const int n_band, const int m, const ModuleBase::ComplexMatrix &psi, @@ -501,7 +505,7 @@ void DiagoDavid::SchmitOrth(const int &npw, assert(m >= 0); assert(m < n_band); - this->hpw->s_1psi(npw, psi_m, spsi); + phm_in->sPsi(psi_m, spsi, (size_t)npw); std::complex *lagrange = new std::complex[m + 1]; ModuleBase::GlobalFunc::ZEROS(lagrange, m + 1); @@ -556,7 +560,7 @@ void DiagoDavid::SchmitOrth(const int &npw, } } - this->hpw->s_1psi(npw, psi_m, spsi); + phm_in->sPsi(psi_m, spsi, (size_t)npw); delete[] lagrange; ModuleBase::timer::tick("DiagoDavid", "SchmitOrth"); @@ -570,7 +574,7 @@ void DiagoDavid::diag(hamilt::Hamilt *phm_in, psi::Psi> &ps this->notconv = 0; do { - this->diag_mock(psi, eigenvalue_in); + this->diag_mock(phm_in, psi, eigenvalue_in); ++ntry; } while (DiagoIterAssist::test_exit_cond(ntry, this->notconv)); diff --git a/source/module_hsolver/diago_david.h b/source/module_hsolver/diago_david.h index 7e880c41bc..1fe43b2583 100644 --- a/source/module_hsolver/diago_david.h +++ b/source/module_hsolver/diago_david.h @@ -12,18 +12,6 @@ #include "diagh.h" #include "module_base/complexmatrix.h" - -#if ((defined __CUDA) || (defined __ROCM)) - -#ifdef __CUDA -#include "src_pw/hamilt_pw.cuh" -#else -#include "src_pw/hamilt_pw_hip.h" -#endif - -#else -#include "src_pw/hamilt_pw.h" -#endif #include "src_pw/structure_factor.h" namespace hsolver @@ -32,7 +20,7 @@ namespace hsolver class DiagoDavid : public DiagH { public: - DiagoDavid(Hamilt_PW* hpw_in, const double* precondition_in); + DiagoDavid(const double* precondition_in); // this is the override function diag() for CG method void diag(hamilt::Hamilt* phm_in, psi::Psi>& phi, double* eigenvalue_in) override; @@ -45,7 +33,8 @@ class DiagoDavid : public DiagH /// record for how many bands not have convergence eigenvalues int notconv = 0; - void cal_grad(const int& npw, + void cal_grad(hamilt::Hamilt* phm_in, + const int& npw, const int& nbase, const int& notconv, ModuleBase::ComplexMatrix& basis, @@ -89,7 +78,8 @@ class DiagoDavid : public DiagH const double* en, std::complex* respsi); - void SchmitOrth(const int& npw, + void SchmitOrth(hamilt::Hamilt* phm_in, + const int& npw, const int n_band, const int m, const ModuleBase::ComplexMatrix& psi, @@ -104,9 +94,8 @@ class DiagoDavid : public DiagH double* e, ModuleBase::ComplexMatrix& vc); - void diag_mock(psi::Psi>& psi, double* eigenvalue_in); + void diag_mock(hamilt::Hamilt* phm_in, psi::Psi>& psi, double* eigenvalue_in); - Hamilt_PW* hpw = nullptr; const double* precondition = nullptr; }; diff --git a/source/module_hsolver/diago_iter_assist.cpp b/source/module_hsolver/diago_iter_assist.cpp index 8a4022cc53..f818b20394 100644 --- a/source/module_hsolver/diago_iter_assist.cpp +++ b/source/module_hsolver/diago_iter_assist.cpp @@ -21,7 +21,7 @@ bool DiagoIterAssist::need_subspace = false; // by nstart states psi (atomic or random wavefunctions). // Produces on output n_band eigenvectors (n_band <= nstart) in evc. //---------------------------------------------------------------------- -void DiagoIterAssist::diagH_subspace(Hamilt_PW *phm, +void DiagoIterAssist::diagH_subspace(hamilt::Hamilt* pHamilt, const psi::Psi> &psi, psi::Psi> &evc, double *en, @@ -50,8 +50,142 @@ void DiagoIterAssist::diagH_subspace(Hamilt_PW *phm, const std::complex *paux = aux; const std::complex *ppsi = psi.get_pointer(); - // qianrui replace it - phm->h_psi(ppsi, aux, nstart); + pHamilt->hPsi(ppsi, aux, size_t(dmax * nstart)); + + char trans1 = 'C'; + char trans2 = 'N'; + zgemm_(&trans1, + &trans2, + &nstart, + &nstart, + &dmin, + &ModuleBase::ONE, + ppsi, + &dmax, + paux, + &dmax, + &ModuleBase::ZERO, + hc.c, + &nstart); + hc = transpose(hc, false); + + zgemm_(&trans1, + &trans2, + &nstart, + &nstart, + &dmin, + &ModuleBase::ONE, + ppsi, + &dmax, + ppsi, + &dmax, + &ModuleBase::ZERO, + sc.c, + &nstart); + sc = transpose(sc, false); + + delete[] aux; + + if (GlobalV::NPROC_IN_POOL > 1) + { + Parallel_Reduce::reduce_complex_double_pool(hc.c, nstart * nstart); + Parallel_Reduce::reduce_complex_double_pool(sc.c, nstart * nstart); + } + + // after generation of H and S matrix, diag them + DiagoIterAssist::diagH_LAPACK(nstart, n_band, hc, sc, nstart, en, hvec); + + //======================= + // diagonize the H-matrix + //======================= + if ((GlobalV::BASIS_TYPE == "lcao" || GlobalV::BASIS_TYPE == "lcao_in_pw") && GlobalV::CALCULATION == "nscf") + { + GlobalV::ofs_running << " Not do zgemm to get evc." << std::endl; + } + else if ((GlobalV::BASIS_TYPE == "lcao" || GlobalV::BASIS_TYPE == "lcao_in_pw") + && (GlobalV::CALCULATION == "scf" || GlobalV::CALCULATION == "md" + || GlobalV::CALCULATION == "relax")) // pengfei 2014-10-13 + { + // because psi and evc are different here, + // I think if psi and evc are the same, + // there may be problems, mohan 2011-01-01 + char transa = 'N'; + char transb = 'T'; + zgemm_(&transa, + &transb, + &dmax, // m: row of A,C + &n_band, // n: col of B,C + &nstart, // k: col of A, row of B + &ModuleBase::ONE, // alpha + ppsi, // A + &dmax, // LDA: if(N) max(1,m) if(T) max(1,k) + hvec.c, // B + &n_band, // LDB: if(N) max(1,k) if(T) max(1,n) + &ModuleBase::ZERO, // belta + evc.get_pointer(), // C + &dmax); // LDC: if(N) max(1, m) + } + else + { + // As the evc and psi may refer to the same matrix, we first + // create a temporary matrix to store the result. (by wangjp) + // qianrui improve this part 2021-3-13 + char transa = 'N'; + char transb = 'T'; + ModuleBase::ComplexMatrix evctmp(n_band, dmin, false); + zgemm_(&transa, + &transb, + &dmin, + &n_band, + &nstart, + &ModuleBase::ONE, + ppsi, + &dmax, + hvec.c, + &n_band, + &ModuleBase::ZERO, + evctmp.c, + &dmin); + for (int ib = 0; ib < n_band; ib++) + { + for (int ig = 0; ig < dmin; ig++) + { + evc(ib, ig) = evctmp(ib, ig); + } + } + } + + ModuleBase::timer::tick("DiagoIterAssist", "diagH_subspace"); + return; +} + +void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* pHamilt, + const ModuleBase::ComplexMatrix &psi, + psi::Psi> &evc, + double *en) +{ + ModuleBase::TITLE("DiagoIterAssist", "diagH_subspace_init"); + ModuleBase::timer::tick("DiagoIterAssist", "diagH_subspace"); + + // two case: + // 1. pw base: nstart = n_band, psi(nbands * npwx) + // 2. lcao_in_pw base: nstart >= n_band, psi(NLOCAL * npwx) + const int nstart = psi.nr; + const int n_band = evc.get_nbands(); + + ModuleBase::ComplexMatrix hc(nstart, nstart); + ModuleBase::ComplexMatrix sc(nstart, nstart); + ModuleBase::ComplexMatrix hvec(nstart, n_band); + + const int dmin = evc.get_current_nbas(); + const int dmax = evc.get_nbasis(); + + // qianrui improve this part 2021-3-14 + std::complex *aux = new std::complex[dmax * nstart]; + const std::complex *paux = aux; + const std::complex *ppsi = psi.c; + + pHamilt->hPsi(ppsi, aux, size_t(dmax * nstart)); char trans1 = 'C'; char trans2 = 'N'; diff --git a/source/module_hsolver/diago_iter_assist.h b/source/module_hsolver/diago_iter_assist.h index e69d1dd7e0..f3163acc03 100644 --- a/source/module_hsolver/diago_iter_assist.h +++ b/source/module_hsolver/diago_iter_assist.h @@ -3,17 +3,7 @@ #include "module_base/complexmatrix.h" #include "module_psi/psi.h" -#if ((defined __CUDA) || (defined __ROCM)) - -#ifdef __CUDA -#include "src_pw/hamilt_pw.cuh" -#else -#include "src_pw/hamilt_pw_hip.h" -#endif - -#else -#include "src_pw/hamilt_pw.h" -#endif +#include "module_hamilt/hamilt.h" namespace hsolver { @@ -28,11 +18,17 @@ class DiagoIterAssist static double avg_iter; static bool need_subspace; - static void diagH_subspace(Hamilt_PW *phm, + // for CG diagonalization only + static void diagH_subspace(hamilt::Hamilt* pHamilt, const psi::Psi> &psi, psi::Psi> &evc, double *en, int n_band = 0); + // for initializing wave function , this is a template function + static void diagH_subspace_init(hamilt::Hamilt* pHamilt, + const ModuleBase::ComplexMatrix &psi, + psi::Psi> &evc, + double *en); static void diagH_LAPACK(const int nstart, const int nbands, diff --git a/source/module_hsolver/hsolver_pw.cpp b/source/module_hsolver/hsolver_pw.cpp index 2f5a83b14e..1190167af9 100644 --- a/source/module_hsolver/hsolver_pw.cpp +++ b/source/module_hsolver/hsolver_pw.cpp @@ -37,13 +37,13 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, psi::Psi>& p if(pdiagh->method != this->method) { delete[] pdiagh; - pdiagh = new DiagoCG(&(GlobalC::hm.hpw), precondition.data()); + pdiagh = new DiagoCG(precondition.data()); pdiagh->method = this->method; } } else { - pdiagh = new DiagoCG(&(GlobalC::hm.hpw), precondition.data()); + pdiagh = new DiagoCG(precondition.data()); pdiagh->method = this->method; } } @@ -55,13 +55,13 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, psi::Psi>& p if (pdiagh->method != this->method) { delete[] pdiagh; - pdiagh = new DiagoDavid(&(GlobalC::hm.hpw), precondition.data()); + pdiagh = new DiagoDavid( precondition.data()); pdiagh->method = this->method; } } else { - pdiagh = new DiagoDavid(&(GlobalC::hm.hpw), precondition.data()); + pdiagh = new DiagoDavid( precondition.data()); pdiagh->method = this->method; } } @@ -76,7 +76,7 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, psi::Psi>& p /// update H(k) for each k point pHamilt->updateHk(ik); - this->updatePsiK(psi, ik); + this->updatePsiK(pHamilt, psi, ik); // template add precondition calculating here update_precondition(precondition, ik, this->wfc_basis->npwk[ik]); @@ -94,6 +94,11 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, psi::Psi>& p delete (DiagoCG*)pdiagh; pdiagh = nullptr; } + //psi only should be initialed once for PW + if(!this->initialed_psi) + { + this->initialed_psi = true; + } if(skip_charge) { @@ -106,24 +111,16 @@ void HSolverPW::solve(hamilt::Hamilt* pHamilt, psi::Psi>& p return; } -void HSolverPW::updatePsiK(psi::Psi>& psi, const int ik) +void HSolverPW::updatePsiK(hamilt::Hamilt* pHamilt, psi::Psi>& psi, const int ik) { - if(GlobalV::CALCULATION=="nscf") + psi.fix_k(ik); + if(!this->initialed_psi) { if(GlobalV::BASIS_TYPE=="pw") { // generate PAOs first, then diagonalize to get // inital wavefunctions. - if(GlobalC::wf.mem_saver==1) - { - psi.fix_k(ik); - GlobalC::wf.diago_PAO_in_pw_k2(ik, psi); - } - else - { - psi.fix_k(ik); - GlobalC::wf.diago_PAO_in_pw_k2(ik, psi); - } + GlobalC::wf.diago_PAO_in_pw_k2(ik, psi, pHamilt); } else { @@ -131,7 +128,6 @@ void HSolverPW::updatePsiK(psi::Psi>& psi, const int ik) } return; } - psi.fix_k(ik); } void HSolverPW::hamiltSolvePsiK(hamilt::Hamilt* hm, psi::Psi>& psi, double* eigenvalue) diff --git a/source/module_hsolver/hsolver_pw.h b/source/module_hsolver/hsolver_pw.h index 38fcc4abc2..04f19061c1 100644 --- a/source/module_hsolver/hsolver_pw.h +++ b/source/module_hsolver/hsolver_pw.h @@ -29,7 +29,7 @@ class HSolverPW : public HSolver private: void hamiltSolvePsiK(hamilt::Hamilt* hm, psi::Psi>& psi, double* eigenvalue); - void updatePsiK(psi::Psi>& psi, const int ik); + void updatePsiK(hamilt::Hamilt* pHamilt, psi::Psi>& psi, const int ik); ModulePW::PW_Basis_K* wfc_basis = nullptr; @@ -37,6 +37,8 @@ class HSolverPW : public HSolver void update_precondition(std::vector &h_diag, const int ik, const int npw); std::vector precondition; + + bool initialed_psi = false; }; } // namespace hsolver diff --git a/source/src_ions/ions.cpp b/source/src_ions/ions.cpp index 91ad47c273..e230e29f83 100644 --- a/source/src_ions/ions.cpp +++ b/source/src_ions/ions.cpp @@ -346,8 +346,8 @@ void Ions::reset_after_cellrelax(int& f_step, int& s_step, ModuleESolver::ESolve Variable_Cell::init_after_vc(p_esolver); GlobalC::pot.init_pot(s_step, GlobalC::sf.strucFac); //LiuXh add 20180619 - GlobalV::ofs_running << " Setup the new wave functions?" << std::endl; //LiuXh add 20180619 - GlobalC::wf.wfcinit(p_esolver->psi); //LiuXh add 20180619 + //GlobalV::ofs_running << " Setup the new wave functions?" << std::endl; //LiuXh add 20180619 + //GlobalC::wf.wfcinit(p_esolver->psi); //LiuXh add 20180619 f_step = 1; ++s_step; } diff --git a/source/src_pw/VNL_in_pw.cpp b/source/src_pw/VNL_in_pw.cpp index 98c2a8579c..092306a001 100644 --- a/source/src_pw/VNL_in_pw.cpp +++ b/source/src_pw/VNL_in_pw.cpp @@ -145,7 +145,7 @@ void pseudopot_cell_vnl::init(const int ntype, const bool allocate_vkb) // Calculates beta functions (Kleinman-Bylander projectors), // with structure factor, for all atoms, in reciprocal space //---------------------------------------------------------- -void pseudopot_cell_vnl::getvnl(const int &ik) +void pseudopot_cell_vnl::getvnl(const int &ik, ModuleBase::ComplexMatrix& vkb_in) { if(GlobalV::test_pp) ModuleBase::TITLE("pseudopot_cell_vnl","getvnl"); ModuleBase::timer::tick("pp_cell_vnl","getvnl"); @@ -156,14 +156,14 @@ void pseudopot_cell_vnl::getvnl(const int &ik) } const int npw = GlobalC::kv.ngk[ik]; - int ig, ia, nb, ih; + ModuleBase::matrix vkb1(nhm, npw); double *vq = new double[npw]; const int x1= (lmaxkb + 1)*(lmaxkb + 1); ModuleBase::matrix ylm(x1, npw); ModuleBase::Vector3 *gk = new ModuleBase::Vector3[npw]; - for (ig = 0;ig < npw;ig++) + for (int ig = 0;ig < npw;ig++) { gk[ig] = GlobalC::wf.get_1qvec_cartesian(ik, ig); } @@ -179,10 +179,10 @@ void pseudopot_cell_vnl::getvnl(const int &ik) if(GlobalV::test_pp>1) ModuleBase::GlobalFunc::OUT("nbeta",nbeta); - for (nb = 0;nb < nbeta;nb++) + for (int nb = 0;nb < nbeta;nb++) { if(GlobalV::test_pp>1) ModuleBase::GlobalFunc::OUT("ib",nb); - for (ig = 0;ig < npw;ig++) + for (int ig = 0;ig < npw;ig++) { const double gnorm = gk[ig].norm() * GlobalC::ucell.tpiba; @@ -191,12 +191,12 @@ void pseudopot_cell_vnl::getvnl(const int &ik) } // add spherical harmonic part - for (ih = 0;ih < nh;ih++) + for (int ih = 0;ih < nh;ih++) { if (nb == this->indv(it, ih)) { const int lm = static_cast( nhtolm(it, ih) ); - for (ig = 0;ig < npw;ig++) + for (int ig = 0;ig < npw;ig++) { vkb1(ih, ig) = ylm(lm, ig) * vq [ig]; } @@ -206,15 +206,16 @@ void pseudopot_cell_vnl::getvnl(const int &ik) // vkb1 contains all betas including angular part for type nt // now add the structure factor and factor (-i)^l - for (ia=0; ia *sk = GlobalC::wf.get_sk(ik, it, ia,GlobalC::wfcpw); - for (ih = 0;ih < nh;ih++) + for (int ih = 0;ih < nh;ih++) { std::complex pref = pow( ModuleBase::NEG_IMAG_UNIT, nhtol(it, ih)); //? - for (ig = 0;ig < npw;ig++) + std::complex* pvkb = &vkb_in(jkb, 0); + for (int ig = 0;ig < npw;ig++) { - this->vkb(jkb, ig) = vkb1(ih, ig) * sk [ig] * pref; + pvkb[ig] = vkb1(ih, ig) * sk [ig] * pref; } ++jkb; } // end ih diff --git a/source/src_pw/VNL_in_pw.h b/source/src_pw/VNL_in_pw.h index fc8273aac9..8de9fbb89b 100644 --- a/source/src_pw/VNL_in_pw.h +++ b/source/src_pw/VNL_in_pw.h @@ -30,6 +30,7 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl friend class Epsilon0_vasp; friend class Potential; friend class Hamilt_PW; + friend class HamiltPW; friend class WF_atomic; friend class wavefunc; friend class Stochastic_hchi; @@ -46,7 +47,7 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl - void getvnl(const int &ik); + void getvnl(const int &ik, ModuleBase::ComplexMatrix& vkb_in); void getvnl_alpha(const int &ik); diff --git a/source/src_pw/forces.cpp b/source/src_pw/forces.cpp index 945ece0f16..acb73de185 100644 --- a/source/src_pw/forces.cpp +++ b/source/src_pw/forces.cpp @@ -682,7 +682,7 @@ void Forces::cal_force_nl(ModuleBase::matrix& forcenl, const psi::Psi 0) { - GlobalC::ppcell.getvnl(ik); + GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); } // get becp according to wave functions and vkb diff --git a/source/src_pw/hamilt_pw.cu b/source/src_pw/hamilt_pw.cu index a34f6e77fc..16bc92ea37 100644 --- a/source/src_pw/hamilt_pw.cu +++ b/source/src_pw/hamilt_pw.cu @@ -206,7 +206,7 @@ void Hamilt_PW::init_k(const int ik) //if (GlobalC::ppcell.nkb > 0 && !LINEAR_SCALING) xiaohui modify 2013-09-02 if(GlobalC::ppcell.nkb > 0 && (GlobalV::BASIS_TYPE=="pw" || GlobalV::BASIS_TYPE=="lcao_in_pw")) //xiaohui add 2013-09-02. Attention... { - GlobalC::ppcell.getvnl(ik); + GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); } // (5) The number of wave functions. diff --git a/source/src_pw/hamilt_pw_hip.cpp b/source/src_pw/hamilt_pw_hip.cpp index 8e8e49db0e..ef4f2de490 100644 --- a/source/src_pw/hamilt_pw_hip.cpp +++ b/source/src_pw/hamilt_pw_hip.cpp @@ -189,7 +189,7 @@ void Hamilt_PW::init_k(const int ik) if (GlobalC::ppcell.nkb > 0 && (GlobalV::BASIS_TYPE == "pw" || GlobalV::BASIS_TYPE == "lcao_in_pw")) // xiaohui add 2013-09-02. Attention... { - GlobalC::ppcell.getvnl(ik); + GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); } // (5) The number of wave functions. diff --git a/source/src_pw/hamilt_pw_old.cpp b/source/src_pw/hamilt_pw_old.cpp index a1816f9049..cfa51dee06 100644 --- a/source/src_pw/hamilt_pw_old.cpp +++ b/source/src_pw/hamilt_pw_old.cpp @@ -72,7 +72,7 @@ void Hamilt_PW::init_k(const int ik) //if (GlobalC::ppcell.nkb > 0 && !LINEAR_SCALING) xiaohui modify 2013-09-02 if(GlobalC::ppcell.nkb > 0 && (GlobalV::BASIS_TYPE=="pw" || GlobalV::BASIS_TYPE=="lcao_in_pw")) //xiaohui add 2013-09-02. Attention... { - GlobalC::ppcell.getvnl(ik); + GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); } // (4) The number of wave functions. diff --git a/source/src_pw/sto_forces.cpp b/source/src_pw/sto_forces.cpp index 8d8efd20a4..009da36177 100644 --- a/source/src_pw/sto_forces.cpp +++ b/source/src_pw/sto_forces.cpp @@ -180,7 +180,7 @@ void Sto_Forces::cal_force_nl(ModuleBase::matrix& forcenl) // generate vkb if (GlobalC::ppcell.nkb > 0) { - GlobalC::ppcell.getvnl(ik); + GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); } // get becp according to wave functions and vkb @@ -331,7 +331,7 @@ void Sto_Forces::cal_sto_force_nl(ModuleBase::matrix& forcenl, Stochastic_WF& st // generate vkb if (GlobalC::ppcell.nkb > 0) { - GlobalC::ppcell.getvnl(ik); + GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); } // get becp according to wave functions and vkb diff --git a/source/src_pw/sto_stress_pw.cpp b/source/src_pw/sto_stress_pw.cpp index 026db0a717..41dc7a27fb 100644 --- a/source/src_pw/sto_stress_pw.cpp +++ b/source/src_pw/sto_stress_pw.cpp @@ -264,7 +264,7 @@ void Sto_Stress_PW::sto_stress_nl(ModuleBase::matrix& sigma, Stochastic_WF& stow // generate vkb if (GlobalC::ppcell.nkb > 0) { - GlobalC::ppcell.getvnl(ik); + GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); } // get becp according to wave functions and vkb diff --git a/source/src_pw/stress_func_nl.cpp b/source/src_pw/stress_func_nl.cpp index a6cf92f777..886e91861c 100644 --- a/source/src_pw/stress_func_nl.cpp +++ b/source/src_pw/stress_func_nl.cpp @@ -43,7 +43,7 @@ void Stress_Func::stress_nl(ModuleBase::matrix& sigma, const psi::Psi 0) { - GlobalC::ppcell.getvnl(ik); + GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); } // get becp according to wave functions and vkb diff --git a/source/src_pw/wavefunc.cpp b/source/src_pw/wavefunc.cpp index 9d6630babe..7e22c69cf0 100644 --- a/source/src_pw/wavefunc.cpp +++ b/source/src_pw/wavefunc.cpp @@ -5,6 +5,7 @@ #include "../src_io/chi0_hilbert.h" #include "../module_base/memory.h" #include "../module_base/timer.h" +#include "module_hsolver/diago_iter_assist.h" wavefunc::wavefunc() { @@ -28,6 +29,11 @@ wavefunc::~wavefunc() //for(int ik=0; ikirindex == nullptr) + { + delete[] this->irindex; + this->irindex=nullptr; + } } void wavefunc::allocate_ekb_wg(const int nks) @@ -287,7 +293,7 @@ void wavefunc::diago_PAO_in_pw_k(const int &ik, psi::Psi> & return; } -void wavefunc::diago_PAO_in_pw_k2(const int &ik, psi::Psi> &wvf) +void wavefunc::diago_PAO_in_pw_k2(const int &ik, psi::Psi> &wvf, hamilt::Hamilt* phm_in) { ModuleBase::TITLE("wavefunc","diago_PAO_in_pw_k2"); // (6) Prepare for atmoic orbitals or random orbitals @@ -296,12 +302,13 @@ void wavefunc::diago_PAO_in_pw_k2(const int &ik, psi::Psi> const int nbasis = wvf.get_nbasis(); const int nbands = wvf.get_nbands(); + const int current_nbasis = GlobalC::kv.ngk[ik]; ModuleBase::ComplexMatrix wfcatom(starting_nw, nbasis);//added by zhengdy-soc if(GlobalV::test_wf)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "starting_nw", starting_nw); if(init_wfc.substr(0,6)=="atomic") { - this->atomic_wfc(ik, this->npw, GlobalC::ucell.lmax_ppwf, wfcatom, GlobalC::ppcell.tab_at, GlobalV::NQX, GlobalV::DQ); + this->atomic_wfc(ik, current_nbasis, GlobalC::ucell.lmax_ppwf, wfcatom, GlobalC::ppcell.tab_at, GlobalV::NQX, GlobalV::DQ); if( init_wfc == "atomic+random" && starting_nw == GlobalC::ucell.natomwfc )//added by qianrui 2021-5-16 { this->atomicrandom(wfcatom,0,starting_nw,ik, GlobalC::wfcpw); @@ -323,7 +330,18 @@ void wavefunc::diago_PAO_in_pw_k2(const int &ik, psi::Psi> //if(GlobalV::DIAGO_TYPE == "cg") xiaohui modify 2013-09-02 if(GlobalV::KS_SOLVER=="cg") //xiaohui add 2013-09-02 { - GlobalC::hm.diagH_subspace(ik ,starting_nw, nbands, wfcatom, wfcatom, etatom.data()); + if(phm_in!= nullptr) + { + hsolver::DiagoIterAssist::diagH_subspace_init(phm_in, + wfcatom, + wvf, + etatom.data()); + return; + } + else + { + GlobalC::hm.diagH_subspace(ik ,starting_nw, nbands, wfcatom, wfcatom, etatom.data()); + } } /* @@ -371,7 +389,7 @@ void wavefunc::wfcinit_k(psi::Psi>* psi_in) } else { - this->diago_PAO_in_pw_k(ik, *psi_in); + //this->diago_PAO_in_pw_k(ik, *psi_in); } } #ifdef __LCAO @@ -383,10 +401,6 @@ void wavefunc::wfcinit_k(psi::Psi>* psi_in) } #endif } - if(GlobalV::BASIS_TYPE=="pw") - { - delete[] this->irindex; this->irindex=nullptr; - } //--------------------------------------------------- // calculte the overlap diff --git a/source/src_pw/wavefunc.h b/source/src_pw/wavefunc.h index f39e72aaa7..e465ae68ff 100644 --- a/source/src_pw/wavefunc.h +++ b/source/src_pw/wavefunc.h @@ -6,6 +6,7 @@ #include "../module_base/matrix.h" #include "../module_base/complexmatrix.h" #include "wf_atomic.h" +#include "module_hamilt/hamilt.h" class wavefunc : public WF_atomic { @@ -50,7 +51,7 @@ class wavefunc : public WF_atomic // used if k dependent staff is ready. void prepare_k(void); - void diago_PAO_in_pw_k2(const int &ik, psi::Psi> &wvf); + void diago_PAO_in_pw_k2(const int &ik, psi::Psi> &wvf, hamilt::Hamilt* phm_in = nullptr); void diago_PAO_in_pw_k2(const int &ik, ModuleBase::ComplexMatrix &wvf); int get_R(int ix, int iy, int iz); // pengfei 2016-11-23 diff --git a/tests/integrate/109_PW_CR/result.ref b/tests/integrate/109_PW_CR/result.ref index 63364558cf..7db7684015 100644 --- a/tests/integrate/109_PW_CR/result.ref +++ b/tests/integrate/109_PW_CR/result.ref @@ -1,5 +1,5 @@ -etotref -211.8220727461786623 -etotperatomref -105.9110363731 -totalforceref 0.000060 -totalstressref 348.831786 -totaltimeref +1.22228 +etotref -211.8220727412771964 +etotperatomref -105.9110363706 +totalforceref 0.000018 +totalstressref 348.867117 +totaltimeref +0.69678 diff --git a/tests/integrate/109_PW_CR_fix_a/result.ref b/tests/integrate/109_PW_CR_fix_a/result.ref index 158386051e..5cfea261bb 100644 --- a/tests/integrate/109_PW_CR_fix_a/result.ref +++ b/tests/integrate/109_PW_CR_fix_a/result.ref @@ -1,5 +1,5 @@ -etotref -211.8207812297203532 -etotperatomref -105.9103906149 -totalforceref 0.046304 -totalstressref 355.720592 -totaltimeref +1.22281 +etotref -211.8207812299871478 +etotperatomref -105.9103906150 +totalforceref 0.046770 +totalstressref 355.688831 +totaltimeref +0.75067 diff --git a/tests/integrate/109_PW_CR_fix_ab/result.ref b/tests/integrate/109_PW_CR_fix_ab/result.ref index 345eecd028..f44e165307 100644 --- a/tests/integrate/109_PW_CR_fix_ab/result.ref +++ b/tests/integrate/109_PW_CR_fix_ab/result.ref @@ -1,5 +1,5 @@ -etotref -211.8190977238703852 -etotperatomref -105.9095488619 -totalforceref 0.064928 -totalstressref 360.085170 -totaltimeref +1.20929 +etotref -211.8190976987735041 +etotperatomref -105.9095488494 +totalforceref 0.066068 +totalstressref 360.007352 +totaltimeref +0.75321 diff --git a/tests/integrate/109_PW_CR_fix_ac/result.ref b/tests/integrate/109_PW_CR_fix_ac/result.ref index 47f9a6ecea..fde1634b81 100644 --- a/tests/integrate/109_PW_CR_fix_ac/result.ref +++ b/tests/integrate/109_PW_CR_fix_ac/result.ref @@ -1,5 +1,5 @@ -etotref -211.8190976888836303 -etotperatomref -105.9095488444 -totalforceref 0.064980 -totalstressref 360.080949 -totaltimeref +1.21303 +etotref -211.8190977232767125 +etotperatomref -105.9095488616 +totalforceref 0.065800 +totalstressref 360.021672 +totaltimeref +0.75517 diff --git a/tests/integrate/109_PW_CR_fix_b/result.ref b/tests/integrate/109_PW_CR_fix_b/result.ref index 0bba654def..22834051c4 100644 --- a/tests/integrate/109_PW_CR_fix_b/result.ref +++ b/tests/integrate/109_PW_CR_fix_b/result.ref @@ -1,5 +1,5 @@ -etotref -211.8207812192243580 -etotperatomref -105.9103906096 -totalforceref 0.046224 -totalstressref 355.722719 -totaltimeref +1.23053 +etotref -211.8207812193549273 +etotperatomref -105.9103906097 +totalforceref 0.046652 +totalstressref 355.694939 +totaltimeref +0.75089 diff --git a/tests/integrate/109_PW_CR_fix_bc/result.ref b/tests/integrate/109_PW_CR_fix_bc/result.ref index 98f783e907..7709bf2839 100644 --- a/tests/integrate/109_PW_CR_fix_bc/result.ref +++ b/tests/integrate/109_PW_CR_fix_bc/result.ref @@ -1,5 +1,5 @@ -etotref -211.8190977082276731 -etotperatomref -105.9095488541 -totalforceref 0.065026 -totalstressref 360.080238 -totaltimeref +1.23848 +etotref -211.8190977077970558 +etotperatomref -105.9095488539 +totalforceref 0.065846 +totalstressref 360.020807 +totaltimeref +0.75954 diff --git a/tests/integrate/109_PW_CR_fix_c/result.ref b/tests/integrate/109_PW_CR_fix_c/result.ref index 305480ba4f..8fecf937d5 100644 --- a/tests/integrate/109_PW_CR_fix_c/result.ref +++ b/tests/integrate/109_PW_CR_fix_c/result.ref @@ -1,5 +1,5 @@ -etotref -211.8207812358708679 -etotperatomref -105.9103906179 -totalforceref 0.046272 -totalstressref 355.720757 -totaltimeref +1.21472 +etotref -211.8207812361467290 +etotperatomref -105.9103906181 +totalforceref 0.046674 +totalstressref 355.690008 +totaltimeref +0.74755 diff --git a/tests/integrate/109_PW_CR_fix_volume/result.ref b/tests/integrate/109_PW_CR_fix_volume/result.ref index cfdf6bfb02..946647cda4 100644 --- a/tests/integrate/109_PW_CR_fix_volume/result.ref +++ b/tests/integrate/109_PW_CR_fix_volume/result.ref @@ -1,5 +1,5 @@ -etotref -211.8484544306434998 -etotperatomref -105.9242272153 -totalforceref 1.658732 -totalstressref 397.832826 -totaltimeref +1.19204 +etotref -211.8484544314765969 +etotperatomref -105.9242272157 +totalforceref 1.658086 +totalstressref 397.906715 +totaltimeref +0.75965 diff --git a/tests/integrate/109_PW_CR_moveatoms/result.ref b/tests/integrate/109_PW_CR_moveatoms/result.ref index 1dbddda7e0..1c3dd2b4d6 100644 --- a/tests/integrate/109_PW_CR_moveatoms/result.ref +++ b/tests/integrate/109_PW_CR_moveatoms/result.ref @@ -1,5 +1,5 @@ -etotref -211.8220727461786623 -etotperatomref -105.9110363731 -totalforceref 0.000060 -totalstressref 348.831786 -totaltimeref +1.21771 +etotref -211.8220727412771964 +etotperatomref -105.9110363706 +totalforceref 0.000018 +totalstressref 348.867117 +totaltimeref +0.68272 diff --git a/tests/integrate/120_PW_KP_MD_NVT/INPUT b/tests/integrate/120_PW_KP_MD_NVT/INPUT index 8282f26dff..b369443f04 100644 --- a/tests/integrate/120_PW_KP_MD_NVT/INPUT +++ b/tests/integrate/120_PW_KP_MD_NVT/INPUT @@ -28,3 +28,5 @@ md_tfreq 0.1 md_tfirst 10 md_dt 1 md_restart 0 + +init_vel 1 diff --git a/tests/integrate/170_PW_MD_1O/INPUT b/tests/integrate/170_PW_MD_1O/INPUT index 60e7cdea78..1ee809fe90 100644 --- a/tests/integrate/170_PW_MD_1O/INPUT +++ b/tests/integrate/170_PW_MD_1O/INPUT @@ -25,3 +25,4 @@ chg_extrap first-order md_tfirst 10 md_tfreq 0.1 +init_vel 1 diff --git a/tests/integrate/170_PW_MD_2O/INPUT b/tests/integrate/170_PW_MD_2O/INPUT index 0df1b8d0e2..0272f5a959 100644 --- a/tests/integrate/170_PW_MD_2O/INPUT +++ b/tests/integrate/170_PW_MD_2O/INPUT @@ -25,3 +25,4 @@ chg_extrap second-order md_tfirst 10 md_tfreq 0.1 +init_vel 1 From 5b05933d9afae793aa64edbe4a1fc6cb5e0b0732 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Fri, 17 Jun 2022 17:39:45 +0800 Subject: [PATCH 05/70] Fix: fixed UT of cg and davidson diagonalization --- source/module_esolver/esolver_ks_pw.cpp | 2 +- source/module_hamilt/hamilt_pw.h | 15 +------ source/module_hsolver/test/CMakeLists.txt | 4 +- source/module_hsolver/test/diago_cg_test.cpp | 5 +-- .../module_hsolver/test/diago_david_test.cpp | 5 +-- source/module_hsolver/test/diago_mock.h | 39 +++++-------------- 6 files changed, 18 insertions(+), 52 deletions(-) diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index ce469e9efc..d9b91ba5b1 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -163,7 +163,7 @@ namespace ModuleESolver } else { - this->phami = new hamilt::HamiltPW(&(GlobalC::hm.hpw)); + this->phami = new hamilt::HamiltPW(); } } diff --git a/source/module_hamilt/hamilt_pw.h b/source/module_hamilt/hamilt_pw.h index 948ad391a8..18777795aa 100644 --- a/source/module_hamilt/hamilt_pw.h +++ b/source/module_hamilt/hamilt_pw.h @@ -2,17 +2,6 @@ #define HAMILTPW_H #include "hamilt.h" -#if ((defined __CUDA) || (defined __ROCM)) - -#ifdef __CUDA -#include "src_pw/hamilt_pw.cuh" -#else -#include "src_pw/hamilt_pw_hip.h" -#endif - -#else -#include "src_pw/hamilt_pw.h" -#endif namespace hamilt { @@ -20,9 +9,8 @@ namespace hamilt class HamiltPW : public Hamilt { public: - HamiltPW(Hamilt_PW* hpw_in) + HamiltPW() { - this->hpw = hpw_in; this->classname = "HamiltPW"; } @@ -36,7 +24,6 @@ class HamiltPW : public Hamilt private: - Hamilt_PW* hpw; int current_ik=0; diff --git a/source/module_hsolver/test/CMakeLists.txt b/source/module_hsolver/test/CMakeLists.txt index 101c8a7991..710efdbd46 100644 --- a/source/module_hsolver/test/CMakeLists.txt +++ b/source/module_hsolver/test/CMakeLists.txt @@ -3,14 +3,14 @@ remove_definitions(-D__ROCM) AddTest( TARGET HSolver_cg LIBS ${math_libs} base - SOURCES diago_cg_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../../module_hamilt/hamilt_pw.cpp + SOURCES diago_cg_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../../module_psi/psi.cpp ../../src_parallel/parallel_reduce.cpp ../../src_parallel/parallel_global.cpp ../../module_pw/test/test_tool.cpp ) AddTest( TARGET HSolver_dav LIBS ${math_libs} base - SOURCES diago_david_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../../module_hamilt/hamilt_pw.cpp + SOURCES diago_david_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../../module_psi/psi.cpp ../../src_parallel/parallel_reduce.cpp ../../src_parallel/parallel_global.cpp ../../module_pw/test/test_tool.cpp ) diff --git a/source/module_hsolver/test/diago_cg_test.cpp b/source/module_hsolver/test/diago_cg_test.cpp index 0b9428ec8e..f470f79636 100644 --- a/source/module_hsolver/test/diago_cg_test.cpp +++ b/source/module_hsolver/test/diago_cg_test.cpp @@ -95,9 +95,8 @@ class DiagoCGPrepare //====================================================================== double *en = new double[npw]; int ik = 1; - Hamilt_PW* hpw; hamilt::Hamilt* ha; - ha =new hamilt::HamiltPW(hpw); + ha =new hamilt::HamiltPW(); int* ngk = new int [1]; //psi::Psi> psi(ngk,ik,nband,npw); psi::Psi> psi; @@ -126,7 +125,7 @@ class DiagoCGPrepare precondition_local = new double[DIAGOTEST::npw]; for(int i=0;i #include "../../module_base/lapack_connector.h" #include "../../module_base/blas_connector.h" #include "mpi.h" #include "src_parallel/parallel_reduce.h" - - -Hamilt_PW::Hamilt_PW() {}; -Hamilt_PW::~Hamilt_PW() {}; -Hamilt::Hamilt() {}; -Hamilt::~Hamilt() {}; +#include "module_hamilt/hamilt_pw.h" namespace DIAGOTEST { @@ -239,27 +232,14 @@ class HPsi }; //totally same as the original function -void Hamilt_PW::h_1psi( const int npw_in, const std::complex < double> *psi, - std::complex *hpsi, std::complex < double> *spsi) -{ - this->h_psi(psi, hpsi); - - for (int i=0;i *psi, - std::complex *spsi -) + const std::complex *psi, + std::complex *spsi, + const size_t size +)const { - for (int i=0; i *psi_in, std::complex *hpsi_local, const int m) +void hamilt::HamiltPW::hPsi(const std::complex *psi_in, std::complex *hpsi_local, const size_t size)const { + int m = size / DIAGOTEST::npw; int nprocs=1, mypnum=0; #ifdef __MPI MPI_Comm_size(MPI_COMM_WORLD, &nprocs); @@ -289,7 +270,7 @@ void Hamilt_PW::h_psi(const std::complex *psi_in, std::complex * delete [] hpsi; } -void Hamilt_PW::init_k(const int ik) +void hamilt::HamiltPW::updateHk(const int ik) { return; } From 32742e0d10fc95789ccd9200f379b46d55c17244 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Wed, 22 Jun 2022 14:11:54 +0800 Subject: [PATCH 06/70] Refactor: add 4 Operators for HamiltPW --- source/module_esolver/esolver_ks_pw.cpp | 63 ++-- source/module_hamilt/CMakeLists.txt | 4 + source/module_hamilt/ekinetic_pw.cpp | 74 +++++ source/module_hamilt/ekinetic_pw.h | 37 +++ source/module_hamilt/hamilt.h | 5 +- source/module_hamilt/hamilt_pw.cpp | 423 +++++------------------- source/module_hamilt/hamilt_pw.h | 23 +- source/module_hamilt/meta_pw.cpp | 90 +++++ source/module_hamilt/meta_pw.h | 45 +++ source/module_hamilt/nonlocal_pw.cpp | 239 +++++++++++++ source/module_hamilt/nonlocal_pw.h | 47 +++ source/module_hamilt/operator.h | 24 ++ source/module_hamilt/veff_pw.cpp | 101 ++++++ source/module_hamilt/veff_pw.h | 42 +++ source/module_hsolver/test/diago_mock.h | 5 + source/src_pw/VNL_in_pw.cpp | 2 +- source/src_pw/VNL_in_pw.h | 4 +- 17 files changed, 831 insertions(+), 397 deletions(-) create mode 100644 source/module_hamilt/ekinetic_pw.cpp create mode 100644 source/module_hamilt/ekinetic_pw.h create mode 100644 source/module_hamilt/meta_pw.cpp create mode 100644 source/module_hamilt/meta_pw.h create mode 100644 source/module_hamilt/nonlocal_pw.cpp create mode 100644 source/module_hamilt/nonlocal_pw.h create mode 100644 source/module_hamilt/operator.h create mode 100644 source/module_hamilt/veff_pw.cpp create mode 100644 source/module_hamilt/veff_pw.h diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index d9b91ba5b1..3ee4983c0c 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -48,6 +48,23 @@ namespace ModuleESolver } ESolver_KS_PW::~ESolver_KS_PW() { + //delete HSolver and ElecState + if(this->phsol != nullptr) + { + delete (hsolver::HSolverPW*)this->phsol; + this->phsol = nullptr; + } + if(this->pelec != nullptr) + { + delete (elecstate::ElecStatePW*)this->pelec; + this->pelec = nullptr; + } + //delete Hamilt + if(this->phami != nullptr) + { + delete (hamilt::HamiltPW*)this->phami; + this->phami = nullptr; + } } void ESolver_KS_PW::Init(Input& inp, UnitCell_pseudo& ucell) @@ -128,48 +145,34 @@ namespace ModuleESolver ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT BASIS"); - //init Psi, HSolver, ElecState, Hamilt - if(this->phsol != nullptr) + //init ElecState, + if(this->pelec == nullptr) { - if(this->phsol->classname != "HSolverPW") - { - delete this->phsol; - this->phsol = nullptr; - } + this->pelec = new elecstate::ElecStatePW( GlobalC::wfcpw, (Charge*)(&(GlobalC::CHR)), (K_Vectors*)(&(GlobalC::kv)), GlobalV::NBANDS); } - else + //init HSolver + if(this->phsol == nullptr) { this->phsol = new hsolver::HSolverPW(GlobalC::wfcpw); } - if(this->pelec != nullptr) - { - if(this->pelec->classname != "ElecStatePW") - { - delete this->pelec; - this->pelec = nullptr; - } - } - else - { - this->pelec = new elecstate::ElecStatePW( GlobalC::wfcpw, (Charge*)(&(GlobalC::CHR)), (K_Vectors*)(&(GlobalC::kv)), GlobalV::NBANDS); - } + } + + void ESolver_KS_PW::beforescf(int istep) + { + //init Hamilt, this should be allocated before each scf loop + //Operators in HamiltPW should be reallocated once cell changed + //delete Hamilt if not first scf if(this->phami != nullptr) { - if(this->phami->classname != "HamiltPW") - { - delete this->phami; - this->phami = nullptr; - } + delete (hamilt::HamiltPW*)this->phami; + this->phami = nullptr; } - else + //allocate HamiltPW + if(this->phami == nullptr) { this->phami = new hamilt::HamiltPW(); } - } - - void ESolver_KS_PW::beforescf(int istep) - { //calculate ewald energy H_Ewald_pw::compute_ewald(GlobalC::ucell, GlobalC::rhopw); //Symmetry_rho should be moved to Init() diff --git a/source/module_hamilt/CMakeLists.txt b/source/module_hamilt/CMakeLists.txt index 89bf96d7be..1856e403f9 100644 --- a/source/module_hamilt/CMakeLists.txt +++ b/source/module_hamilt/CMakeLists.txt @@ -2,5 +2,9 @@ add_library( hamilt OBJECT hamilt_pw.cpp + ekinetic_pw.cpp + veff_pw.cpp + nonlocal_pw.cpp + meta_pw.cpp hamilt_lcao.cpp ) diff --git a/source/module_hamilt/ekinetic_pw.cpp b/source/module_hamilt/ekinetic_pw.cpp new file mode 100644 index 0000000000..a695274496 --- /dev/null +++ b/source/module_hamilt/ekinetic_pw.cpp @@ -0,0 +1,74 @@ +#include "ekinetic_pw.h" + +#include "module_base/timer.h" +#include "module_base/tool_quit.h" + +namespace hamilt +{ +EkineticPW::EkineticPW( + int max_npw_in, + int npol_in, + double tpiba2_in, + const int* ngk_in, + const double* gk2_in +) +{ + this->max_npw = max_npw_in; + this->npol = npol_in; + this->tpiba2 = tpiba2_in; + this->ngk = ngk_in; + this->gk2 = gk2_in; + if(this->max_npw == 0 || this->npol == 0 || this->tpiba2 < 1e-10 + || this->ngk == nullptr || this->gk2 == nullptr + ) + { + ModuleBase::WARNING_QUIT("EkineticPW", "Constuctor of Operator::EkineticPW is failed, please check your code!"); + } +} + +void EkineticPW::act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const +{ + ModuleBase::timer::tick("Operator", "EkineticPW"); + int m = int(size / this->max_npw / this->npol); + if (int(size - m * this->max_npw * this->npol) != 0) + m++; + const int npw = this->ngk[this->ik]; + const double *gk2_ik = &(this->gk2[this->ik * this->max_npw]); + + std::complex *tmhpsi; + const std::complex *tmpsi_in; + + tmhpsi = hpsi; + tmpsi_in = psi_in; + for (int ib = 0; ib < m; ++ib) + { + for (int ig = 0; ig < npw; ++ig) + { + tmhpsi[ig] = gk2_ik[ig] * tpiba2 * tmpsi_in[ig]; + } + if (this->npol == 2) + { + for (int ig = npw; ig < this->max_npw; ++ig) + { + tmhpsi[ig] = 0; + } + tmhpsi += this->max_npw; + tmpsi_in += this->max_npw; + for (int ig = 0; ig < npw; ++ig) + { + tmhpsi[ig] = gk2_ik[ig] * tpiba2 * tmpsi_in[ig]; + } + for (int ig = npw; ig < this->max_npw; ++ig) + { + tmhpsi[ig] = 0; + } + } + tmhpsi += this->max_npw; + tmpsi_in += this->max_npw; + } + + ModuleBase::timer::tick("Operator", "EkineticPW"); + return; +} + +} // namespace hamilt \ No newline at end of file diff --git a/source/module_hamilt/ekinetic_pw.h b/source/module_hamilt/ekinetic_pw.h new file mode 100644 index 0000000000..ca23644c99 --- /dev/null +++ b/source/module_hamilt/ekinetic_pw.h @@ -0,0 +1,37 @@ +#ifndef __EKINETICPW +#define __EKINETICPW + +#include "operator.h" + +namespace hamilt +{ + +class EkineticPW : public Operator +{ + public: + EkineticPW( + int max_npw_in, + int npol_in, + double tpiba2_in, + const int* ngk_in, + const double* gk2_in + ); + + void act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const override; + + private: + + int max_npw = 0; + + int npol = 0; + + double tpiba2 = 0.0; + + const int* ngk = nullptr; + + const double* gk2 = nullptr; +}; + +} // namespace hamilt + +#endif \ No newline at end of file diff --git a/source/module_hamilt/hamilt.h b/source/module_hamilt/hamilt.h index 7132d48a5a..6bf912d2c9 100644 --- a/source/module_hamilt/hamilt.h +++ b/source/module_hamilt/hamilt.h @@ -3,8 +3,10 @@ #include "matrixblock.h" #include "module_psi/psi.h" +#include "operator.h" #include +#include namespace hamilt { @@ -32,8 +34,7 @@ class Hamilt protected: // array, save operations from each operators - // would be implemented later - // vector p_operators; + std::vector ops; }; } // namespace hamilt diff --git a/source/module_hamilt/hamilt_pw.cpp b/source/module_hamilt/hamilt_pw.cpp index e95dbcbc78..035a35f6de 100644 --- a/source/module_hamilt/hamilt_pw.cpp +++ b/source/module_hamilt/hamilt_pw.cpp @@ -6,246 +6,113 @@ #include "module_base/timer.h" #include "src_parallel/parallel_reduce.h" #include "src_pw/global.h" -#include "src_pw/myfunc.h" + +#include "veff_pw.h" +#include "ekinetic_pw.h" +#include "meta_pw.h" +#include "nonlocal_pw.h" namespace hamilt { -void HamiltPW::updateHk(const int ik) +HamiltPW::HamiltPW() { - ModuleBase::TITLE("HamiltPW","updateHk"); - - // mohan add 2010-09-30 - // (1) Which spin to use. - if(GlobalV::NSPIN==2) - { - this->current_spin = GlobalC::kv.isk[ik]; - //GlobalV::CURRENT_SPIN = this->current_spin; - } - - this->current_ik = ik; - - // (2) Take the local potential. - this->current_veff = &GlobalC::pot.vr_eff(this->current_spin, 0); - /*for (int ir=0; irnrxx; ir++) - { - GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(GlobalV::CURRENT_SPIN, ir);//mohan add 2007-11-12 - }*/ - - // (3) Calculate nonlocal pseudopotential vkb - //if (GlobalC::ppcell.nkb > 0 && !LINEAR_SCALING) xiaohui modify 2013-09-02 - if(GlobalC::ppcell.nkb > 0 && (GlobalV::BASIS_TYPE=="pw" || GlobalV::BASIS_TYPE=="lcao_in_pw")) //xiaohui add 2013-09-02. Attention... - { - GlobalC::ppcell.getvnl(ik, GlobalC::ppcell.vkb); - } - - // (4) The number of wave functions. - this->current_npw = GlobalC::kv.ngk[ik]; - //GlobalC::wf.npw = this->current_npw; - this->max_npw = GlobalC::wf.npwx; + this->classname = "HamiltPW"; + this->ops.resize(0); + const int npwx = GlobalC::wf.npwx; + const int npol = GlobalV::NPOL; + const double tpiba2 = GlobalC::ucell.tpiba2; + const int* ngk = GlobalC::kv.ngk.data(); + const int* isk = GlobalC::kv.isk.data(); + const double* gk2 = GlobalC::wfcpw->gk2; - return; + if (GlobalV::T_IN_H) + { + Operator* ekinetic = new EkineticPW( + npwx, + npol, + tpiba2, + ngk, + gk2 + ); + this->ops.push_back(ekinetic); + } + if (GlobalV::VL_IN_H) + { + Operator* veff = new VeffPW( + npwx, + npol, + ngk, + isk, + &(GlobalC::pot.vr_eff), + GlobalC::wfcpw + ); + this->ops.push_back(veff); + } + if (GlobalV::VNL_IN_H) + { + Operator* nonlocal = new NonlocalPW( + npwx, + npol, + ngk, + isk, + &GlobalC::ppcell, + &GlobalC::ucell + ); + this->ops.push_back(nonlocal); + } + Operator* meta = new MetaPW( + npwx, + npol, + tpiba2, + ngk, + isk, + &GlobalC::pot.vofk, + GlobalC::wfcpw + ); + this->ops.push_back(meta); } -void HamiltPW::hPsi(const std::complex *psi_in, std::complex *hpsi, const size_t size) const +HamiltPW::~HamiltPW() { - ModuleBase::timer::tick("HamiltPW", "h_psi"); - int m = int(size / this->max_npw / GlobalV::NPOL); - if(int(size - m * this->max_npw * GlobalV::NPOL) != 0)m++; - int i = 0; - int j = 0; - int ig = 0; - const int ik = this->current_ik; - const double tpiba2 = GlobalC::ucell.tpiba2; - const int npwx = this->max_npw; - const int npw = this->current_npw; - const int nrxx = GlobalC::rhopw->nrxx; - - // if(GlobalV::NSPIN!=4) ModuleBase::GlobalFunc::ZEROS(hpsi, npw); - // else ModuleBase::GlobalFunc::ZEROS(hpsi, this->max_npw * GlobalV::NPOL);//added by zhengdy-soc - const int dmax = npwx * GlobalV::NPOL; - - //------------------------------------ - //(1) the kinetical energy. - //------------------------------------ - std::complex *tmhpsi; - const std::complex *tmpsi_in; + int index = 0; if (GlobalV::T_IN_H) { - tmhpsi = hpsi; - tmpsi_in = psi_in; - for (int ib = 0; ib < m; ++ib) - { - for (ig = 0; ig < npw; ++ig) - { - tmhpsi[ig] = GlobalC::wfcpw->getgk2(ik, ig) * tpiba2 * tmpsi_in[ig]; - } - if (GlobalV::NSPIN == 4) - { - for (ig = npw; ig < npwx; ++ig) - { - tmhpsi[ig] = 0; - } - tmhpsi += npwx; - tmpsi_in += npwx; - for (ig = 0; ig < npw; ++ig) - { - tmhpsi[ig] = GlobalC::wfcpw->getgk2(ik, ig) * tpiba2 * tmpsi_in[ig]; - } - for (ig = npw; ig < npwx; ++ig) - { - tmhpsi[ig] = 0; - } - } - tmhpsi += npwx; - tmpsi_in += npwx; - } + delete (EkineticPW*)this->ops[index++]; } - - //------------------------------------ - //(2) the local potential. - //----------------------------------- - ModuleBase::timer::tick("HamiltPW", "vloc"); - std::complex *porter = new std::complex[GlobalC::wfcpw->nmaxgr]; if (GlobalV::VL_IN_H) { - tmhpsi = hpsi; - tmpsi_in = psi_in; - for (int ib = 0; ib < m; ++ib) - { - if (GlobalV::NSPIN != 4) - { - GlobalC::wfcpw->recip2real(tmpsi_in, porter, ik); - for (int ir = 0; ir < nrxx; ++ir) - { - porter[ir] *= this->current_veff[ir]; - } - GlobalC::wfcpw->real2recip(porter, tmhpsi, ik, true); - } - else - { - std::complex *porter1 = new std::complex[nrxx]; - // fft to real space and doing things. - GlobalC::wfcpw->recip2real(tmpsi_in, porter, ik); - GlobalC::wfcpw->recip2real(tmpsi_in + npwx, porter1, ik); - std::complex sup, sdown; - for (int ir = 0; ir < nrxx; ir++) - { - sup = porter[ir] * (GlobalC::pot.vr_eff(0, ir) + GlobalC::pot.vr_eff(3, ir)) - + porter1[ir] - * (GlobalC::pot.vr_eff(1, ir) - - std::complex(0.0, 1.0) * GlobalC::pot.vr_eff(2, ir)); - sdown = porter1[ir] * (GlobalC::pot.vr_eff(0, ir) - GlobalC::pot.vr_eff(3, ir)) - + porter[ir] - * (GlobalC::pot.vr_eff(1, ir) - + std::complex(0.0, 1.0) * GlobalC::pot.vr_eff(2, ir)); - porter[ir] = sup; - porter1[ir] = sdown; - } - // (3) fft back to G space. - GlobalC::wfcpw->real2recip(porter, tmhpsi, ik, true); - GlobalC::wfcpw->real2recip(porter1, tmhpsi + npwx, ik, true); - - delete[] porter1; - } - tmhpsi += dmax; - tmpsi_in += dmax; - } + delete (VeffPW*)this->ops[index++]; } - ModuleBase::timer::tick("HamiltPW", "vloc"); - - //------------------------------------ - // (3) the nonlocal pseudopotential. - //------------------------------------ - ModuleBase::timer::tick("HamiltPW", "vnl"); if (GlobalV::VNL_IN_H) { - if (GlobalC::ppcell.nkb > 0) - { - //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - // qianrui optimize 2021-3-31 - int nkb = GlobalC::ppcell.nkb; - ModuleBase::ComplexMatrix becp(GlobalV::NPOL * m, nkb, false); - char transa = 'C'; - char transb = 'N'; - if (m == 1 && GlobalV::NPOL == 1) - { - int inc = 1; - zgemv_(&transa, - &npw, - &nkb, - &ModuleBase::ONE, - GlobalC::ppcell.vkb.c, - &npwx, - psi_in, - &inc, - &ModuleBase::ZERO, - becp.c, - &inc); - } - else - { - int npm = GlobalV::NPOL * m; - zgemm_(&transa, - &transb, - &nkb, - &npm, - &npw, - &ModuleBase::ONE, - GlobalC::ppcell.vkb.c, - &npwx, - psi_in, - &npwx, - &ModuleBase::ZERO, - becp.c, - &nkb); - } + delete (NonlocalPW*)this->ops[index++]; + } + delete (MetaPW*)this->ops[index++]; +} - Parallel_Reduce::reduce_complex_double_pool(becp.c, nkb * GlobalV::NPOL * m); +void HamiltPW::updateHk(const int ik) +{ + ModuleBase::TITLE("HamiltPW","updateHk"); - this->add_nonlocal_pp(hpsi, becp.c, m); - } - } - ModuleBase::timer::tick("HamiltPW", "vnl"); - //------------------------------------ - // (4) the metaGGA part - //------------------------------------ - ModuleBase::timer::tick("HamiltPW", "meta"); - if (XC_Functional::get_func_type() == 3) + for(int iter = 0; iter < this->ops.size(); ++iter) { - tmhpsi = hpsi; - tmpsi_in = psi_in; - for (int ib = 0; ib < m; ++ib) - { - for (int j = 0; j < 3; j++) - { - for (int ig = 0; ig < GlobalC::kv.ngk[this->current_ik]; ig++) - { - double fact = GlobalC::wfcpw->getgpluskcar(ik, ig)[j] * tpiba2; - porter[ig] = tmpsi_in[ig] * complex(0.0, fact); - } - - GlobalC::wfcpw->recip2real(porter, porter, ik); + this->ops[iter]->init(ik); + } - for (int ir = 0; ir < nrxx; ir++) - { - porter[ir] *= GlobalC::pot.vofk(GlobalV::CURRENT_SPIN, ir); - } - GlobalC::wfcpw->real2recip(porter, porter, ik); + return; +} - for (int ig = 0; ig < npw; ig++) - { - double fact = GlobalC::wfcpw->getgpluskcar(ik, ig)[j] * tpiba2; - tmhpsi[ig] -= complex(0.0, fact) * porter[ig]; - } - } // x,y,z directions - } +void HamiltPW::hPsi(const std::complex *psi_in, std::complex *hpsi, const size_t size) const +{ + ModuleBase::timer::tick("HamiltPW", "h_psi"); + for(int iter = 0; iter < this->ops.size(); ++iter) + { + this->ops[iter]->act(psi_in, hpsi, size); } - delete[] porter; - ModuleBase::timer::tick("HamiltPW", "meta"); ModuleBase::timer::tick("HamiltPW", "h_psi"); return; -}//end hPsi +} void HamiltPW::sPsi ( @@ -261,130 +128,4 @@ void HamiltPW::sPsi return; } -//-------------------------------------------------------------------------- -// this function sum up each non-local pseudopotential located on each atom, -//-------------------------------------------------------------------------- -void HamiltPW::add_nonlocal_pp( - std::complex *hpsi_in, - const std::complex *becp, - const int m) const -{ - ModuleBase::timer::tick("HamiltPW","add_nonlocal_pp"); - - // number of projectors - int nkb = GlobalC::ppcell.nkb; - - std::complex *ps = new std::complex [nkb * GlobalV::NPOL * m]; - ModuleBase::GlobalFunc::ZEROS(ps, GlobalV::NPOL * m * nkb); - - int sum = 0; - int iat = 0; - if(GlobalV::NSPIN!=4) - { - for (int it=0; it becp1=std::complex(0.0,0.0); - std::complex becp2=std::complex(0.0,0.0); - - const int nproj = GlobalC::ucell.atoms[it].nh; - for (int ia=0; iacurrent_npw, - &GlobalC::ppcell.nkb, - &ModuleBase::ONE, - GlobalC::ppcell.vkb.c, - &this->max_npw, - ps, - &inc, - &ModuleBase::ONE, - hpsi_in, - &inc); - } - else - { - int npm = GlobalV::NPOL*m; - zgemm_(&transa, - &transb, - &this->current_npw, - &npm, - &GlobalC::ppcell.nkb, - &ModuleBase::ONE, - GlobalC::ppcell.vkb.c, - &this->max_npw, - ps, - &npm, - &ModuleBase::ONE, - hpsi_in, - &this->max_npw); - } - - delete[] ps; - ModuleBase::timer::tick("HamiltPW","add_nonlocal_pp"); - return; -} - } // namespace hamilt \ No newline at end of file diff --git a/source/module_hamilt/hamilt_pw.h b/source/module_hamilt/hamilt_pw.h index 18777795aa..bc706454a0 100644 --- a/source/module_hamilt/hamilt_pw.h +++ b/source/module_hamilt/hamilt_pw.h @@ -9,10 +9,8 @@ namespace hamilt class HamiltPW : public Hamilt { public: - HamiltPW() - { - this->classname = "HamiltPW"; - } + HamiltPW(); + ~HamiltPW(); // for target K point, update consequence of hPsi() and matrix() void updateHk(const int ik) override; @@ -21,24 +19,7 @@ class HamiltPW : public Hamilt virtual void hPsi(const std::complex *psi_in, std::complex *hpsi, const size_t size) const override; virtual void sPsi(const std::complex *psi_in, std::complex *spsi, const size_t size) const override; - - private: - - int current_ik=0; - - int current_spin=0; - - int current_npw=0; - - int max_npw=0; - - const double* current_veff = nullptr; - - void add_nonlocal_pp( - std::complex *hpsi_in, - const std::complex *becp, - const int m) const; }; } // namespace hamilt diff --git a/source/module_hamilt/meta_pw.cpp b/source/module_hamilt/meta_pw.cpp new file mode 100644 index 0000000000..efdbe62ba3 --- /dev/null +++ b/source/module_hamilt/meta_pw.cpp @@ -0,0 +1,90 @@ +#include "meta_pw.h" + +#include "module_base/global_function.h" +#include "module_base/global_variable.h" +#include "module_base/timer.h" +#include "src_pw/global.h" +#include "module_xc/xc_functional.h" +#include "module_base/tool_quit.h" + +namespace hamilt +{ + +MetaPW::MetaPW( + int max_npw_in, + int npol_in, + double tpiba2_in, + const int* ngk_in, + const int* isk_in, + const ModuleBase::matrix* vk_in, + ModulePW::PW_Basis_K* wfcpw_in +) +{ + this->ngk = ngk_in; + this->isk = isk_in; + this->max_npw = max_npw_in; + this->tpiba2 = tpiba2_in; + this->vk = vk_in; + this->wfcpw = wfcpw_in; + this->npol = npol_in; + if(this->ngk == nullptr || this->isk == nullptr || this->max_npw == 0 + || this->tpiba2 < 1e-10 || this->vk == nullptr || this->wfcpw == nullptr + || this->npol == 0) + { + ModuleBase::WARNING_QUIT("MetaPW", "Constuctor of Operator::MetaPW is failed, please check your code!"); + } +} + +void MetaPW::act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const +{ + if (XC_Functional::get_func_type() != 3) + { + return; + } + + ModuleBase::timer::tick("Operator", "MetaPW"); + int m = int(size / this->max_npw / this->npol); + if (int(size - m * this->max_npw * this->npol) != 0) + { + m++; + } + const int npw = this->ngk[this->ik]; + const int current_spin = this->isk[this->ik]; + + std::complex *tmhpsi; + const std::complex *tmpsi_in; + + tmhpsi = hpsi; + tmpsi_in = psi_in; + std::complex *porter = new std::complex[wfcpw->nmaxgr]; + for (int ib = 0; ib < m; ++ib) + { + for (int j = 0; j < 3; j++) + { + for (int ig = 0; ig < npw; ig++) + { + double fact = wfcpw->getgpluskcar(ik, ig)[j] * this->tpiba2; + porter[ig] = tmpsi_in[ig] * complex(0.0, fact); + } + + wfcpw->recip2real(porter, porter, ik); + + const double* pvk = &(this->vk[0](current_spin, 0)); + for (int ir = 0; ir < this->vk->nc; ir++) + { + porter[ir] *= pvk[ir]; + } + wfcpw->real2recip(porter, porter, ik); + + for (int ig = 0; ig < npw; ig++) + { + double fact = wfcpw->getgpluskcar(ik, ig)[j] * this->tpiba2; + tmhpsi[ig] -= complex(0.0, fact) * porter[ig]; + } + } // x,y,z directions + } + delete[] porter; + ModuleBase::timer::tick("Operator", "MetaPW"); +} + +} // namespace hamilt \ No newline at end of file diff --git a/source/module_hamilt/meta_pw.h b/source/module_hamilt/meta_pw.h new file mode 100644 index 0000000000..81f4bf2725 --- /dev/null +++ b/source/module_hamilt/meta_pw.h @@ -0,0 +1,45 @@ +#ifndef __METAPW +#define __METAPW + +#include "operator.h" +#include "module_base/matrix.h" +#include "module_pw/pw_basis_k.h" + +namespace hamilt +{ + +class MetaPW : public Operator +{ + public: + MetaPW( + int max_npw_in, + int npol_in, + double tpiba2_in, + const int* ngk_in, + const int* isk_in, + const ModuleBase::matrix* vk, + ModulePW::PW_Basis_K* wfcpw + ); + + void act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const override; + + private: + + int max_npw = 0; + + int npol = 0; + + double tpiba2 = 0.0; + + const int* ngk = nullptr; + + const int* isk = nullptr; + + const ModuleBase::matrix* vk = nullptr; + + ModulePW::PW_Basis_K* wfcpw = nullptr; +}; + +} // namespace hamilt + +#endif \ No newline at end of file diff --git a/source/module_hamilt/nonlocal_pw.cpp b/source/module_hamilt/nonlocal_pw.cpp new file mode 100644 index 0000000000..c84a016b9f --- /dev/null +++ b/source/module_hamilt/nonlocal_pw.cpp @@ -0,0 +1,239 @@ +#include "nonlocal_pw.h" + +#include "module_base/blas_connector.h" +#include "module_base/global_function.h" +#include "module_base/global_variable.h" +#include "module_base/timer.h" +#include "src_parallel/parallel_reduce.h" +#include "module_base/tool_quit.h" + +namespace hamilt +{ + +NonlocalPW::NonlocalPW +( + int max_npw_in, + int npol_in, + const int* ngk_in, + const int* isk_in, + const pseudopot_cell_vnl* ppcell_in, + const UnitCell_pseudo* ucell_in +) +{ + this->max_npw = max_npw_in; + this->npol = npol_in; + this->ngk = ngk_in; + this->isk = isk_in; + this->ppcell = ppcell_in; + this->ucell = ucell_in; + if( this->max_npw == 0 || this->npol == 0 || this->ngk == nullptr + || this->isk == nullptr || this->ppcell == nullptr || this->ucell == nullptr) + { + ModuleBase::WARNING_QUIT("NonlocalPW", "Constuctor of Operator::NonlocalPW is failed, please check your code!"); + } +} + +void NonlocalPW::init(const int ik) +{ + this->ik = ik; + // Calculate nonlocal pseudopotential vkb + if(this->ppcell->nkb > 0) //xiaohui add 2013-09-02. Attention... + { + this->ppcell->getvnl(this->ik, this->ppcell->vkb); + } +} + +void NonlocalPW::act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const +{ + ModuleBase::timer::tick("Operator", "NonlocalPW"); + int m = int(size / this->max_npw / this->npol); + if (int(size - m * this->max_npw * this->npol) != 0) + { + m++; + } + const int npw = this->ngk[this->ik]; + + //------------------------------------ + //(1) the kinetical energy. + //------------------------------------ + std::complex *tmhpsi; + const std::complex *tmpsi_in; + + tmhpsi = hpsi; + tmpsi_in = psi_in; + + if (this->ppcell->nkb > 0) + { + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + // qianrui optimize 2021-3-31 + int nkb = this->ppcell->nkb; + ModuleBase::ComplexMatrix becp(this->npol * m, nkb, false); + char transa = 'C'; + char transb = 'N'; + if (m == 1 && this->npol == 1) + { + int inc = 1; + zgemv_(&transa, + &npw, + &nkb, + &ModuleBase::ONE, + this->ppcell->vkb.c, + &this->max_npw, + psi_in, + &inc, + &ModuleBase::ZERO, + becp.c, + &inc); + } + else + { + int npm = this->npol * m; + zgemm_(&transa, + &transb, + &nkb, + &npm, + &npw, + &ModuleBase::ONE, + this->ppcell->vkb.c, + &this->max_npw, + psi_in, + &this->max_npw, + &ModuleBase::ZERO, + becp.c, + &nkb); + } + + Parallel_Reduce::reduce_complex_double_pool(becp.c, nkb * this->npol * m); + + this->add_nonlocal_pp(hpsi, becp.c, m); + } + ModuleBase::timer::tick("Operator", "NonlocalPW"); + return; +} + +//-------------------------------------------------------------------------- +// this function sum up each non-local pseudopotential located on each atom, +//-------------------------------------------------------------------------- +void NonlocalPW::add_nonlocal_pp(std::complex *hpsi_in, const std::complex *becp, const int m) const +{ + ModuleBase::timer::tick("NonlocalPW", "add_nonlocal_pp"); + + // number of projectors + int nkb = this->ppcell->nkb; + + const int npw = this->ngk[this->ik]; + + std::complex *ps = new std::complex[nkb * this->npol * m]; + ModuleBase::GlobalFunc::ZEROS(ps, this->npol * m * nkb); + + int sum = 0; + int iat = 0; + if (this->npol == 1) + { + const int current_spin = this->isk[ik]; + for (int it = 0; it < this->ucell->ntype; it++) + { + const int nproj = this->ucell->atoms[it].nh; + for (int ia = 0; ia < this->ucell->atoms[it].na; ia++) + { + // each atom has nproj, means this is with structure factor; + // each projector (each atom) must multiply coefficient + // with all the other projectors. + for (int ip = 0; ip < nproj; ip++) + { + for (int ip2 = 0; ip2 < nproj; ip2++) + { + for (int ib = 0; ib < m; ++ib) + { + ps[(sum + ip2) * m + ib] + += this->ppcell->deeq(current_spin, iat, ip, ip2) * becp[ib * nkb + sum + ip]; + } // end ib + } // end ih + } // end jh + sum += nproj; + ++iat; + } // end na + } // end nt + } + else + { + for (int it = 0; it < this->ucell->ntype; it++) + { + int psind = 0; + int becpind = 0; + std::complex becp1 = std::complex(0.0, 0.0); + std::complex becp2 = std::complex(0.0, 0.0); + + const int nproj = this->ucell->atoms[it].nh; + for (int ia = 0; ia < this->ucell->atoms[it].na; ia++) + { + // each atom has nproj, means this is with structure factor; + // each projector (each atom) must multiply coefficient + // with all the other projectors. + for (int ip = 0; ip < nproj; ip++) + { + for (int ip2 = 0; ip2 < nproj; ip2++) + { + for (int ib = 0; ib < m; ++ib) + { + psind = (sum + ip2) * 2 * m + ib * 2; + becpind = ib * nkb * 2 + sum + ip; + becp1 = becp[becpind]; + becp2 = becp[becpind + nkb]; + ps[psind] += this->ppcell->deeq_nc(0, iat, ip2, ip) * becp1 + + this->ppcell->deeq_nc(1, iat, ip2, ip) * becp2; + ps[psind + 1] += this->ppcell->deeq_nc(2, iat, ip2, ip) * becp1 + + this->ppcell->deeq_nc(3, iat, ip2, ip) * becp2; + } // end ib + } // end ih + } // end jh + sum += nproj; + ++iat; + } // end na + } // end nt + } + + // use simple method. + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + // qianrui optimize 2021-3-31 + char transa = 'N'; + char transb = 'T'; + if (this->npol == 1 && m == 1) + { + int inc = 1; + zgemv_(&transa, + &npw, + &(this->ppcell->nkb), + &ModuleBase::ONE, + this->ppcell->vkb.c, + &this->max_npw, + ps, + &inc, + &ModuleBase::ONE, + hpsi_in, + &inc); + } + else + { + int npm = this->npol * m; + zgemm_(&transa, + &transb, + &npw, + &npm, + &(this->ppcell->nkb), + &ModuleBase::ONE, + this->ppcell->vkb.c, + &this->max_npw, + ps, + &npm, + &ModuleBase::ONE, + hpsi_in, + &this->max_npw); + } + + delete[] ps; + ModuleBase::timer::tick("NonlocalPW", "add_nonlocal_pp"); + return; +} + +} // namespace hamilt \ No newline at end of file diff --git a/source/module_hamilt/nonlocal_pw.h b/source/module_hamilt/nonlocal_pw.h new file mode 100644 index 0000000000..a17a902a39 --- /dev/null +++ b/source/module_hamilt/nonlocal_pw.h @@ -0,0 +1,47 @@ +#ifndef __NONLOCALPW +#define __NONLOCALPW + +#include "operator.h" + +#include "module_cell/unitcell_pseudo.h" + +#include "src_pw/VNL_in_pw.h" + +namespace hamilt +{ + +class NonlocalPW : public Operator +{ + public: + NonlocalPW( + int max_npw_in, + int npol_in, + const int* ngk_in, + const int* isk_in, + const pseudopot_cell_vnl* ppcell_in, + const UnitCell_pseudo* ucell_in + ); + + void init(const int ik)override; + + void act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const override; + + private: + void add_nonlocal_pp(std::complex *hpsi_in, const std::complex *becp, const int m) const; + + int max_npw = 0; + + int npol = 0; + + const int* ngk = nullptr; + + const int* isk = nullptr; + + const pseudopot_cell_vnl* ppcell = nullptr; + + const UnitCell_pseudo* ucell = nullptr; +}; + +} // namespace hamilt + +#endif \ No newline at end of file diff --git a/source/module_hamilt/operator.h b/source/module_hamilt/operator.h new file mode 100644 index 0000000000..921601e0e2 --- /dev/null +++ b/source/module_hamilt/operator.h @@ -0,0 +1,24 @@ +#ifndef __OPERATOR +#define __OPERATOR + +#include + +namespace hamilt +{ + +class Operator +{ + public: + virtual void act(const std::complex *psi_in, std::complex *hpsi, const size_t size)const {return;} + virtual void act(std::complex *hk_matrix)const {return;} + virtual void act(double *hk_matrix)const {return;} + + virtual void init(const int ik){this->ik = ik;} + + protected: + int ik = 0; +}; + +}//end namespace hamilt + +#endif \ No newline at end of file diff --git a/source/module_hamilt/veff_pw.cpp b/source/module_hamilt/veff_pw.cpp new file mode 100644 index 0000000000..bfec4ff1e9 --- /dev/null +++ b/source/module_hamilt/veff_pw.cpp @@ -0,0 +1,101 @@ +#include "veff_pw.h" + +#include "module_base/timer.h" +#include "src_pw/global.h" +#include "module_base/tool_quit.h" + +namespace hamilt +{ + +VeffPW::VeffPW( + int max_npw_in, + int npol_in, + const int* ngk_in, + const int* isk_in, + const ModuleBase::matrix* veff_in, + ModulePW::PW_Basis_K* wfcpw_in +) +{ + this->max_npw = max_npw_in; + this->npol = npol_in; + this->ngk = ngk_in; + this->isk = isk_in; + this->veff = veff_in; + this->wfcpw = wfcpw_in; + if(this->max_npw == 0 || this->npol == 0 || this->ngk == nullptr + || this->isk == nullptr || this->veff == nullptr || this->wfcpw == nullptr) + { + ModuleBase::WARNING_QUIT("VeffPW", "Constuctor of Operator::VeffPW is failed, please check your code!"); + } +} + +void VeffPW::act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const +{ + ModuleBase::timer::tick("Operator", "VeffPW"); + int m = int(size / this->max_npw / this->npol); + if (int(size - m * this->max_npw * this->npol) != 0) + { + m++; + } + const int npw = this->ngk[this->ik]; + + const int current_spin = this->isk[this->ik]; + + std::complex *tmhpsi; + const std::complex *tmpsi_in; + + std::complex *porter = new std::complex[wfcpw->nmaxgr]; + tmhpsi = hpsi; + tmpsi_in = psi_in; + for (int ib = 0; ib < m; ++ib) + { + if (this->npol == 1) + { + const double* current_veff = &(this->veff[0](current_spin, 0)); + wfcpw->recip2real(tmpsi_in, porter, ik); + for (int ir = 0; ir < this->veff->nc; ++ir) + { + porter[ir] *= current_veff[ir]; + } + wfcpw->real2recip(porter, tmhpsi, ik, true); + } + else + { + const double* current_veff[4]; + for(int is=0;is<4;is++) + { + current_veff[is] = &(this->veff[0](is, 0)); + } + std::complex *porter1 = new std::complex[wfcpw->nmaxgr]; + // fft to real space and doing things. + wfcpw->recip2real(tmpsi_in, porter, ik); + wfcpw->recip2real(tmpsi_in + this->max_npw, porter1, ik); + std::complex sup, sdown; + for (int ir = 0; ir < this->veff->nc; ir++) + { + sup = porter[ir] * (current_veff[0][ir] + current_veff[3][ir]) + + porter1[ir] + * (current_veff[1][ir] + - std::complex(0.0, 1.0) * current_veff[2][ir]); + sdown = porter1[ir] * (current_veff[0][ir] - current_veff[3][ir]) + + porter[ir] + * (current_veff[1][ir] + + std::complex(0.0, 1.0) * current_veff[2][ir]); + porter[ir] = sup; + porter1[ir] = sdown; + } + // (3) fft back to G space. + wfcpw->real2recip(porter, tmhpsi, this->ik, true); + wfcpw->real2recip(porter1, tmhpsi + this->max_npw, this->ik, true); + + delete[] porter1; + } + tmhpsi += this->max_npw * this->npol; + tmpsi_in += this->max_npw * this->npol; + } + delete[] porter; + ModuleBase::timer::tick("Operator", "VeffPW"); + return; +} + +} // namespace hamilt \ No newline at end of file diff --git a/source/module_hamilt/veff_pw.h b/source/module_hamilt/veff_pw.h new file mode 100644 index 0000000000..6038407cd5 --- /dev/null +++ b/source/module_hamilt/veff_pw.h @@ -0,0 +1,42 @@ +#ifndef __VEFFPW +#define __VEFFPW + +#include "operator.h" +#include "module_base/matrix.h" +#include "module_pw/pw_basis_k.h" + +namespace hamilt +{ + +class VeffPW : public Operator +{ + public: + VeffPW( + int max_npw_in, + int npol_in, + const int* ngk_in, + const int* isk_in, + const ModuleBase::matrix* veff_in, + ModulePW::PW_Basis_K* wfcpw_in + ); + + void act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const override; + + private: + + int max_npw = 0; + + int npol = 0; + + const int* ngk = nullptr; + + const int* isk = nullptr; + + const ModuleBase::matrix* veff = nullptr; + + ModulePW::PW_Basis_K* wfcpw = nullptr; +}; + +} // namespace hamilt + +#endif \ No newline at end of file diff --git a/source/module_hsolver/test/diago_mock.h b/source/module_hsolver/test/diago_mock.h index 662ce0ea71..e74155e20d 100644 --- a/source/module_hsolver/test/diago_mock.h +++ b/source/module_hsolver/test/diago_mock.h @@ -274,3 +274,8 @@ void hamilt::HamiltPW::updateHk(const int ik) { return; } + +hamilt::HamiltPW::HamiltPW() +{ + return; +} diff --git a/source/src_pw/VNL_in_pw.cpp b/source/src_pw/VNL_in_pw.cpp index 092306a001..1592483608 100644 --- a/source/src_pw/VNL_in_pw.cpp +++ b/source/src_pw/VNL_in_pw.cpp @@ -145,7 +145,7 @@ void pseudopot_cell_vnl::init(const int ntype, const bool allocate_vkb) // Calculates beta functions (Kleinman-Bylander projectors), // with structure factor, for all atoms, in reciprocal space //---------------------------------------------------------- -void pseudopot_cell_vnl::getvnl(const int &ik, ModuleBase::ComplexMatrix& vkb_in) +void pseudopot_cell_vnl::getvnl(const int &ik, ModuleBase::ComplexMatrix& vkb_in)const { if(GlobalV::test_pp) ModuleBase::TITLE("pseudopot_cell_vnl","getvnl"); ModuleBase::timer::tick("pp_cell_vnl","getvnl"); diff --git a/source/src_pw/VNL_in_pw.h b/source/src_pw/VNL_in_pw.h index 8de9fbb89b..06d364ee97 100644 --- a/source/src_pw/VNL_in_pw.h +++ b/source/src_pw/VNL_in_pw.h @@ -47,7 +47,7 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl - void getvnl(const int &ik, ModuleBase::ComplexMatrix& vkb_in); + void getvnl(const int &ik, ModuleBase::ComplexMatrix& vkb_in)const; void getvnl_alpha(const int &ik); @@ -88,7 +88,7 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl ModuleBase::realArray becsum; //(:,:,:,:), \sum_i f(i) //used in charge - ModuleBase::ComplexMatrix vkb; // all beta functions in reciprocal space + mutable ModuleBase::ComplexMatrix vkb; // all beta functions in reciprocal space std::complex ***vkb1_alpha; std::complex ***vkb_alpha; From db78c45196ad5916537911d4b2fc234b19ca4212 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Wed, 22 Jun 2022 20:35:47 +0800 Subject: [PATCH 07/70] Fix: time log error for real2recip --- source/module_pw/pw_transform_k.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/module_pw/pw_transform_k.cpp b/source/module_pw/pw_transform_k.cpp index eb4a916add..523af4b374 100644 --- a/source/module_pw/pw_transform_k.cpp +++ b/source/module_pw/pw_transform_k.cpp @@ -41,8 +41,8 @@ void PW_Basis_K:: real2recip(const std::complex * in, std::complexft.aux1[this->igl2isz_k[igl+startig]] / double(this->nxyz); } - return; ModuleBase::timer::tick("PW_Basis_K", "real2recip"); + return; } /// From f2d501728c19b343957bd05c96a9f64ba5edfac0 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Mon, 27 Jun 2022 17:27:13 +0800 Subject: [PATCH 08/70] include time reversal symmetry in klist --- source/src_pw/klist.cpp | 42 +++++++++++++++++++++++------------------ source/src_pw/klist.h | 2 +- 2 files changed, 25 insertions(+), 19 deletions(-) diff --git a/source/src_pw/klist.cpp b/source/src_pw/klist.cpp index daa5500970..fec4958442 100644 --- a/source/src_pw/klist.cpp +++ b/source/src_pw/klist.cpp @@ -80,12 +80,9 @@ void K_Vectors::set( } // (2) - if(ModuleSymmetry::Symmetry::symm_flag) - { - this->ibz_kpoint(symm); - this->update_use_ibz(); - this->nks = this->nkstot = this->nkstot_ibz; - } + this->ibz_kpoint(symm, ModuleSymmetry::Symmetry::symm_flag); + this->update_use_ibz(); + this->nks = this->nkstot = this->nkstot_ibz; // (3) this->set_both_kvec(reciprocal_vec, latvec); @@ -526,7 +523,7 @@ void K_Vectors::update_use_ibz( void ) return; } -void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm) +void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm, bool use_symm) { if (GlobalV::MY_RANK!=0) return; ModuleBase::TITLE("K_Vectors", "ibz_kpoint"); @@ -539,23 +536,32 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm) std::vector kgmatrix(48 * 2); ModuleBase::Matrix3 inv(-1, 0, 0, 0, -1, 0, 0, 0, -1); - int nrotkm = symm.nrotk;// change if inv not included - for (int i = 0; i < nrotkm; ++i) + int nrotkm; + if(use_symm) { - if (symm.gmatrix[i] == inv) + nrotkm = symm.nrotk;// change if inv not included + for (int i = 0; i < nrotkm; ++i) { - include_inv = true; + if (symm.gmatrix[i] == inv) + { + include_inv = true; + } + kgmatrix[i] = symm.gmatrix[i]; } - kgmatrix[i] = symm.gmatrix[i]; - } - if (!include_inv) - { - for (int i = 0; i Date: Mon, 27 Jun 2022 20:41:47 +0800 Subject: [PATCH 09/70] kpoint : check time reversal only for mp, as in qe --- source/src_pw/klist.cpp | 26 ++++++++++++++++++++++---- source/src_pw/klist.h | 3 ++- 2 files changed, 24 insertions(+), 5 deletions(-) diff --git a/source/src_pw/klist.cpp b/source/src_pw/klist.cpp index fec4958442..6aafeb7ccd 100644 --- a/source/src_pw/klist.cpp +++ b/source/src_pw/klist.cpp @@ -81,8 +81,11 @@ void K_Vectors::set( // (2) this->ibz_kpoint(symm, ModuleSymmetry::Symmetry::symm_flag); - this->update_use_ibz(); - this->nks = this->nkstot = this->nkstot_ibz; + if(ModuleSymmetry::Symmetry::symm_flag) + { + this->update_use_ibz(); + this->nks = this->nkstot = this->nkstot_ibz; + } // (3) this->set_both_kvec(reciprocal_vec, latvec); @@ -233,11 +236,13 @@ bool K_Vectors::read_kpoints(const std::string &fn) { if (kword == "Gamma") { + is_mp = true; k_type = 0; ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Input type of k points","Monkhorst-Pack(Gamma)"); } else if (kword == "Monkhorst-Pack" || kword == "MP" || kword == "mp") { + is_mp = true; k_type = 1; ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Input type of k points","Monkhorst-Pack"); } @@ -247,6 +252,8 @@ bool K_Vectors::read_kpoints(const std::string &fn) return 0; } + GlobalV::ofs_running << "is_mp : " << is_mp << std::endl; + ifk >> nmp[0] >> nmp[1] >> nmp[2]; ifk >> koffset[0] >> koffset[1] >> koffset[2]; @@ -535,6 +542,7 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm, bool use_symm) bool include_inv = false; std::vector kgmatrix(48 * 2); ModuleBase::Matrix3 inv(-1, 0, 0, 0, -1, 0, 0, 0, -1); + ModuleBase::Matrix3 ind(1, 0, 0, 0, 1, 0, 0, 0, 1); int nrotkm; if(use_symm) @@ -558,10 +566,15 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm, bool use_symm) nrotkm = 2 * symm.nrotk; } } + else if(is_mp) // only include for mp grid + { + nrotkm = 2; + kgmatrix[0] = ind; + kgmatrix[1] = inv; + } else { - nrotkm = 1; - kgmatrix[0] = inv; + return; } // use operation : kgmatrix to find @@ -606,11 +619,15 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm, bool use_symm) //kvec_rot = kvec_d[i] * kgmatrix[j]; //wrong for total energy, but correct for nonlocal force. kvec_rot = kgmatrix[j] * kvec_d[i]; //correct for total energy, but wrong for nonlocal force. + GlobalV::ofs_running << "kvec_rot : " << i << " " << kvec_d[i] << " " << kvec_rot << std::endl; kvec_rot.x = fmod(kvec_rot.x + 100, 1); kvec_rot.y = fmod(kvec_rot.y + 100, 1); kvec_rot.z = fmod(kvec_rot.z + 100, 1); + GlobalV::ofs_running << "kvec_rot : " << i << " " << kvec_d[i] << " " << kvec_rot << std::endl; + + // std::cout << "\n kvec_rot = " << kvec_rot.x << " " << kvec_rot.y << " " << kvec_rot.z; for (int k=0; k< this->nkstot_ibz; ++k) @@ -629,6 +646,7 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm, bool use_symm) break; } } + GlobalV::ofs_running << "already_exist : " << already_exist << std::endl; }//end !already_exist } diff --git a/source/src_pw/klist.h b/source/src_pw/klist.h index 9c226d567b..5d302a56e2 100644 --- a/source/src_pw/klist.h +++ b/source/src_pw/klist.h @@ -54,7 +54,8 @@ class K_Vectors double koffset[3]; // used only in automatic k-points. std::string k_kword; //LiuXh add 20180619 int k_nkstot; //LiuXh add 20180619 - + bool is_mp = false; //Monkhorst-Pack + void renew( const int &kpoint_number ); // step 1 : generate kpoints From a49045a4fc1e89e93e9b267c4974bcf543e6fcfa Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Mon, 27 Jun 2022 20:41:56 +0800 Subject: [PATCH 10/70] fix bug in pp_blps --- source/module_cell/read_pp_blps.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/source/module_cell/read_pp_blps.cpp b/source/module_cell/read_pp_blps.cpp index 7062010d62..e2cf064a0f 100644 --- a/source/module_cell/read_pp_blps.cpp +++ b/source/module_cell/read_pp_blps.cpp @@ -18,9 +18,9 @@ int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs) delete[] nn; delete[] jchi; delete[] jjj; - this->nn = nullptr; - this->jchi = nullptr; - this->jjj = nullptr; + this->nn = new int[1]; + this->jchi = new double[1]; + this->jjj = new double[1]; ModuleBase::GlobalFunc::ZEROS(nn, 1); ModuleBase::GlobalFunc::ZEROS(jchi, 1); ModuleBase::GlobalFunc::ZEROS(jjj, 1); From 4c6449bccbb0d067628fa25b0f7d0e0e6446bf13 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Mon, 27 Jun 2022 20:50:26 +0800 Subject: [PATCH 11/70] removed some unnecessary output --- source/src_pw/klist.cpp | 5 ----- 1 file changed, 5 deletions(-) diff --git a/source/src_pw/klist.cpp b/source/src_pw/klist.cpp index 6aafeb7ccd..40c4b1492a 100644 --- a/source/src_pw/klist.cpp +++ b/source/src_pw/klist.cpp @@ -618,15 +618,11 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm, bool use_symm) // fix the bug like kvec_d * G; is wrong //kvec_rot = kvec_d[i] * kgmatrix[j]; //wrong for total energy, but correct for nonlocal force. kvec_rot = kgmatrix[j] * kvec_d[i]; //correct for total energy, but wrong for nonlocal force. - - GlobalV::ofs_running << "kvec_rot : " << i << " " << kvec_d[i] << " " << kvec_rot << std::endl; kvec_rot.x = fmod(kvec_rot.x + 100, 1); kvec_rot.y = fmod(kvec_rot.y + 100, 1); kvec_rot.z = fmod(kvec_rot.z + 100, 1); - GlobalV::ofs_running << "kvec_rot : " << i << " " << kvec_d[i] << " " << kvec_rot << std::endl; - // std::cout << "\n kvec_rot = " << kvec_rot.x << " " << kvec_rot.y << " " << kvec_rot.z; @@ -646,7 +642,6 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm, bool use_symm) break; } } - GlobalV::ofs_running << "already_exist : " << already_exist << std::endl; }//end !already_exist } From 8d802e60170d930d12bbcc822d7a7c31705927fb Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Tue, 28 Jun 2022 14:35:28 +0800 Subject: [PATCH 12/70] time reversal symmetry : update kpoints after searching --- source/src_pw/klist.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/source/src_pw/klist.cpp b/source/src_pw/klist.cpp index 40c4b1492a..28f9d1ef98 100644 --- a/source/src_pw/klist.cpp +++ b/source/src_pw/klist.cpp @@ -81,7 +81,7 @@ void K_Vectors::set( // (2) this->ibz_kpoint(symm, ModuleSymmetry::Symmetry::symm_flag); - if(ModuleSymmetry::Symmetry::symm_flag) + if(ModuleSymmetry::Symmetry::symm_flag || is_mp) { this->update_use_ibz(); this->nks = this->nkstot = this->nkstot_ibz; @@ -252,8 +252,6 @@ bool K_Vectors::read_kpoints(const std::string &fn) return 0; } - GlobalV::ofs_running << "is_mp : " << is_mp << std::endl; - ifk >> nmp[0] >> nmp[1] >> nmp[2]; ifk >> koffset[0] >> koffset[1] >> koffset[2]; From 69e622e6fcd6bd964c648b6703bb64611b35a257 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Tue, 28 Jun 2022 21:38:56 +0800 Subject: [PATCH 13/70] Fix&Test: upf100 pseudopotential reading bug, added case 101_PW_upf100_pseudopots for covering these code --- source/module_cell/read_pp_upf100.cpp | 8 - .../101_PW_upf100_Al_pseudopots/INPUT | 26 + .../integrate/101_PW_upf100_Al_pseudopots/KPT | 4 + .../101_PW_upf100_Al_pseudopots/STRU | 14 + .../integrate/101_PW_upf100_Al_pseudopots/jd | 1 + .../101_PW_upf100_Al_pseudopots/result.ref | 3 + tests/integrate/CASES | 1 + tests/integrate/tools/PP_ORB/Al.pbe-rrkj.UPF | 2054 +++++++++++++++++ 8 files changed, 2103 insertions(+), 8 deletions(-) create mode 100644 tests/integrate/101_PW_upf100_Al_pseudopots/INPUT create mode 100644 tests/integrate/101_PW_upf100_Al_pseudopots/KPT create mode 100644 tests/integrate/101_PW_upf100_Al_pseudopots/STRU create mode 100644 tests/integrate/101_PW_upf100_Al_pseudopots/jd create mode 100644 tests/integrate/101_PW_upf100_Al_pseudopots/result.ref create mode 100644 tests/integrate/tools/PP_ORB/Al.pbe-rrkj.UPF diff --git a/source/module_cell/read_pp_upf100.cpp b/source/module_cell/read_pp_upf100.cpp index 7354f8c520..d488188a6c 100644 --- a/source/module_cell/read_pp_upf100.cpp +++ b/source/module_cell/read_pp_upf100.cpp @@ -307,14 +307,6 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs) for (ir=0;ir> this->beta(i, ir);// nl_3 - - // --------- FOR TEST --------- - // mohan test bug - if(i>2) - { - beta(i,ir) = 0.0; - } - // --------- FOR TEST --------- } ModuleBase::GlobalFunc::SCAN_END(ifs, ""); } diff --git a/tests/integrate/101_PW_upf100_Al_pseudopots/INPUT b/tests/integrate/101_PW_upf100_Al_pseudopots/INPUT new file mode 100644 index 0000000000..fa5ad20df2 --- /dev/null +++ b/tests/integrate/101_PW_upf100_Al_pseudopots/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +#nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +pseudo_type auto + +#Parameters (2.Iteration) +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type pw +latname fcc + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 diff --git a/tests/integrate/101_PW_upf100_Al_pseudopots/KPT b/tests/integrate/101_PW_upf100_Al_pseudopots/KPT new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ b/tests/integrate/101_PW_upf100_Al_pseudopots/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/101_PW_upf100_Al_pseudopots/STRU b/tests/integrate/101_PW_upf100_Al_pseudopots/STRU new file mode 100644 index 0000000000..f4b07083d1 --- /dev/null +++ b/tests/integrate/101_PW_upf100_Al_pseudopots/STRU @@ -0,0 +1,14 @@ +ATOMIC_SPECIES +Al 26.98 Al.pbe-rrkj.UPF + +LATTICE_CONSTANT +7.50 + + +ATOMIC_POSITIONS +Direct + +Al +0.0 +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/101_PW_upf100_Al_pseudopots/jd b/tests/integrate/101_PW_upf100_Al_pseudopots/jd new file mode 100644 index 0000000000..8bbe164222 --- /dev/null +++ b/tests/integrate/101_PW_upf100_Al_pseudopots/jd @@ -0,0 +1 @@ +test upf100 pseudopotential for Al with 3 electrons, symmetry=on diff --git a/tests/integrate/101_PW_upf100_Al_pseudopots/result.ref b/tests/integrate/101_PW_upf100_Al_pseudopots/result.ref new file mode 100644 index 0000000000..80ef248554 --- /dev/null +++ b/tests/integrate/101_PW_upf100_Al_pseudopots/result.ref @@ -0,0 +1,3 @@ +etotref -57.02190809994563 +etotperatomref -57.0219080999 +totaltimeref 0.34433 diff --git a/tests/integrate/CASES b/tests/integrate/CASES index 748b6c98b6..086a552e1c 100644 --- a/tests/integrate/CASES +++ b/tests/integrate/CASES @@ -2,6 +2,7 @@ 101_PW_15_pseudopots 101_PW_blps_pseudopots 101_PW_OU_pseudopots +101_PW_upf100_Al_pseudopots 101_PW_upf201_Al_pseudopots 101_PW_upf201_pseudopots 101_PW_VW_pseudopots diff --git a/tests/integrate/tools/PP_ORB/Al.pbe-rrkj.UPF b/tests/integrate/tools/PP_ORB/Al.pbe-rrkj.UPF new file mode 100644 index 0000000000..fcf290127c --- /dev/null +++ b/tests/integrate/tools/PP_ORB/Al.pbe-rrkj.UPF @@ -0,0 +1,2054 @@ + +Generated using Andrea Dal Corso code (rrkj3) +Author: Andrea Dal Corso Generation date: unknown +Info: Al PBE 3s2 3p1 RRKJ3 + 0 The Pseudo was generated with a Non-Relativistic Calculation + 2.70000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +3S 1 0 2.00 2.70000000000 0.00000000000 0.00000000000 +3S 1 0 0.00 2.70000000000 0.00000000000 0.00000000000 +3P 2 1 1.00 2.70000000000 0.00000000000 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2.64384670435E-09 1.88186005324E-09 + 1.33262207750E-09 9.38775133201E-10 6.57834734864E-10 4.58498499117E-10 + 3.17826164782E-10 2.19096871137E-10 1.50190046422E-10 1.02368815159E-10 + 6.93710548417E-11 4.67342204284E-11 3.12967476804E-11 2.08320381945E-11 + 1.37813873459E-11 9.06029706775E-12 5.91887806549E-12 3.84186761531E-12 + 2.47747639249E-12 1.58707853033E-12 1.00987211087E-12 6.38220264887E-13 + 4.00560797498E-13 2.49642275412E-13 1.54482633020E-13 9.49110096060E-14 + 5.78894011368E-14 3.50516961101E-14 2.10692769006E-14 1.25736509729E-14 + 7.45163271075E-15 4.38778367972E-15 2.56968087882E-15 1.49956810727E-15 + 8.74958013005E-16 5.06263112849E-16 2.90454749870E-16 1.65210652938E-16 + 9.31533286405E-17 5.20597428783E-17 2.88330540556E-17 1.58235912497E-17 + 8.60369783030E-18 4.63414821520E-18 2.47227877299E-18 1.30618546445E-18 + 6.83326599431E-19 3.53918368689E-19 1.81452694719E-19 9.20751710357E-20 + 4.62351938637E-20 2.29712743172E-20 1.12904156461E-20 5.48878647096E-21 + 2.63883575471E-21 1.25442578079E-21 5.89522023726E-22 2.73843410705E-22 + 1.25711602350E-22 5.70219006299E-23 2.55518623167E-23 1.13093609348E-23 + 4.94318760487E-24 2.13327726526E-24 9.08814226581E-25 3.82125203189E-25 + 1.58545118322E-25 6.48976936392E-26 2.62027032215E-26 1.04330980364E-26 + 4.09580603646E-27 1.58500831206E-27 6.04498932927E-28 2.27162010939E-28 + 8.40920492763E-29 3.06587652347E-29 1.10061344352E-29 3.88950040925E-30 + 1.35278436555E-30 4.62950340018E-31 1.55849376335E-31 5.15979805981E-32 + 1.67960760304E-32 5.37426789570E-33 1.68987400489E-33 5.22033473506E-34 + 1.58392690789E-34 4.71896407779E-35 1.38010828359E-35 3.96107446851E-36 + 1.11537977390E-36 3.08047103343E-37 8.34197533627E-38 + From a0f0cbdb29afe1732f028f35a35aa28088fdcc94 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Wed, 29 Jun 2022 15:52:50 +0800 Subject: [PATCH 14/70] mgga : implement the calculation of tau in LCAO basis --- source/module_elecstate/elecstate_lcao.cpp | 7 + source/module_gint/CMakeLists.txt | 1 + source/module_gint/gint.cpp | 6 + source/module_gint/gint.h | 24 ++++ source/module_gint/gint_tau.cpp | 142 +++++++++++++++++++++ source/module_gint/gint_tools.h | 3 +- 6 files changed, 182 insertions(+), 1 deletion(-) create mode 100644 source/module_gint/gint_tau.cpp diff --git a/source/module_elecstate/elecstate_lcao.cpp b/source/module_elecstate/elecstate_lcao.cpp index 168722553e..c635312e64 100644 --- a/source/module_elecstate/elecstate_lcao.cpp +++ b/source/module_elecstate/elecstate_lcao.cpp @@ -73,6 +73,13 @@ void ElecStateLCAO::psiToRho(const psi::Psi>& psi) Gint_inout inout(this->loc->DM_R, this->charge, Gint_Tools::job_type::rho); this->uhm->GK.cal_gint(&inout); + if (XC_Functional::get_func_type() == 3) + { + ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[0], this->charge->nrxx); + Gint_inout inout1(this->loc->DM_R, this->charge, Gint_Tools::job_type::tau); + this->uhm->GK.cal_gint(&inout1); + } + this->charge->renormalize_rho(); ModuleBase::timer::tick("ElecStateLCAO", "psiToRho"); diff --git a/source/module_gint/CMakeLists.txt b/source/module_gint/CMakeLists.txt index 7bffa7c4e5..16bbc47c27 100644 --- a/source/module_gint/CMakeLists.txt +++ b/source/module_gint/CMakeLists.txt @@ -6,6 +6,7 @@ list(APPEND objects gint_gamma_vl.cpp gint_fvl.cpp gint_rho.cpp + gint_tau.cpp gint_vl.cpp gint_k_env.cpp gint_k_sparse.cpp diff --git a/source/module_gint/gint.cpp b/source/module_gint/gint.cpp index 114c73ef5b..b14eaab04c 100644 --- a/source/module_gint/gint.cpp +++ b/source/module_gint/gint.cpp @@ -101,6 +101,12 @@ void Gint::cal_gint(Gint_inout *inout) this->gint_kernel_rho(na_grid, grid_index, delta_r, vindex, LD_pool, inout); delete[] vindex; } + else if(inout->job == Gint_Tools::job_type::tau) + { + int* vindex = Gint_Tools::get_vindex(GlobalC::GridT.start_ind[grid_index], ncyz); + this->gint_kernel_tau(na_grid, grid_index, delta_r, vindex, LD_pool, inout); + delete[] vindex; + } else if(inout->job == Gint_Tools::job_type::force) { double* vldr3 = Gint_Tools::get_vldr3(inout->vl, GlobalC::GridT.start_ind[grid_index], ncyz, dv); diff --git a/source/module_gint/gint.h b/source/module_gint/gint.h index 528ae81cfc..42125c5427 100644 --- a/source/module_gint/gint.h +++ b/source/module_gint/gint.h @@ -130,6 +130,30 @@ class Gint double** psir_DMR, double* rho); + //------------------------------------------------------ + // in gint_k_rho.cpp + //------------------------------------------------------ + // calculate the charge density via grid integrals + void gint_kernel_tau( + const int na_grid, + const int grid_index, + const double delta_r, + int* vindex, + const int LD_pool, + Gint_inout *inout); + + void cal_meshball_tau( + const int na_grid, + int* block_index, + int* vindex, + double** dpsix, + double** dpsiy, + double** dpsiz, + double** dpsix_dm, + double** dpsiy_dm, + double** dpsiz_dm, + double* rho); + // dimension: [GlobalC::LNNR.nnrg] // save the < phi_0i | V | phi_Rj > in sparse H matrix. bool pvpR_alloc_flag = false; diff --git a/source/module_gint/gint_tau.cpp b/source/module_gint/gint_tau.cpp new file mode 100644 index 0000000000..71caecd656 --- /dev/null +++ b/source/module_gint/gint_tau.cpp @@ -0,0 +1,142 @@ +#include "../module_base/global_function.h" +#include "../module_base/global_variable.h" +#include "gint_k.h" +#include "../module_orbital/ORB_read.h" +#include "grid_technique.h" +#include "../module_base/ylm.h" +#include "../src_pw/global.h" +#include "../module_base/blas_connector.h" +#include "../module_base/timer.h" +#include "../src_lcao/global_fp.h" // mohan add 2021-01-30 +#include "gint_tools.h" + +void Gint::gint_kernel_tau( + const int na_grid, + const int grid_index, + const double delta_r, + int* vindex, + const int LD_pool, + Gint_inout *inout) +{ + //prepare block information + int * block_iw, * block_index, * block_size; + bool** cal_flag; + Gint_Tools::get_block_info(na_grid, grid_index, block_iw, block_index, block_size, cal_flag); + + //evaluate psi and dpsi on grids + Gint_Tools::Array_Pool psir_ylm(GlobalC::bigpw->bxyz, LD_pool); + Gint_Tools::Array_Pool dpsir_ylm_x(GlobalC::bigpw->bxyz, LD_pool); + Gint_Tools::Array_Pool dpsir_ylm_y(GlobalC::bigpw->bxyz, LD_pool); + Gint_Tools::Array_Pool dpsir_ylm_z(GlobalC::bigpw->bxyz, LD_pool); + + Gint_Tools::cal_dpsir_ylm( + na_grid, grid_index, delta_r, + block_index, block_size, + cal_flag, + psir_ylm.ptr_2D, + dpsir_ylm_x.ptr_2D, + dpsir_ylm_y.ptr_2D, + dpsir_ylm_z.ptr_2D + ); + + for(int is=0; is dpsix_DM(GlobalC::bigpw->bxyz, LD_pool); + Gint_Tools::Array_Pool dpsiy_DM(GlobalC::bigpw->bxyz, LD_pool); + Gint_Tools::Array_Pool dpsiz_DM(GlobalC::bigpw->bxyz, LD_pool); + ModuleBase::GlobalFunc::ZEROS(dpsix_DM.ptr_1D, GlobalC::bigpw->bxyz*LD_pool); + ModuleBase::GlobalFunc::ZEROS(dpsiy_DM.ptr_1D, GlobalC::bigpw->bxyz*LD_pool); + ModuleBase::GlobalFunc::ZEROS(dpsiz_DM.ptr_1D, GlobalC::bigpw->bxyz*LD_pool); + if(GlobalV::GAMMA_ONLY_LOCAL) + { + Gint_Tools::mult_psi_DM( + na_grid, LD_pool, + block_iw, block_size, + block_index, cal_flag, + dpsir_ylm_x.ptr_2D, + dpsix_DM.ptr_2D, + inout->DM[is], 1); + Gint_Tools::mult_psi_DM( + na_grid, LD_pool, + block_iw, block_size, + block_index, cal_flag, + dpsir_ylm_y.ptr_2D, + dpsiy_DM.ptr_2D, + inout->DM[is], 1); + Gint_Tools::mult_psi_DM( + na_grid, LD_pool, + block_iw, block_size, + block_index, cal_flag, + dpsir_ylm_z.ptr_2D, + dpsiz_DM.ptr_2D, + inout->DM[is], 1); + } + else + { + //calculating g_mu(r) = sum_nu rho_mu,nu psi_nu(r) + Gint_Tools::mult_psi_DMR( + grid_index, na_grid, + block_index, block_size, + cal_flag, GlobalC::GridT, + dpsir_ylm_x.ptr_2D, + dpsix_DM.ptr_2D, + inout->DM_R[is], 1); + Gint_Tools::mult_psi_DMR( + grid_index, na_grid, + block_index, block_size, + cal_flag, GlobalC::GridT, + dpsir_ylm_y.ptr_2D, + dpsiy_DM.ptr_2D, + inout->DM_R[is], 1); + Gint_Tools::mult_psi_DMR( + grid_index, na_grid, + block_index, block_size, + cal_flag, GlobalC::GridT, + dpsir_ylm_z.ptr_2D, + dpsiz_DM.ptr_2D, + inout->DM_R[is], 1); + } + + //do sum_mu g_mu(r)psi_mu(r) to get electron density on grid + this->cal_meshball_tau( + na_grid, block_index, + vindex, + dpsir_ylm_x.ptr_2D, dpsir_ylm_y.ptr_2D, dpsir_ylm_z.ptr_2D, + dpsix_DM.ptr_2D, dpsiy_DM.ptr_2D, dpsiz_DM.ptr_2D, + inout->chr->kin_r[is]); + } + delete[] block_iw; + delete[] block_index; + delete[] block_size; + for(int ib=0; ibbxyz; ++ib) + { + delete[] cal_flag[ib]; + } + delete[] cal_flag; +} + +void Gint::cal_meshball_tau( + const int na_grid, + int* block_index, + int* vindex, + double** dpsix, + double** dpsiy, + double** dpsiz, + double** dpsix_dm, + double** dpsiy_dm, + double** dpsiz_dm, + double* rho) +{ + const int inc = 1; + // sum over mu to get density on grid + for(int ib=0; ibbxyz; ++ib) + { + double rx=ddot_(&block_index[na_grid], dpsix[ib], &inc, dpsix_dm[ib], &inc); + double ry=ddot_(&block_index[na_grid], dpsiy[ib], &inc, dpsiy_dm[ib], &inc); + double rz=ddot_(&block_index[na_grid], dpsiz[ib], &inc, dpsiz_dm[ib], &inc); + const int grid = vindex[ib]; + rho[ grid ] += (rx + ry + rz) / 2.0; + } +} + + diff --git a/source/module_gint/gint_tools.h b/source/module_gint/gint_tools.h index e929ddb85f..89381c18e3 100644 --- a/source/module_gint/gint_tools.h +++ b/source/module_gint/gint_tools.h @@ -10,7 +10,8 @@ namespace Gint_Tools { - enum class job_type{vlocal, rho, force}; + enum class job_type{vlocal, rho, force, tau}; + //Hamiltonian, electron density, force, kinetic energy density } //the class used to pass input/output variables From 702eb0eb1e776590c7bce929f63cb0719655b6e3 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Wed, 29 Jun 2022 16:17:39 +0800 Subject: [PATCH 15/70] mgga : calculates tau in LCAO --- source/module_elecstate/elecstate_lcao.cpp | 10 ++++++++++ source/module_esolver/esolver_ks_lcao_elec.cpp | 18 ++++++++++++++++++ source/src_lcao/local_orbital_charge.cpp | 18 ++++++++++++++++++ 3 files changed, 46 insertions(+) diff --git a/source/module_elecstate/elecstate_lcao.cpp b/source/module_elecstate/elecstate_lcao.cpp index c635312e64..3d6aa0bec1 100644 --- a/source/module_elecstate/elecstate_lcao.cpp +++ b/source/module_elecstate/elecstate_lcao.cpp @@ -3,6 +3,7 @@ #include "cal_dm.h" #include "module_base/timer.h" #include "module_gint/grid_technique.h" +#include "module_xc/xc_functional.h" namespace elecstate { @@ -130,6 +131,15 @@ void ElecStateLCAO::psiToRho(const psi::Psi& psi) ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!"); Gint_inout inout(this->loc->DM, this->charge,Gint_Tools::job_type::rho); this->uhm->GG.cal_gint(&inout); + if (XC_Functional::get_func_type() == 3) + { + for (int is = 0; is < GlobalV::NSPIN; is++) + { + ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[0], this->charge->nrxx); + } + Gint_inout inout1(this->loc->DM, this->charge, Gint_Tools::job_type::tau); + this->uhm->GG.cal_gint(&inout1); + } this->charge->renormalize_rho(); diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index 6dc31f6624..9fae679fc7 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -156,11 +156,29 @@ namespace ModuleESolver { Gint_inout inout(this->LOC.DM, (Charge*)(&GlobalC::CHR), Gint_Tools::job_type::rho); this->UHM.GG.cal_gint(&inout); + if (XC_Functional::get_func_type() == 3) + { + for(int is=0; isnrxx); + } + Gint_inout inout1(this->LOC.DM, (Charge*)(&GlobalC::CHR), Gint_Tools::job_type::tau); + this->UHM.GG.cal_gint(&inout1); + } } else { Gint_inout inout(this->LOC.DM_R, (Charge*)(&GlobalC::CHR), Gint_Tools::job_type::rho); this->UHM.GK.cal_gint(&inout); + if (XC_Functional::get_func_type() == 3) + { + for(int is=0; isnrxx); + } + Gint_inout inout1(this->LOC.DM_R, (Charge*)(&GlobalC::CHR), Gint_Tools::job_type::tau); + this->UHM.GK.cal_gint(&inout1); + } } // renormalize the charge density diff --git a/source/src_lcao/local_orbital_charge.cpp b/source/src_lcao/local_orbital_charge.cpp index c5cc74c30a..674a44084e 100644 --- a/source/src_lcao/local_orbital_charge.cpp +++ b/source/src_lcao/local_orbital_charge.cpp @@ -168,12 +168,30 @@ void Local_Orbital_Charge::sum_bands(LCAO_Hamilt &uhm) { Gint_inout inout(this->DM, (Charge*)(&GlobalC::CHR), Gint_Tools::job_type::rho); uhm.GG.cal_gint(&inout); + if (XC_Functional::get_func_type() == 3) + { + for(int is=0; isnrxx); + } + Gint_inout inout1(this->DM, (Charge*)(&GlobalC::CHR), Gint_Tools::job_type::tau); + uhm.GG.cal_gint(&inout1); + } } else { ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!"); Gint_inout inout(this->DM_R, (Charge*)(&GlobalC::CHR), Gint_Tools::job_type::rho); uhm.GK.cal_gint(&inout); + if (XC_Functional::get_func_type() == 3) + { + for(int is=0; isnrxx); + } + Gint_inout inout1(this->DM_R, (Charge*)(&GlobalC::CHR), Gint_Tools::job_type::tau); + uhm.GK.cal_gint(&inout1); + } } time_t end = time(NULL); From 35d35fe14eda1638728680bb404d0bc244a81dd4 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Thu, 30 Jun 2022 13:45:59 +0800 Subject: [PATCH 16/70] mgga lcao : vtau contribution to hamiltonian preliminary work, result not correct yet --- source/Makefile.Objects | 1 + source/module_elecstate/test/CMakeLists.txt | 2 +- source/module_gint/gint.cpp | 29 ++++++- source/module_gint/gint.h | 9 ++ source/module_gint/gint_gamma_vl.cpp | 2 +- source/module_gint/gint_tools.h | 31 ++++++- source/module_gint/gint_vl.cpp | 92 +++++++++++++++++++++ source/module_hamilt/hamilt_lcao.cpp | 41 +++++++-- source/module_xc/xc_functional.cpp | 2 +- source/src_lcao/ELEC_evolve.cpp | 33 +++++++- source/src_lcao/LCAO_hamilt.cpp | 14 +++- source/src_pw/potential.cpp | 6 ++ source/src_pw/potential.h | 3 +- 13 files changed, 242 insertions(+), 23 deletions(-) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index ddefc3bf41..53905abbb5 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -122,6 +122,7 @@ gint_k_pvpr.o\ gint_k_sparse.o\ gint_rho.o\ gint_vl.o\ +gint_tau.cpp gint.o\ ORB_control.o\ ORB_read.o\ diff --git a/source/module_elecstate/test/CMakeLists.txt b/source/module_elecstate/test/CMakeLists.txt index 7da0a28640..815f557e19 100644 --- a/source/module_elecstate/test/CMakeLists.txt +++ b/source/module_elecstate/test/CMakeLists.txt @@ -24,7 +24,7 @@ AddTest( ../../src_lcao/local_orbital_wfc.cpp ../../module_gint/grid_technique.cpp ../../module_gint/grid_meshball.cpp ../../module_gint/grid_bigcell.cpp ../../module_gint/grid_meshcell.cpp ../../module_gint/grid_meshk.cpp - ../../module_gint/gint_tools.cpp ../../module_gint/gint_k_pvpr.cpp + ../../module_gint/gint_tools.cpp ../../module_gint/gint_k_pvpr.cpp ../../module_gint/gint_tau.cpp ../../src_lcao/dm_2d.cpp ../../src_lcao/LCAO_matrix.cpp ../../src_lcao/record_adj.cpp ../../src_lcao/LCAO_nnr.cpp ../../module_gint/gint.cpp ../../module_gint/gint_gamma.cpp diff --git a/source/module_gint/gint.cpp b/source/module_gint/gint.cpp index b14eaab04c..3a48545936 100644 --- a/source/module_gint/gint.cpp +++ b/source/module_gint/gint.cpp @@ -38,7 +38,7 @@ void Gint::cal_gint(Gint_inout *inout) // it's a uniform grid to save orbital values, so the delta_r is a constant. const double delta_r = GlobalC::ORB.dr_uniform; - if(inout->job==Gint_Tools::job_type::vlocal && !GlobalV::GAMMA_ONLY_LOCAL) + if((inout->job==Gint_Tools::job_type::vlocal || inout->job==Gint_Tools::job_type::vlocal_meta) && !GlobalV::GAMMA_ONLY_LOCAL) { if(!pvpR_alloc_flag) { @@ -53,7 +53,7 @@ void Gint::cal_gint(Gint_inout *inout) //perpare auxiliary arrays to store thread-specific values #ifdef _OPENMP double* pvpR_thread; - if(inout->job==Gint_Tools::job_type::vlocal) + if(inout->job==Gint_Tools::job_type::vlocal || inout->job==Gint_Tools::job_type::vlocal_meta) { if(!GlobalV::GAMMA_ONLY_LOCAL) { @@ -110,7 +110,6 @@ void Gint::cal_gint(Gint_inout *inout) else if(inout->job == Gint_Tools::job_type::force) { double* vldr3 = Gint_Tools::get_vldr3(inout->vl, GlobalC::GridT.start_ind[grid_index], ncyz, dv); - //double* vldr3 = Gint_Tools::get_vldr3(inout->vl, ncyz, ibx, jby, kbz, dv); double** DM_in; if(GlobalV::GAMMA_ONLY_LOCAL) DM_in = inout->DM[GlobalV::CURRENT_SPIN]; if(!GlobalV::GAMMA_ONLY_LOCAL) DM_in = inout->DM_R; @@ -128,7 +127,6 @@ void Gint::cal_gint(Gint_inout *inout) else if(inout->job==Gint_Tools::job_type::vlocal) { double* vldr3 = Gint_Tools::get_vldr3(inout->vl, GlobalC::GridT.start_ind[grid_index], ncyz, dv); - //double* vldr3 = Gint_Tools::get_vldr3(inout->vl, ncyz, ibx, jby, kbz, dv); #ifdef _OPENMP if((GlobalV::GAMMA_ONLY_LOCAL && lgd>0) || !GlobalV::GAMMA_ONLY_LOCAL) { @@ -148,6 +146,29 @@ void Gint::cal_gint(Gint_inout *inout) #endif delete[] vldr3; } + else if(inout->job==Gint_Tools::job_type::vlocal_meta) + { + double* vldr3 = Gint_Tools::get_vldr3(inout->vl, GlobalC::GridT.start_ind[grid_index], ncyz, dv); + double* vkdr3 = Gint_Tools::get_vldr3(inout->vofk, GlobalC::GridT.start_ind[grid_index], ncyz, dv); + #ifdef _OPENMP + if((GlobalV::GAMMA_ONLY_LOCAL && lgd>0) || !GlobalV::GAMMA_ONLY_LOCAL) + { + this->gint_kernel_vlocal_meta(na_grid, grid_index, delta_r, vldr3, vkdr3, LD_pool, + pvpR_thread); + } + #else + if(GlobalV::GAMMA_ONLY_LOCAL && lgd>0) + { + this->gint_kernel_vlocal(na_grid, grid_index, delta_r, vldr3, vkdr3, LD_pool, pvpR_grid); + } + if(!GlobalV::GAMMA_ONLY_LOCAL) + { + this->gint_kernel_vlocal(na_grid, grid_index, delta_r, vldr3, vkdr3, LD_pool, + this->pvpR_reduced[inout->ispin]); + } + #endif + delete[] vldr3; + } } // int grid_index #ifdef _OPENMP diff --git a/source/module_gint/gint.h b/source/module_gint/gint.h index 42125c5427..4d6f1d8e73 100644 --- a/source/module_gint/gint.h +++ b/source/module_gint/gint.h @@ -71,6 +71,15 @@ class Gint double** psir_vlbr3, double* pvpR); + void gint_kernel_vlocal_meta( + const int na_grid, + const int grid_index, + const double delta_r, + double* vldr3, + double* vkdr3, + const int LD_pool, + double* pvpR_reduced); + //------------------------------------------------------ // in gint_fvl.cpp //------------------------------------------------------ diff --git a/source/module_gint/gint_gamma_vl.cpp b/source/module_gint/gint_gamma_vl.cpp index d9779e7685..5a28ad5a7e 100644 --- a/source/module_gint/gint_gamma_vl.cpp +++ b/source/module_gint/gint_gamma_vl.cpp @@ -32,7 +32,7 @@ void Gint_Gamma::cal_vlocal(Gint_inout *inout) const int max_size = GlobalC::GridT.max_atom; const int lgd = GlobalC::GridT.lgd; - if(inout->job==Gint_Tools::job_type::vlocal) + if(inout->job==Gint_Tools::job_type::vlocal || inout->job==Gint_Tools::job_type::vlocal_meta) { if (max_size >0 && lgd > 0) { diff --git a/source/module_gint/gint_tools.h b/source/module_gint/gint_tools.h index 89381c18e3..2863ad5dee 100644 --- a/source/module_gint/gint_tools.h +++ b/source/module_gint/gint_tools.h @@ -10,8 +10,8 @@ namespace Gint_Tools { - enum class job_type{vlocal, rho, force, tau}; - //Hamiltonian, electron density, force, kinetic energy density + enum class job_type{vlocal, rho, force, tau, vlocal_meta}; + //Hamiltonian, electron density, force, kinetic energy density, Hamiltonian for mGGA } //the class used to pass input/output variables @@ -23,6 +23,7 @@ class Gint_inout double** DM_R; double*** DM; double* vl; + double* vofk; bool isforce; bool isstress; int ispin; @@ -69,6 +70,18 @@ class Gint_inout job = job_in; } + // mGGA vlocal, multi-k + Gint_inout(double* vl_in, + double* vofk_in, + int ispin_in, + Gint_Tools::job_type job_in) + { + vl = vl_in; + vofk = vofk_in; + ispin = ispin_in; + job = job_in; + } + // electron density, gamma point Gint_inout(double ***DM_in, Charge* chr_in, Gint_Tools::job_type job_in) { @@ -102,8 +115,20 @@ class Gint_inout lm = lm_in; job = job_in; } -}; + // mGGA vlocal, gamma point + Gint_inout(double* vl_in, + double* vofk_in, + LCAO_Matrix *lm_in, + Gint_Tools::job_type job_in) + { + vl = vl_in; + vofk = vofk_in; + lm = lm_in; + job = job_in; + } +}; + namespace Gint_Tools { template diff --git a/source/module_gint/gint_vl.cpp b/source/module_gint/gint_vl.cpp index f5774ce0bd..07ed31665d 100644 --- a/source/module_gint/gint_vl.cpp +++ b/source/module_gint/gint_vl.cpp @@ -68,6 +68,98 @@ void Gint::gint_kernel_vlocal( return; } +void Gint::gint_kernel_vlocal_meta( + const int na_grid, + const int grid_index, + const double delta_r, + double* vldr3, + double* vkdr3, + const int LD_pool, + double* pvpR_in) +{ + //prepare block information + int * block_iw, * block_index, * block_size; + bool** cal_flag; + Gint_Tools::get_block_info(na_grid, grid_index, block_iw, block_index, block_size, cal_flag); +GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + //evaluate psi and dpsi on grids + Gint_Tools::Array_Pool psir_ylm(GlobalC::bigpw->bxyz, LD_pool); + Gint_Tools::Array_Pool dpsir_ylm_x(GlobalC::bigpw->bxyz, LD_pool); + Gint_Tools::Array_Pool dpsir_ylm_y(GlobalC::bigpw->bxyz, LD_pool); + Gint_Tools::Array_Pool dpsir_ylm_z(GlobalC::bigpw->bxyz, LD_pool); +GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + Gint_Tools::cal_dpsir_ylm( + na_grid, grid_index, delta_r, + block_index, block_size, + cal_flag, + psir_ylm.ptr_2D, + dpsir_ylm_x.ptr_2D, + dpsir_ylm_y.ptr_2D, + dpsir_ylm_z.ptr_2D + ); + + //calculating f_mu(r) = v(r)*psi_mu(r)*dv + const Gint_Tools::Array_Pool psir_vlbr3 = Gint_Tools::get_psir_vlbr3( + na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D); +GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + //calculating df_mu(r) = 1/2 vofk(r) * dpsi_mu(r) * dv + for(int ib=0;ibbxyz;ib++) + { + vkdr3[ib] = vkdr3[ib] / 2.0; + } +GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + const Gint_Tools::Array_Pool dpsix_vlbr3 = Gint_Tools::get_psir_vlbr3( + na_grid, LD_pool, block_index, cal_flag, vkdr3, dpsir_ylm_x.ptr_2D); + const Gint_Tools::Array_Pool dpsiy_vlbr3 = Gint_Tools::get_psir_vlbr3( + na_grid, LD_pool, block_index, cal_flag, vkdr3, dpsir_ylm_y.ptr_2D); + const Gint_Tools::Array_Pool dpsiz_vlbr3 = Gint_Tools::get_psir_vlbr3( + na_grid, LD_pool, block_index, cal_flag, vkdr3, dpsir_ylm_z.ptr_2D); +GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + if(GlobalV::GAMMA_ONLY_LOCAL) + { + this->cal_meshball_vlocal_gamma( + na_grid, LD_pool, block_iw, block_size, block_index, cal_flag, + psir_ylm.ptr_2D, psir_vlbr3.ptr_2D, pvpR_in); + this->cal_meshball_vlocal_gamma( + na_grid, LD_pool, block_iw, block_size, block_index, cal_flag, + dpsir_ylm_x.ptr_2D, dpsix_vlbr3.ptr_2D, pvpR_in); + this->cal_meshball_vlocal_gamma( + na_grid, LD_pool, block_iw, block_size, block_index, cal_flag, + dpsir_ylm_y.ptr_2D, dpsiy_vlbr3.ptr_2D, pvpR_in); + this->cal_meshball_vlocal_gamma( + na_grid, LD_pool, block_iw, block_size, block_index, cal_flag, + dpsir_ylm_z.ptr_2D, dpsiz_vlbr3.ptr_2D, pvpR_in); + } + else + { + this->cal_meshball_vlocal_k( + na_grid, LD_pool, grid_index, block_size, block_index, block_iw, cal_flag, + psir_ylm.ptr_2D, psir_vlbr3.ptr_2D, pvpR_in); +GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + this->cal_meshball_vlocal_k( + na_grid, LD_pool, grid_index, block_size, block_index, block_iw, cal_flag, + dpsir_ylm_x.ptr_2D, dpsix_vlbr3.ptr_2D, pvpR_in); + this->cal_meshball_vlocal_k( + na_grid, LD_pool, grid_index, block_size, block_index, block_iw, cal_flag, + dpsir_ylm_y.ptr_2D, dpsiy_vlbr3.ptr_2D, pvpR_in); + this->cal_meshball_vlocal_k( + na_grid, LD_pool, grid_index, block_size, block_index, block_iw, cal_flag, + dpsir_ylm_z.ptr_2D, dpsiz_vlbr3.ptr_2D, pvpR_in); + } +GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + //release memories + delete[] block_iw; + delete[] block_index; + delete[] block_size; + for(int ib=0; ibbxyz; ++ib) + { + delete[] cal_flag[ib]; + } + delete[] cal_flag; + + return; +} + void Gint::cal_meshball_vlocal_gamma( const int na_grid, // how many atoms on this (i,j,k) grid const int LD_pool, diff --git a/source/module_hamilt/hamilt_lcao.cpp b/source/module_hamilt/hamilt_lcao.cpp index ef86b4929f..2cc617b965 100644 --- a/source/module_hamilt/hamilt_lcao.cpp +++ b/source/module_hamilt/hamilt_lcao.cpp @@ -10,6 +10,7 @@ #include "module_deepks/LCAO_deepks.h" #endif #include "module_hsolver/hsolver_lcao.h" +#include "module_xc/xc_functional.h" namespace hamilt { @@ -72,6 +73,10 @@ template <> void HamiltLCAO::updateHk(const int ik) for (int ir = 0; ir < GlobalC::rhopw->nrxx; ir++) { GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(GlobalV::CURRENT_SPIN, ir); + if(XC_Functional::get_func_type()==3) + { + GlobalC::pot.vofk_eff1[ir] = GlobalC::pot.vofk(GlobalV::CURRENT_SPIN, ir); + } } if (!this->uhm->init_s) @@ -151,6 +156,10 @@ template <> void HamiltLCAO>::updateHk(const int ik) for (int ir = 0; ir < GlobalC::rhopw->nrxx; ir++) { GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(GlobalV::CURRENT_SPIN, ir); + if(XC_Functional::get_func_type()==3) + { + GlobalC::pot.vofk_eff1[ir] = GlobalC::pot.vofk(GlobalV::CURRENT_SPIN, ir); + } } //-------------------------------------------- @@ -170,9 +179,18 @@ template <> void HamiltLCAO>::updateHk(const int ik) // rememeber to delete the #include if (GlobalV::VL_IN_H) { - // vlocal = Vh[rho] + Vxc[rho] + Vl(pseudo) - Gint_inout inout(GlobalC::pot.vr_eff1, 0, Gint_Tools::job_type::vlocal); - this->uhm->GK.cal_gint(&inout); + if(XC_Functional::get_func_type()==3) + { + Gint_inout inout(GlobalC::pot.vr_eff1, GlobalC::pot.vofk_eff1, 0, Gint_Tools::job_type::vlocal_meta); + this->uhm->GK.cal_gint(&inout); + } + else + { + // vlocal = Vh[rho] + Vxc[rho] + Vl(pseudo) + Gint_inout inout(GlobalC::pot.vr_eff1, 0, Gint_Tools::job_type::vlocal); + this->uhm->GK.cal_gint(&inout); + } + // added by zhengdy-soc, for non-collinear case // integral 4 times, is there any method to simplify? if (GlobalV::NSPIN == 4) @@ -182,9 +200,22 @@ template <> void HamiltLCAO>::updateHk(const int ik) for (int ir = 0; ir < GlobalC::rhopw->nrxx; ir++) { GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(is, ir); + if(XC_Functional::get_func_type()==3) + { + GlobalC::pot.vofk_eff1[ir] = GlobalC::pot.vofk(is, ir); + } + } + + if(XC_Functional::get_func_type()==3) + { + Gint_inout inout(GlobalC::pot.vr_eff1, GlobalC::pot.vofk_eff1, is, Gint_Tools::job_type::vlocal_meta); + this->uhm->GK.cal_gint(&inout); + } + else + { + Gint_inout inout(GlobalC::pot.vr_eff1, is, Gint_Tools::job_type::vlocal); + this->uhm->GK.cal_gint(&inout); } - Gint_inout inout(GlobalC::pot.vr_eff1, is, Gint_Tools::job_type::vlocal); - this->uhm->GK.cal_gint(&inout); } } } diff --git a/source/module_xc/xc_functional.cpp b/source/module_xc/xc_functional.cpp index 16e939ea7b..de817ad1fe 100644 --- a/source/module_xc/xc_functional.cpp +++ b/source/module_xc/xc_functional.cpp @@ -145,7 +145,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in) if(func_type == 3 && GlobalV::BASIS_TYPE != "pw") { - ModuleBase::WARNING_QUIT("set_xc_type","mGGA not realized for LCAO yet"); + //ModuleBase::WARNING_QUIT("set_xc_type","mGGA not realized for LCAO yet"); } if(func_type == 4 && GlobalV::BASIS_TYPE == "pw") { diff --git a/source/src_lcao/ELEC_evolve.cpp b/source/src_lcao/ELEC_evolve.cpp index 1cd717c70a..05a1638e0f 100644 --- a/source/src_lcao/ELEC_evolve.cpp +++ b/source/src_lcao/ELEC_evolve.cpp @@ -54,6 +54,10 @@ void ELEC_evolve::evolve_psi( for (int ir = 0; ir < GlobalC::rhopw->nrxx; ir++) { GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(GlobalV::CURRENT_SPIN, ir); + if(XC_Functional::get_func_type()==3) + { + GlobalC::pot.vofk_eff1[ir] = GlobalC::pot.vofk(GlobalV::CURRENT_SPIN, ir); + } } //-------------------------------------------- @@ -69,8 +73,16 @@ void ELEC_evolve::evolve_psi( uhm.GK.reset_spin(GlobalV::CURRENT_SPIN); // vlocal = Vh[rho] + Vxc[rho] + Vl(pseudo) - Gint_inout inout(GlobalC::pot.vr_eff1, 0, Gint_Tools::job_type::vlocal); - uhm.GK.cal_gint(&inout); + if(XC_Functional::get_func_type()==3) + { + Gint_inout inout(GlobalC::pot.vr_eff1, GlobalC::pot.vofk_eff1, 0, Gint_Tools::job_type::vlocal_meta); + uhm.GK.cal_gint(&inout); + } + else + { + Gint_inout inout(GlobalC::pot.vr_eff1, 0, Gint_Tools::job_type::vlocal); + uhm.GK.cal_gint(&inout); + } // added by zhengdy-soc, for non-collinear case // integral 4 times, is there any method to simplify? if (GlobalV::NSPIN == 4) @@ -80,9 +92,22 @@ void ELEC_evolve::evolve_psi( for (int ir = 0; ir < GlobalC::rhopw->nrxx; ir++) { GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(is, ir); + if(XC_Functional::get_func_type()==3) + { + GlobalC::pot.vofk_eff1[ir] = GlobalC::pot.vofk(is, ir); + } + } + + if(XC_Functional::get_func_type()==3) + { + Gint_inout inout(GlobalC::pot.vr_eff1, GlobalC::pot.vofk_eff1, is, Gint_Tools::job_type::vlocal_meta); + uhm.GK.cal_gint(&inout); + } + else + { + Gint_inout inout(GlobalC::pot.vr_eff1, is, Gint_Tools::job_type::vlocal); + uhm.GK.cal_gint(&inout); } - Gint_inout inout(GlobalC::pot.vr_eff1, is, Gint_Tools::job_type::vlocal); - uhm.GK.cal_gint(&inout); } } } diff --git a/source/src_lcao/LCAO_hamilt.cpp b/source/src_lcao/LCAO_hamilt.cpp index b2855148f5..c3411e0877 100644 --- a/source/src_lcao/LCAO_hamilt.cpp +++ b/source/src_lcao/LCAO_hamilt.cpp @@ -82,9 +82,17 @@ void LCAO_Hamilt::calculate_Hgamma( const int &ik , vector d // calculate the 'Vl' matrix using gamma-algorithms. if(GlobalV::VL_IN_H) - { - Gint_inout inout(GlobalC::pot.vr_eff1, this->LM, Gint_Tools::job_type::vlocal); - this->GG.cal_vlocal(&inout); + { + if(XC_Functional::get_func_type()==3) + { + Gint_inout inout(GlobalC::pot.vr_eff1, GlobalC::pot.vofk_eff1, this->LM, Gint_Tools::job_type::vlocal_meta); + this->GG.cal_vlocal(&inout); + } + else + { + Gint_inout inout(GlobalC::pot.vr_eff1, this->LM, Gint_Tools::job_type::vlocal); + this->GG.cal_vlocal(&inout); + } #ifdef __MPI //liyuanbo 2022/2/23 // Peize Lin add 2016-12-03 diff --git a/source/src_pw/potential.cpp b/source/src_pw/potential.cpp index 265a6e5c72..e1bbfcc555 100644 --- a/source/src_pw/potential.cpp +++ b/source/src_pw/potential.cpp @@ -19,6 +19,7 @@ Potential::Potential() { vltot = nullptr; vr_eff1 = nullptr; + vofk_eff1 = nullptr; this->out_pot = 0; } @@ -26,6 +27,7 @@ Potential::~Potential() { delete[] vltot; delete[] vr_eff1; + delete[] vofk_eff1; #ifdef __CUDA cudaFree(d_vr_eff1); #endif @@ -50,6 +52,10 @@ void Potential::allocate(const int nrxx) { this->vofk.create(GlobalV::NSPIN, nrxx); ModuleBase::Memory::record("Potential", "vofk", GlobalV::NSPIN * nrxx, "double"); + delete[] this->vofk_eff1; + if(nrxx > 0) this->vofk_eff1 = new double[nrxx]; + else this->vofk_eff1 = nullptr; + ModuleBase::Memory::record("Potential", "vofk_eff1", nrxx, "double"); } delete[] this->vr_eff1; diff --git a/source/src_pw/potential.h b/source/src_pw/potential.h index b1c0bf6fcd..520e9676e1 100644 --- a/source/src_pw/potential.h +++ b/source/src_pw/potential.h @@ -39,7 +39,8 @@ class Potential ModuleBase::matrix vofk; //kinetic energy density, for meta-GGA; wenfei 2021-07-28 - double *vr_eff1; + double *vr_eff1; + double *vofk_eff1; #ifdef __CUDA double *d_vr_eff1; #endif From 6caa697550d53153da3e0386b57962b8bd46bb3a Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Thu, 30 Jun 2022 14:05:04 +0800 Subject: [PATCH 17/70] mgga in lcao : i think vtau has already been halved --- source/module_gint/gint.cpp | 4 ++-- source/module_gint/gint_vl.cpp | 19 +++++++------------ 2 files changed, 9 insertions(+), 14 deletions(-) diff --git a/source/module_gint/gint.cpp b/source/module_gint/gint.cpp index 3a48545936..77d2513482 100644 --- a/source/module_gint/gint.cpp +++ b/source/module_gint/gint.cpp @@ -159,11 +159,11 @@ void Gint::cal_gint(Gint_inout *inout) #else if(GlobalV::GAMMA_ONLY_LOCAL && lgd>0) { - this->gint_kernel_vlocal(na_grid, grid_index, delta_r, vldr3, vkdr3, LD_pool, pvpR_grid); + this->gint_kernel_vlocal_meta(na_grid, grid_index, delta_r, vldr3, vkdr3, LD_pool, pvpR_grid); } if(!GlobalV::GAMMA_ONLY_LOCAL) { - this->gint_kernel_vlocal(na_grid, grid_index, delta_r, vldr3, vkdr3, LD_pool, + this->gint_kernel_vlocal_meta(na_grid, grid_index, delta_r, vldr3, vkdr3, LD_pool, this->pvpR_reduced[inout->ispin]); } #endif diff --git a/source/module_gint/gint_vl.cpp b/source/module_gint/gint_vl.cpp index 07ed31665d..51e76cecab 100644 --- a/source/module_gint/gint_vl.cpp +++ b/source/module_gint/gint_vl.cpp @@ -81,13 +81,13 @@ void Gint::gint_kernel_vlocal_meta( int * block_iw, * block_index, * block_size; bool** cal_flag; Gint_Tools::get_block_info(na_grid, grid_index, block_iw, block_index, block_size, cal_flag); -GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + //evaluate psi and dpsi on grids Gint_Tools::Array_Pool psir_ylm(GlobalC::bigpw->bxyz, LD_pool); Gint_Tools::Array_Pool dpsir_ylm_x(GlobalC::bigpw->bxyz, LD_pool); Gint_Tools::Array_Pool dpsir_ylm_y(GlobalC::bigpw->bxyz, LD_pool); Gint_Tools::Array_Pool dpsir_ylm_z(GlobalC::bigpw->bxyz, LD_pool); -GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + Gint_Tools::cal_dpsir_ylm( na_grid, grid_index, delta_r, block_index, block_size, @@ -101,20 +101,16 @@ GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; //calculating f_mu(r) = v(r)*psi_mu(r)*dv const Gint_Tools::Array_Pool psir_vlbr3 = Gint_Tools::get_psir_vlbr3( na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D); -GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; - //calculating df_mu(r) = 1/2 vofk(r) * dpsi_mu(r) * dv - for(int ib=0;ibbxyz;ib++) - { - vkdr3[ib] = vkdr3[ib] / 2.0; - } -GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + + //calculating df_mu(r) = vofk(r) * dpsi_mu(r) * dv + const Gint_Tools::Array_Pool dpsix_vlbr3 = Gint_Tools::get_psir_vlbr3( na_grid, LD_pool, block_index, cal_flag, vkdr3, dpsir_ylm_x.ptr_2D); const Gint_Tools::Array_Pool dpsiy_vlbr3 = Gint_Tools::get_psir_vlbr3( na_grid, LD_pool, block_index, cal_flag, vkdr3, dpsir_ylm_y.ptr_2D); const Gint_Tools::Array_Pool dpsiz_vlbr3 = Gint_Tools::get_psir_vlbr3( na_grid, LD_pool, block_index, cal_flag, vkdr3, dpsir_ylm_z.ptr_2D); -GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + if(GlobalV::GAMMA_ONLY_LOCAL) { this->cal_meshball_vlocal_gamma( @@ -135,7 +131,6 @@ GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; this->cal_meshball_vlocal_k( na_grid, LD_pool, grid_index, block_size, block_index, block_iw, cal_flag, psir_ylm.ptr_2D, psir_vlbr3.ptr_2D, pvpR_in); -GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; this->cal_meshball_vlocal_k( na_grid, LD_pool, grid_index, block_size, block_index, block_iw, cal_flag, dpsir_ylm_x.ptr_2D, dpsix_vlbr3.ptr_2D, pvpR_in); @@ -146,7 +141,7 @@ GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; na_grid, LD_pool, grid_index, block_size, block_index, block_iw, cal_flag, dpsir_ylm_z.ptr_2D, dpsiz_vlbr3.ptr_2D, pvpR_in); } -GlobalV::ofs_running << __FILE__ << " " << __LINE__ << std::endl; + //release memories delete[] block_iw; delete[] block_index; From cee7f06441bee0c1ae03297c9ab3c31972e9266d Mon Sep 17 00:00:00 2001 From: dyzheng Date: Fri, 1 Jul 2022 09:01:58 +0800 Subject: [PATCH 18/70] Fix: 1. gcxc threshold refer to qe7.0, 2. multi projections force and stress in PW code --- .../module_xc/xc_functional_wrapper_gcxc.cpp | 5 +- source/src_pw/VNL_in_pw.h | 1 + source/src_pw/forces.cpp | 47 +++++++++---------- source/src_pw/potential.cpp | 7 +++ source/src_pw/stress_func_nl.cpp | 24 ++++++---- 5 files changed, 49 insertions(+), 35 deletions(-) diff --git a/source/module_xc/xc_functional_wrapper_gcxc.cpp b/source/module_xc/xc_functional_wrapper_gcxc.cpp index 0bb0b148f4..408fce531c 100644 --- a/source/module_xc/xc_functional_wrapper_gcxc.cpp +++ b/source/module_xc/xc_functional_wrapper_gcxc.cpp @@ -35,11 +35,12 @@ void XC_Functional::gcxc(const double &rho, const double &grho, double &sxc, // USE kinds // implicit none // real rho, grho, sx, sc, v1x, v2x, v1c, v2c; - double small = 1.e-10; + const double small = 1.e-6; + const double smallg = 1.e-10; double s,v1,v2; sxc = v1xc = v2xc = 0.0; - if (rho <= small) + if (rho <= small || grho < small) { return; } diff --git a/source/src_pw/VNL_in_pw.h b/source/src_pw/VNL_in_pw.h index fc8273aac9..4d2367c742 100644 --- a/source/src_pw/VNL_in_pw.h +++ b/source/src_pw/VNL_in_pw.h @@ -80,6 +80,7 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl ModuleBase::realArray tab_at; //(:,:,:), interpolation table for atomic wfc ModuleBase::realArray deeq; //(:,:,:,:), the integral of V_eff and Q_{nm} + bool multi_proj = false; #ifdef __CUDA double *d_deeq; #endif diff --git a/source/src_pw/forces.cpp b/source/src_pw/forces.cpp index 9ba64b8451..1e534345f4 100644 --- a/source/src_pw/forces.cpp +++ b/source/src_pw/forces.cpp @@ -792,31 +792,28 @@ void Forces::cal_force_nl(ModuleBase::matrix& forcenl, const psi::Psi GlobalC::ucell.atoms[it].lmax+1 ) //{zws add 20160110 - //{ - //std::cout << " \n multi-projector force calculation ... " << std::endl; - for (int ip=0; ip0.0) + { + GlobalC::ppcell.multi_proj = true; + } } } } diff --git a/source/src_pw/stress_func_nl.cpp b/source/src_pw/stress_func_nl.cpp index 3a78c08b98..c87cda9905 100644 --- a/source/src_pw/stress_func_nl.cpp +++ b/source/src_pw/stress_func_nl.cpp @@ -189,15 +189,23 @@ void Stress_Func::stress_nl(ModuleBase::matrix& sigma, const psi::Psidelta_rho1 = new double*[GlobalV::NSPIN]; - this->delta_rho2 = new double*[GlobalV::NSPIN]; - this->delta_rho = new double*[GlobalV::NSPIN]; - // for second-order extrapolation - this->delta_rho3 = new double*[GlobalV::NSPIN]; - - // PLEASE update the following lines, because - // the GlobalC::rhopw->nrxx may not be initialized yet - // since Charge_Extra is a member of LOOP_ions - // you can move the initialization of the following - // arrays to somewhere else - // mohan add 2021-03-30 - for(int is=0; isnrxx]; - delta_rho2[is] = new double[GlobalC::rhopw->nrxx]; - delta_rho[is] = new double[GlobalC::rhopw->nrxx]; - - // for second-order extrapolation - delta_rho3[is] = new double[GlobalC::rhopw->nrxx]; - - ModuleBase::GlobalFunc::ZEROS(delta_rho1[is], GlobalC::rhopw->nrxx); - ModuleBase::GlobalFunc::ZEROS(delta_rho2[is], GlobalC::rhopw->nrxx); - ModuleBase::GlobalFunc::ZEROS(delta_rho[is], GlobalC::rhopw->nrxx); - ModuleBase::GlobalFunc::ZEROS(delta_rho3[is], GlobalC::rhopw->nrxx); - } - - pos_old1 = nullptr; - pos_old2 = nullptr; - pos_now = nullptr; - pos_next = nullptr; - alpha = 0.0; - beta = 0.0; + if(GlobalC::pot.chg_extrap == "none") + { + pot_order = 0; + } + else if(GlobalC::pot.chg_extrap == "atomic") + { + pot_order = 1; + } + else if(GlobalC::pot.chg_extrap == "first-order") + { + pot_order = 2; + } + else if(GlobalC::pot.chg_extrap == "second-order") + { + pot_order = 3; + } + else + { + ModuleBase::WARNING_QUIT("Charge_Extra","charge extrapolation method is not available !"); + } + + if(pot_order > 1) + { + delta_rho1 = new double*[GlobalV::NSPIN]; + delta_rho2 = new double*[GlobalV::NSPIN]; + for(int is=0; isnrxx]; + delta_rho2[is] = new double[GlobalC::rhopw->nrxx]; + ModuleBase::GlobalFunc::ZEROS(delta_rho1[is], GlobalC::rhopw->nrxx); + ModuleBase::GlobalFunc::ZEROS(delta_rho2[is], GlobalC::rhopw->nrxx); + } + } + + // if(pot_order > 2) + // { + // delta_rho3 = new double*[GlobalV::NSPIN]; + // for(int is=0; isnrxx]; + // ModuleBase::GlobalFunc::ZEROS(delta_rho3[is], GlobalC::rhopw->nrxx); + // } + // } + + natom = GlobalC::ucell.nat; + + pos_old1 = new ModuleBase::Vector3[natom]; + pos_old2 = new ModuleBase::Vector3[natom]; + pos_now = new ModuleBase::Vector3[natom]; + pos_next = new ModuleBase::Vector3[natom]; + + alpha = 1.0; + beta = 0.0; } Charge_Extra::~Charge_Extra() { - if(init_rho) - { - for(int i=0; i 1) + { + for(int is=0; is 2) + // { + // for(int is=0; isdim = 0; - - // for the second-order extrapolation - pos_dim = GlobalC::ucell.nat * 3; - - delete[] this->pos_old1; - delete[] this->pos_old2; - delete[] this->pos_now; - delete[] this->pos_next; - - this->pos_old1 = new double[pos_dim]; - this->pos_old2 = new double[pos_dim]; - this->pos_now = new double[pos_dim]; - this->pos_next = new double[pos_dim]; - - ModuleBase::GlobalFunc::ZEROS(pos_old1, pos_dim); - ModuleBase::GlobalFunc::ZEROS(pos_old2, pos_dim); - ModuleBase::GlobalFunc::ZEROS(pos_now, pos_dim); - ModuleBase::GlobalFunc::ZEROS(pos_next, pos_dim); - - if(init_rho) - { - ModuleBase::WARNING_QUIT("Charge_Extra::allocate","rho_ion has been allocated, pls check."); - } - - this->rho_ion = new double**[dim]; - - for(int i=0; inrxx]; - // first value from charge density. - for(int ir=0; irnrxx; ir++) - { - rho_ion[i][is][ir] = GlobalC::CHR.rho[is][ir]; - } - } - } - - init_rho = true; - - ModuleBase::Memory::record("charge_extra","rho_ion",dim*GlobalV::NSPIN*GlobalC::rhopw->nrxx,"double"); - - return; -} - - void Charge_Extra::extrapolate_charge() { ModuleBase::TITLE("Charge_Extra","extrapolate_charge"); - //------------------------------------------------------- - // charge density expolation: - // pot_order = 0 copy the old potential(nothing is done); - // pot_order = 3 substrate old atomic charge density and - // sum the new. - // If the dynamics is done, this routine extrapolates also - // the difference between the scf and the atomic one. - // pot_order = 1 first order extrapolation: - // rho(t+dt) = 2*rho(t) - rho(t-dt) - // pot_order = 2 second order extrapolation: - // rho(t+dt) = rho+ - // alpha*(rho(t) - rho(t-dt)) - // + beta*( rho(t-dt) - rho(t-2*dt) ) - // just use atomic charge. - //------------------------------------------------------- - - if(GlobalC::pot.chg_extrap == "dm")//xiaohui modify 2015-02-01 - { - if(GlobalV::BASIS_TYPE=="pw" || GlobalV::BASIS_TYPE=="lcao_in_pw") - { - ModuleBase::WARNING_QUIT("Charge_Extra","charge extrapolation method is not available"); - } - else - { - GlobalC::sf.setup_structure_factor(&GlobalC::ucell,GlobalC::rhopw); - } - } - // "atomic" extrapolation - else if(GlobalC::pot.chg_extrap == "atomic") - { - double** rho_atom_old = new double*[GlobalV::NSPIN]; - double** rho_atom_new = new double*[GlobalV::NSPIN]; - - for(int is=0; isnrxx]; - rho_atom_new[is] = new double[GlobalC::rhopw->nrxx]; - - ModuleBase::GlobalFunc::ZEROS(rho_atom_old[is], GlobalC::rhopw->nrxx); - ModuleBase::GlobalFunc::ZEROS(rho_atom_new[is], GlobalC::rhopw->nrxx); - } - GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_old,GlobalC::rhopw); - for(int is=0; isnrxx; ir++) - { - delta_rho[is][ir] = GlobalC::CHR.rho[is][ir] - rho_atom_old[is][ir]; - } - } - - if(GlobalV::OUT_LEVEL != "m") - { - GlobalV::ofs_running << " Setup the structure factor in plane wave basis." << std::endl; - } - GlobalC::sf.setup_structure_factor(&GlobalC::ucell,GlobalC::rhopw); - - GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_new, GlobalC::rhopw); - - for(int is=0; isnrxx; ir++) - { - GlobalC::CHR.rho[is][ir] = delta_rho[is][ir] + rho_atom_new[is][ir]; - } - } - for(int is=0; isnrxx]; - rho_atom_new[is] = new double[GlobalC::rhopw->nrxx]; - - ModuleBase::GlobalFunc::ZEROS(rho_atom_old[is], GlobalC::rhopw->nrxx); - ModuleBase::GlobalFunc::ZEROS(rho_atom_new[is], GlobalC::rhopw->nrxx); - } - - // generate atomic rho - GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_old,GlobalC::rhopw); - - for(int is=0; isnrxx; ir++) - { - delta_rho2[is][ir] = delta_rho1[is][ir]; - delta_rho1[is][ir] = GlobalC::CHR.rho[is][ir] - rho_atom_old[is][ir]; - delta_rho[is][ir] = 2*delta_rho1[is][ir] - delta_rho2[is][ir]; - } - } - - if(GlobalV::OUT_LEVEL != "m") - { - GlobalV::ofs_running << " Setup the structure factor in plane wave basis." << std::endl; - } - GlobalC::sf.setup_structure_factor(&GlobalC::ucell,GlobalC::rhopw); - - GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_new,GlobalC::rhopw); - for(int is=0; isnrxx; ir++) - { - if(istep == 1) - { - GlobalC::CHR.rho[is][ir] = delta_rho1[is][ir] + rho_atom_new[is][ir]; - } - else - { - GlobalC::CHR.rho[is][ir] = delta_rho[is][ir] + rho_atom_new[is][ir]; - } - } - } - for(int is=0; isnrxx]; - rho_atom_new[is] = new double[GlobalC::rhopw->nrxx]; - - ModuleBase::GlobalFunc::ZEROS(rho_atom_old[is], GlobalC::rhopw->nrxx); - ModuleBase::GlobalFunc::ZEROS(rho_atom_new[is], GlobalC::rhopw->nrxx); - } - - // generate atomic_rho - GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_old,GlobalC::rhopw); - - // compute alpha and beta - find_alpha_and_beta(); - - for(int is=0; isnrxx; ir++) - { - delta_rho3[is][ir] = delta_rho2[is][ir]; - delta_rho2[is][ir] = delta_rho1[is][ir]; - delta_rho1[is][ir] = GlobalC::CHR.rho[is][ir] - rho_atom_old[is][ir]; - delta_rho[is][ir] = delta_rho1[is][ir] + - alpha * (delta_rho1[is][ir] - delta_rho2[is][ir]) + - beta * (delta_rho2[is][ir] - delta_rho3[is][ir]); - } - } - - //xiaohui add 'GlobalV::OUT_LEVEL', 2015-09-16 - if(GlobalV::OUT_LEVEL != "m") - { - GlobalV::ofs_running << " Setup the structure factor in plane wave basis." << std::endl; - } - - // setup the structure factor - GlobalC::sf.setup_structure_factor(&GlobalC::ucell,GlobalC::rhopw); - - // generate atomic rho - GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_new,GlobalC::rhopw); - - for(int is=0; isnrxx; ir++) - { - if(istep == 1) - { - GlobalC::CHR.rho[is][ir] = delta_rho1[is][ir] + rho_atom_new[is][ir]; - } - else if(istep == 2) - { - delta_rho[is][ir] = 2*delta_rho1[is][ir] - delta_rho2[is][ir]; - GlobalC::CHR.rho[is][ir] = delta_rho1[is][ir] + rho_atom_new[is][ir]; - } - else - { - GlobalC::CHR.rho[is][ir] = delta_rho[is][ir] + rho_atom_new[is][ir]; - } - } - } - - for(int is=0; isnrxx]; + + ModuleBase::GlobalFunc::ZEROS(rho_atom[is], GlobalC::rhopw->nrxx); + } + GlobalC::CHR.atomic_rho(GlobalV::NSPIN, rho_atom, GlobalC::rhopw); + for(int is=0; isnrxx; ir++) + { + GlobalC::CHR.rho[is][ir] -= rho_atom[is][ir]; + } + } + + // if(cellchange) GlobalC::CHR.rho = GlobalC::CHR.rho * omega_old; + + if(rho_extr == 1) + { + GlobalV::ofs_running << " NEW-OLD atomic charge density approx. for the potential !" << std::endl; + + if(pot_order > 1) + { + for(int is=0; isnrxx; ir++) + { + delta_rho1[is][ir] = GlobalC::CHR.rho[is][ir]; + } + } + } + } + // first order extrapolation + else if(rho_extr ==2) + { + GlobalV::ofs_running << " first order charge density extrapolation !" << std::endl; + + for(int is=0; isnrxx; ir++) + { + delta_rho2[is][ir] = delta_rho1[is][ir]; + delta_rho1[is][ir] = GlobalC::CHR.rho[is][ir]; + GlobalC::CHR.rho[is][ir] = 2 * delta_rho1[is][ir] - delta_rho2[is][ir]; + } + } + } + // second order extrapolation + else + { + GlobalV::ofs_running << " second order charge density extrapolation !" << std::endl; + + find_alpha_and_beta(); + + double **delta_rho3 = new double*[GlobalV::NSPIN]; + for(int is=0; isnrxx]; + } + + for(int is=0; isnrxx; ir++) + { + delta_rho3[is][ir] = delta_rho2[is][ir]; + delta_rho2[is][ir] = delta_rho1[is][ir]; + delta_rho1[is][ir] = GlobalC::CHR.rho[is][ir]; + GlobalC::CHR.rho[is][ir] = delta_rho1[is][ir] + alpha * (delta_rho1[is][ir] - delta_rho2[is][ir]) + + beta * (delta_rho2[is][ir] - delta_rho3[is][ir]); + } + } + + for(int is=0; isnrxx); + } + GlobalC::CHR.atomic_rho(GlobalV::NSPIN, rho_atom, GlobalC::rhopw); + for(int is=0; isnrxx; ir++) + { + GlobalC::CHR.rho[is][ir] += rho_atom[is][ir]; + } + } + + // if(lsda || noncolin) rho2zeta(); + + for(int is=0; isnrxx]; + // rho_atom_new[is] = new double[GlobalC::rhopw->nrxx]; + + // ModuleBase::GlobalFunc::ZEROS(rho_atom_old[is], GlobalC::rhopw->nrxx); + // ModuleBase::GlobalFunc::ZEROS(rho_atom_new[is], GlobalC::rhopw->nrxx); + // } + // GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_old,GlobalC::rhopw); + // for(int is=0; isnrxx; ir++) + // { + // delta_rho[is][ir] = GlobalC::CHR.rho[is][ir] - rho_atom_old[is][ir]; + // } + // } + + // if(GlobalV::OUT_LEVEL != "m") + // { + // GlobalV::ofs_running << " Setup the structure factor in plane wave basis." << std::endl; + // } + // GlobalC::sf.setup_structure_factor(&GlobalC::ucell,GlobalC::rhopw); + + // GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_new, GlobalC::rhopw); + + // for(int is=0; isnrxx; ir++) + // { + // GlobalC::CHR.rho[is][ir] = delta_rho[is][ir] + rho_atom_new[is][ir]; + // } + // } + // for(int is=0; isnrxx]; + // rho_atom_new[is] = new double[GlobalC::rhopw->nrxx]; + + // ModuleBase::GlobalFunc::ZEROS(rho_atom_old[is], GlobalC::rhopw->nrxx); + // ModuleBase::GlobalFunc::ZEROS(rho_atom_new[is], GlobalC::rhopw->nrxx); + // } + + // // generate atomic rho + // GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_old,GlobalC::rhopw); + + // for(int is=0; isnrxx; ir++) + // { + // delta_rho2[is][ir] = delta_rho1[is][ir]; + // delta_rho1[is][ir] = GlobalC::CHR.rho[is][ir] - rho_atom_old[is][ir]; + // delta_rho[is][ir] = 2*delta_rho1[is][ir] - delta_rho2[is][ir]; + // } + // } + + // if(GlobalV::OUT_LEVEL != "m") + // { + // GlobalV::ofs_running << " Setup the structure factor in plane wave basis." << std::endl; + // } + // GlobalC::sf.setup_structure_factor(&GlobalC::ucell,GlobalC::rhopw); + + // GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_new,GlobalC::rhopw); + // for(int is=0; isnrxx; ir++) + // { + // if(istep == 1) + // { + // GlobalC::CHR.rho[is][ir] = delta_rho1[is][ir] + rho_atom_new[is][ir]; + // } + // else + // { + // GlobalC::CHR.rho[is][ir] = delta_rho[is][ir] + rho_atom_new[is][ir]; + // } + // } + // } + // for(int is=0; isnrxx]; + // rho_atom_new[is] = new double[GlobalC::rhopw->nrxx]; + + // ModuleBase::GlobalFunc::ZEROS(rho_atom_old[is], GlobalC::rhopw->nrxx); + // ModuleBase::GlobalFunc::ZEROS(rho_atom_new[is], GlobalC::rhopw->nrxx); + // } + + // // generate atomic_rho + // GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_old,GlobalC::rhopw); + + // // compute alpha and beta + // find_alpha_and_beta(); + + // for(int is=0; isnrxx; ir++) + // { + // delta_rho3[is][ir] = delta_rho2[is][ir]; + // delta_rho2[is][ir] = delta_rho1[is][ir]; + // delta_rho1[is][ir] = GlobalC::CHR.rho[is][ir] - rho_atom_old[is][ir]; + // delta_rho[is][ir] = delta_rho1[is][ir] + + // alpha * (delta_rho1[is][ir] - delta_rho2[is][ir]) + + // beta * (delta_rho2[is][ir] - delta_rho3[is][ir]); + // } + // } + + // //xiaohui add 'GlobalV::OUT_LEVEL', 2015-09-16 + // if(GlobalV::OUT_LEVEL != "m") + // { + // GlobalV::ofs_running << " Setup the structure factor in plane wave basis." << std::endl; + // } + + // // setup the structure factor + // GlobalC::sf.setup_structure_factor(&GlobalC::ucell,GlobalC::rhopw); + + // // generate atomic rho + // GlobalC::CHR.atomic_rho(GlobalV::NSPIN,rho_atom_new,GlobalC::rhopw); + + // for(int is=0; isnrxx; ir++) + // { + // if(istep == 1) + // { + // GlobalC::CHR.rho[is][ir] = delta_rho1[is][ir] + rho_atom_new[is][ir]; + // } + // else if(istep == 2) + // { + // delta_rho[is][ir] = 2*delta_rho1[is][ir] - delta_rho2[is][ir]; + // GlobalC::CHR.rho[is][ir] = delta_rho1[is][ir] + rho_atom_new[is][ir]; + // } + // else + // { + // GlobalC::CHR.rho[is][ir] = delta_rho[is][ir] + rho_atom_new[is][ir]; + // } + // } + // } + + // for(int is=0; is= 3) - { - int iat=0; - for(int it = 0;it < GlobalC::ucell.ntype;it++) - { - //Atom* atom = &GlobalC::ucell.atoms[it]; - for(int ia =0;ia< GlobalC::ucell.atoms[it].na;ia++) - { - a11 += (pos_now[3*iat ] - pos_old1[3*iat ]) * (pos_now[3*iat ] - pos_old1[3*iat ]) + - (pos_now[3*iat+1] - pos_old1[3*iat+1]) * (pos_now[3*iat+1] - pos_old1[3*iat+1]) + - (pos_now[3*iat+2] - pos_old1[3*iat+2]) * (pos_now[3*iat+2] - pos_old1[3*iat+2]); - - a12 += (pos_now[3*iat ] - pos_old1[3*iat ]) * (pos_old1[3*iat ] - pos_old2[3*iat ]) + - (pos_now[3*iat+1] - pos_old1[3*iat+1]) * (pos_old1[3*iat+1] - pos_old2[3*iat+1]) + - (pos_now[3*iat+2] - pos_old1[3*iat+2]) * (pos_old1[3*iat+2] - pos_old2[3*iat+2]); - - a22 += (pos_old1[3*iat ] - pos_old2[3*iat ]) * (pos_old1[3*iat ] - pos_old2[3*iat ]) + - (pos_old1[3*iat+1] - pos_old2[3*iat+1]) * (pos_old1[3*iat+1] - pos_old2[3*iat+1]) + - (pos_old1[3*iat+2] - pos_old2[3*iat+2]) * (pos_old1[3*iat+2] - pos_old2[3*iat+2]); - - b1 += -((pos_now[3*iat ] - pos_next[3*iat ]) * (pos_now[3*iat ] - pos_old1[3*iat ]) + - (pos_now[3*iat+1] - pos_next[3*iat+1]) * (pos_now[3*iat+1] - pos_old1[3*iat+1]) + - (pos_now[3*iat+2] - pos_next[3*iat+2]) * (pos_now[3*iat+2] - pos_old1[3*iat+2])); - - b2 += -((pos_now[3*iat ] - pos_next[3*iat ]) * (pos_old1[3*iat ] - pos_old2[3*iat ]) + - (pos_now[3*iat+1] - pos_next[3*iat+1]) * (pos_old1[3*iat+1] - pos_old2[3*iat+1]) + - (pos_now[3*iat+2] - pos_next[3*iat+2]) * (pos_old1[3*iat+2] - pos_old2[3*iat+2])); - - iat++; - } - } - } - a21 = a12; - detA = a11 * a22 - a21 * a12; - - if(detA > 1.0E-12) - { - alpha = (b1 * a22 - b2 * a12) / detA; - beta = (b2 * a11 - b1 * a21) / detA; - if(abs(alpha) >10) alpha=1.0; - if(abs(beta)>10) beta=0.0; - } - else - { - alpha = 0.0; - beta = 0.0; - if(a11 != 0) - { - alpha = b1 / a11 ; - } - if(abs(alpha) >10) alpha=1.0; - } - return; + if(istep < 3) return; + + double a11 = 0.0; + double a12 = 0.0; + double a21 = 0.0; + double a22 = 0.0; + double b1 = 0.0; + double b2 = 0.0; + double c = 0.0; + double det = 0.0; + + for(int i=0; i *pos_old1; + ModuleBase::Vector3 *pos_old2; + ModuleBase::Vector3 *pos_now; + ModuleBase::Vector3 *pos_next; - // for the second-order extrapolation - double* pos_old1; - double* pos_old2; - double* pos_now; - double* pos_next; + double** delta_rho1; + double** delta_rho2; - private: + double alpha,beta; - double*** rho_ion; //(dim, nspin, GlobalC::rhopw->nrxx) - bool init_rho; - int dim; - - // use the first-order extrapolation - double** delta_rho1; - double** delta_rho2; - double** delta_rho; - - // use the second-order extrapolation - double** delta_rho3; - int pos_dim; - double alpha,beta; - - void find_alpha_and_beta(void); + void find_alpha_and_beta(void); }; diff --git a/source/src_pw/run_md_pw.cpp b/source/src_pw/run_md_pw.cpp index eebfcbb462..9b4380afaf 100644 --- a/source/src_pw/run_md_pw.cpp +++ b/source/src_pw/run_md_pw.cpp @@ -38,7 +38,7 @@ void Run_MD_PW::md_ions_pw(ModuleESolver::ESolver *p_esolver) } // allocation for ion movement. - CE.allocate_ions(); + // CE.allocate_ions(); // determine the md_type Verlet *verlet; @@ -91,8 +91,8 @@ void Run_MD_PW::md_ions_pw(ModuleESolver::ESolver *p_esolver) CE.update_istep(verlet->step_); } - CE.extrapolate_charge(); CE.save_pos_next(GlobalC::ucell); + CE.extrapolate_charge(); if(cellchange) { From 610d82a1b1fd8a108576ba5642e034d5c25f97f3 Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Sun, 3 Jul 2022 12:48:18 +0800 Subject: [PATCH 25/70] test: update result.ref of second-order extrapolation --- tests/integrate/170_PW_MD_2O/result.ref | 10 +++++----- tests/integrate/270_NO_MD_2O/result.ref | 10 +++++----- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/tests/integrate/170_PW_MD_2O/result.ref b/tests/integrate/170_PW_MD_2O/result.ref index f73aee46f8..49d1a45eeb 100644 --- a/tests/integrate/170_PW_MD_2O/result.ref +++ b/tests/integrate/170_PW_MD_2O/result.ref @@ -1,5 +1,5 @@ -etotref -211.7989768004583 -etotperatomref -105.8994884002 -totalforceref 0.674632 -totalstressref 387.327664 -totaltimeref +0.81698 +etotref -211.7989767495467 +etotperatomref -105.8994883748 +totalforceref 0.673488 +totalstressref 387.295738 +totaltimeref +1.205 diff --git a/tests/integrate/270_NO_MD_2O/result.ref b/tests/integrate/270_NO_MD_2O/result.ref index 0fceb87f0f..46af4462fc 100644 --- a/tests/integrate/270_NO_MD_2O/result.ref +++ b/tests/integrate/270_NO_MD_2O/result.ref @@ -1,5 +1,5 @@ -etotref -211.5879950308836 -etotperatomref -105.7939975154 -totalforceref 1.954320 -totalstressref 595.788908 -totaltimeref +17.941 +etotref -211.5879950285091 +etotperatomref -105.7939975143 +totalforceref 1.954326 +totalstressref 595.789229 +totaltimeref +27.891 From 1d93d3a9f80280283228365f3137eececaeb4b36 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Mon, 4 Jul 2022 14:53:34 +0800 Subject: [PATCH 26/70] mgga in lcao : stress not implemented yet, raise warning --- source/module_xc/xc_functional.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/module_xc/xc_functional.cpp b/source/module_xc/xc_functional.cpp index de817ad1fe..77affddc09 100644 --- a/source/module_xc/xc_functional.cpp +++ b/source/module_xc/xc_functional.cpp @@ -143,9 +143,9 @@ void XC_Functional::set_xc_type(const std::string xc_func_in) std::cerr << "\n OPTX untested please test,"; } - if(func_type == 3 && GlobalV::BASIS_TYPE != "pw") + if(func_type == 3 && GlobalV::BASIS_TYPE != "pw" && GlobalV::CAL_STRESS) { - //ModuleBase::WARNING_QUIT("set_xc_type","mGGA not realized for LCAO yet"); + ModuleBase::WARNING_QUIT("set_xc_type","mGGA stress not implemented for LCAO yet"); } if(func_type == 4 && GlobalV::BASIS_TYPE == "pw") { From 35947d521a7239796ffddb717822dbb86127b8ba Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Mon, 4 Jul 2022 16:13:43 +0800 Subject: [PATCH 27/70] mgga : fix a bug in pw stress --- source/src_pw/stress_func_mgga.cpp | 12 ------------ 1 file changed, 12 deletions(-) diff --git a/source/src_pw/stress_func_mgga.cpp b/source/src_pw/stress_func_mgga.cpp index 47ba87a7ea..40fec9b944 100644 --- a/source/src_pw/stress_func_mgga.cpp +++ b/source/src_pw/stress_func_mgga.cpp @@ -76,18 +76,6 @@ void Stress_Func::stress_mgga(ModuleBase::matrix& sigma, const psi::Psinrxx;l++) - { - for(int m = 0;m<6;m++) - { - for(int k = 0; k < GlobalV::NSPIN; k++) - { - Parallel_Reduce::reduce_double_pool( crosstaus[l][m][k] ); - } - } - } -#endif for(int ir = 0;irnrxx;ir++) { From 1217e084fba5757f39970ccc061d5eeedb85703a Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Mon, 4 Jul 2022 16:21:50 +0800 Subject: [PATCH 28/70] mgga : add note in stress_func_mgga --- source/src_pw/stress_func_mgga.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/source/src_pw/stress_func_mgga.cpp b/source/src_pw/stress_func_mgga.cpp index 40fec9b944..91cb77f09d 100644 --- a/source/src_pw/stress_func_mgga.cpp +++ b/source/src_pw/stress_func_mgga.cpp @@ -77,6 +77,10 @@ void Stress_Func::stress_mgga(ModuleBase::matrix& sigma, const psi::Psinrxx;ir++) { delete[] gradwfc[ir]; From f7dd3396f06f7deb6582ef547bb6e091d6c66b99 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Tue, 5 Jul 2022 13:45:58 +0800 Subject: [PATCH 29/70] mgga stress : replace reduce_double_pool by reduce_double_all --- source/src_pw/stress_func_mgga.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/src_pw/stress_func_mgga.cpp b/source/src_pw/stress_func_mgga.cpp index 91cb77f09d..4dbc45fa4e 100644 --- a/source/src_pw/stress_func_mgga.cpp +++ b/source/src_pw/stress_func_mgga.cpp @@ -120,7 +120,7 @@ void Stress_Func::stress_mgga(ModuleBase::matrix& sigma, const psi::Psi Date: Wed, 6 Jul 2022 19:34:08 +0800 Subject: [PATCH 30/70] mGGA in PW basis : fix the bug in hamilt_pw_old --- source/src_pw/hamilt_pw_old.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/src_pw/hamilt_pw_old.cpp b/source/src_pw/hamilt_pw_old.cpp index 1deec3a711..8a0a31f930 100644 --- a/source/src_pw/hamilt_pw_old.cpp +++ b/source/src_pw/hamilt_pw_old.cpp @@ -519,7 +519,7 @@ void Hamilt_PW::h_psi(const std::complex *psi_in, std::complex * { for (int ig = 0;ig < GlobalC::kv.ngk[GlobalV::CURRENT_K] ; ig++) { - double fact = GlobalC::wfcpw->getgpluskcar(ik,ig)[j] * tpiba2; + double fact = GlobalC::wfcpw->getgpluskcar(ik,ig)[j] * GlobalC::ucell.tpiba; porter[ig] = tmpsi_in[ig] * complex(0.0,fact); } @@ -533,7 +533,7 @@ void Hamilt_PW::h_psi(const std::complex *psi_in, std::complex * for (int ig = 0;ig < npw ; ig++) { - double fact = GlobalC::wfcpw->getgpluskcar(ik,ig)[j] * tpiba2; + double fact = GlobalC::wfcpw->getgpluskcar(ik,ig)[j] * GlobalC::ucell.tpiba; tmhpsi[ig] -= complex(0.0,fact) * porter[ig]; } }//x,y,z directions From 165662288db2d8c75c2c89a90554b036fdd72977 Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Thu, 7 Jul 2022 14:21:36 +0800 Subject: [PATCH 31/70] warning: deliver warning when zvalence too large --- source/module_base/element_elec_config.h | 256 +++++++++++++++++++++++ source/module_base/element_name.h | 12 +- source/module_cell/unitcell_pseudo.cpp | 33 ++- 3 files changed, 294 insertions(+), 7 deletions(-) create mode 100644 source/module_base/element_elec_config.h diff --git a/source/module_base/element_elec_config.h b/source/module_base/element_elec_config.h new file mode 100644 index 0000000000..0310463521 --- /dev/null +++ b/source/module_base/element_elec_config.h @@ -0,0 +1,256 @@ +#ifndef ELEMENT_ELEC_CONFIG +#define ELEMENT_ELEC_CONFIG + +#include +#include + +namespace ModuleBase +{ + +const std::map EleConfig += { +{"H", "1s1"}, +{"He", "1s2"}, +{"Li", "[He] 2s1"}, +{"Be", "[He] 2s2"}, +{"B", "[He] 2s2 2p1"}, +{"C", "[He] 2s2 2p2"}, +{"N", "[He] 2s2 2p3"}, +{"O", "[He] 2s2 2p4"}, +{"F", "[He] 2s2 2p5"}, +{"Ne", "[He] 2s2 2p6"}, +{"Na", "[Ne] 3s1"}, +{"Mg", "[Ne] 3s2"}, +{"Al", "[Ne] 3s2 3p1"}, +{"Si", "[Ne] 3s2 3p2"}, +{"P", "[Ne] 3s2 3p3"}, +{"S", "[Ne] 3s2 3p4"}, +{"Cl", "[Ne] 3s2 3p5"}, +{"Ar", "[Ne] 3s2 3p6"}, +{"K", "[Ar] 4s1"}, +{"Ca", "[Ar] 4s2"}, +{"Sc", "[Ar] 3d1 4s2"}, +{"Ti", "[Ar] 3d2 4s2"}, +{"V", "[Ar] 3d3 4s2"}, +{"Cr", "[Ar] 3d5 4s1"}, +{"Mn", "[Ar] 3d5 4s2"}, +{"Fe", "[Ar] 3d6 4s2"}, +{"Co", "[Ar] 3d7 4s2"}, +{"Ni", "[Ar] 3d8 4s2"}, +{"Cu", "[Ar] 3d10 4s1"}, +{"Zn", "[Ar] 3d10 4s2"}, +{"Ga", "[Ar] 3d10 4s2 4p1"}, +{"Ge", "[Ar] 3d10 4s2 4p2"}, +{"As", "[Ar] 3d10 4s2 4p3"}, +{"Se", "[Ar] 3d10 4s2 4p4"}, +{"Br", "[Ar] 3d10 4s2 4p5"}, +{"Kr", "[Ar] 3d10 4s2 4p6"}, +{"Rb", "[Kr] 5s1"}, +{"Sr", "[Kr] 5s2"}, +{"Y", "[Kr] 4d1 5s2"}, +{"Zr", "[Kr] 4d2 5s2"}, +{"Nb", "[Kr] 4d4 5s1"}, +{"Mo", "[Kr] 4d5 5s1"}, +{"Tc", "[Kr] 4d5 5s2"}, +{"Ru", "[Kr] 4d7 5s1"}, +{"Rh", "[Kr] 4d8 5s1"}, +{"Pd", "[Kr] 4d10"}, +{"Ag", "[Kr] 4d10 5s1"}, +{"Cd", "[Kr] 4d10 5s2"}, +{"In", "[Kr] 4d10 5s2 5p1"}, +{"Sn", "[Kr] 4d10 5s2 5p2"}, +{"Sb", "[Kr] 4d10 5s2 5p3"}, +{"Te", "[Kr] 4d10 5s2 5p4"}, +{"I", "[Kr] 4d10 5s2 5p5"}, +{"Xe", "[Kr] 4d10 5s2 5p6"}, +{"Cs", "[Xe] 6s1"}, +{"Ba", "[Xe] 6s2"}, +{"La", "[Xe] 5d1 6s2"}, +{"Ce", "[Xe] 4f1 5d1 6s2"}, +{"Pr", "[Xe] 4f3 6s2"}, +{"Nd", "[Xe] 4f4 6s2"}, +{"Pm", "[Xe] 4f5 6s2"}, +{"Sm", "[Xe] 4f6 6s2"}, +{"Eu", "[Xe] 4f7 6s2"}, +{"Gd", "[Xe] 4f7 5d1 6s2"}, +{"Tb", "[Xe] 4f9 6s2"}, +{"Dy", "[Xe] 4f10 6s2"}, +{"Ho", "[Xe] 4f11 6s2"}, +{"Er", "[Xe] 4f12 6s2"}, +{"Tm", "[Xe] 4f13 6s2"}, +{"Yb", "[Xe] 4f14 6s2"}, +{"Lu", "[Xe] 4f14 5d1 6s2"}, +{"Hf", "[Xe] 4f14 5d2 6s2"}, +{"Ta", "[Xe] 4f14 5d3 6s2"}, +{"W", "[Xe] 4f14 5d4 6s2"}, +{"Re", "[Xe] 4f14 5d5 6s2"}, +{"Os", "[Xe] 4f14 5d6 6s2"}, +{"Ir", "[Xe] 4f14 5d7 6s2"}, +{"Pt", "[Xe] 4f14 5d9 6s1"}, +{"Au", "[Xe] 4f14 5d10 6s1"}, +{"Hg", "[Xe] 4f14 5d10 6s2"}, +{"Tl", "[Xe] 4f14 5d10 6s2 6p1"}, +{"Pb", "[Xe] 4f14 5d10 6s2 6p2"}, +{"Bi", "[Xe] 4f14 5d10 6s2 6p3"}, +{"Po", "[Xe] 4f14 5d10 6s2 6p4"}, +{"At", "[Xe] 4f14 5d10 6s2 6p5"}, +{"Rn", "[Xe] 4f14 5d10 6s2 6p6"}, +{"Fr", "[Rn] 7s1"}, +{"Ra", "[Rn] 7s2"}, +{"Ac", "[Rn] 6d1 7s2"}, +{"Th", "[Rn] 6d2 7s2"}, +{"Pa", "[Rn] 5f2 6d1 7s2"}, +{"U" , "[Rn] 5f3 6d1 7s2"}, +{"Np", "[Rn] 5f4 6d1 7s2"}, +{"Pu", "[Rn] 5f6 7s2"}, +{"Am", "[Rn] 5f7 7s2"}, +{"Cm", "[Rn] 5f7 6d1 7s2"}, +{"Bk", "[Rn] 5f9 7s2"}, +{"Cf", "[Rn] 5f10 7s2"}, +{"Es", "[Rn] 5f11 7s2"}, +{"Fm", "[Rn] 5f12 7s2"}, +{"Md", "[Rn] 5f13 7s2"}, +{"No", "[Rn] 5f14 7s2"}, +{"Lr", "[Rn] 5f14 7s2 7p1"}, +{"Rf", "[Rn] 5f14 6d2 7s2"}, +{"Db", "[Rn] 5f14 6d3 7s2"}, +{"Sg", "[Rn] 5f14 6d4 7s2"}, +{"Bh", "[Rn] 5f14 6d5 7s2"}, +{"Hs", "[Rn] 5f14 6d6 7s2"}, +{"Mt", "[Rn] 5f14 6d7 7s2"}, +{"Ds", "[Rn] 5f14 6d8 7s2"}, +{"Rg", "[Rn] 5f14 6d10 7s1"}, +{"Cn", "[Rn] 5f14 6d10 7s2"}, +{"Nh", "[Rn] 5f14 6d10 7s2 7p1"}, +{"Fl", "[Rn] 5f14 6d10 7s2 7p2"}, +{"Mc", "[Rn] 5f14 6d10 7s2 7p3"}, +{"Lv", "[Rn] 5f14 6d10 7s2 7p4"}, +{"Ts", "[Rn] 5f14 6d10 7s2 7p5"}, +{"Og", "[Rn] 5f14 6d10 7s2 7p6"} +}; + +const std::map MinZval += { +{"H", 1}, +{"He", 2}, +{"Li", 1}, +{"Be", 2}, +{"B", 3}, +{"C", 4}, +{"N", 5}, +{"O", 6}, +{"F", 7}, +{"Ne", 8}, +{"Na", 1}, +{"Mg", 2}, +{"Al", 3}, +{"Si", 4}, +{"P", 5}, +{"S", 6}, +{"Cl", 7}, +{"Ar", 8}, +{"K", 1}, +{"Ca", 2}, +{"Sc", 3}, +{"Ti", 4}, +{"V", 5}, +{"Cr", 6}, +{"Mn", 7}, +{"Fe", 8}, +{"Co", 9}, +{"Ni", 10}, +{"Cu", 11}, +{"Zn", 12}, +{"Ga", 3}, +{"Ge", 4}, +{"As", 5}, +{"Se", 6}, +{"Br", 7}, +{"Kr", 8}, +{"Rb", 1}, +{"Sr", 2}, +{"Y", 3}, +{"Zr", 4}, +{"Nb", 5}, +{"Mo", 6}, +{"Tc", 7}, +{"Ru", 8}, +{"Rh", 9}, +{"Pd", 10}, +{"Ag", 11}, +{"Cd", 12}, +{"In", 3}, +{"Sn", 4}, +{"Sb", 5}, +{"Te", 6}, +{"I", 7}, +{"Xe", 8}, +{"Cs", 1}, +{"Ba", 2}, +{"La", 3}, +{"Ce", 4}, +{"Pr", 5}, +{"Nd", 6}, +{"Pm", 7}, +{"Sm", 8}, +{"Eu", 9}, +{"Gd", 10}, +{"Tb", 11}, +{"Dy", 12}, +{"Ho", 13}, +{"Er", 14}, +{"Tm", 15}, +{"Yb", 16}, +{"Lu", 17}, +{"Hf", 4}, +{"Ta", 5}, +{"W", 6}, +{"Re", 7}, +{"Os", 8}, +{"Ir", 9}, +{"Pt", 10}, +{"Au", 11}, +{"Hg", 12}, +{"Tl", 3}, +{"Pb", 4}, +{"Bi", 5}, +{"Po", 6}, +{"At", 7}, +{"Rn", 8}, +{"Fr", 1}, +{"Ra", 2}, +{"Ac", 3}, +{"Th", 4}, +{"Pa", 5}, +{"U" , 6}, +{"Np", 7}, +{"Pu", 8}, +{"Am", 9}, +{"Cm", 10}, +{"Bk", 11}, +{"Cf", 12}, +{"Es", 13}, +{"Fm", 14}, +{"Md", 15}, +{"No", 16}, +{"Lr", 17}, +{"Rf", 18}, +{"Db", 19}, +{"Sg", 20}, +{"Bh", 21}, +{"Hs", 22}, +{"Mt", 23}, +{"Ds", 24}, +{"Rg", 25}, +{"Cn", 26}, +{"Nh", 27}, +{"Fl", 28}, +{"Mc", 29}, +{"Lv", 30}, +{"Ts", 31}, +{"Og", 32} +}; + +} + +#endif diff --git a/source/module_base/element_name.h b/source/module_base/element_name.h index 6aba322a64..85d867acf8 100644 --- a/source/module_base/element_name.h +++ b/source/module_base/element_name.h @@ -123,12 +123,12 @@ const std::vector element_name = { "Ds" , "Rg" , "Cn" , -"Uut" , -"Uuq" , -"Uup" , -"Uuh" , -"Uus" , -"Uuo" +"Nh" , +"Fl" , +"Mc" , +"Lv" , +"Ts" , +"Og' }; } diff --git a/source/module_cell/unitcell_pseudo.cpp b/source/module_cell/unitcell_pseudo.cpp index 1d49472a82..fc1b8105dd 100644 --- a/source/module_cell/unitcell_pseudo.cpp +++ b/source/module_cell/unitcell_pseudo.cpp @@ -8,6 +8,7 @@ #include "../module_base/global_file.h" #include "../src_parallel/parallel_common.h" #include "../module_base/constants.h" +#include "../module_base/element_elec_config.h" UnitCell_pseudo::UnitCell_pseudo() { @@ -291,6 +292,36 @@ void UnitCell_pseudo::setup_cell( this->cal_nwfc(log); #endif +// Check whether the number of valence is minimum + if(GlobalV::MY_RANK==0) + { + int abtype = 0; + for(int it=0; it ModuleBase::MinZval.at(atoms[it].label)) + { + abtype += 1; + if(abtype == 1) + { + std::cout << "\n!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"< " << ModuleBase::MinZval.at(atoms[it].label); + std::cout<<" for " << atoms[it].label << ": " << ModuleBase::EleConfig.at(atoms[it].label) << std::endl; + log << " Warning: number valence electrons > " << ModuleBase::MinZval.at(atoms[it].label); + log << " for " << atoms[it].label << ": " << ModuleBase::EleConfig.at(atoms[it].label) << std::endl; + } + } + if(abtype>0) + { + std::cout<< " Please make sure the pseudopotential file is what you need"<cal_nelec(); @@ -804,4 +835,4 @@ void UnitCell_pseudo::setup(const std::string &latname_in, ModuleBase::WARNING_QUIT("Input", "fixed_axes should be None,a,b,c,ab,ac,bc or abc!"); } return; -} \ No newline at end of file +} From 4590150a7a4464c9a6c1b45a64e3ad384796af2e Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Thu, 7 Jul 2022 17:46:30 +0800 Subject: [PATCH 32/70] Update source/module_base/element_name.h Co-authored-by: Chun Cai --- source/module_base/element_name.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/module_base/element_name.h b/source/module_base/element_name.h index 85d867acf8..72afec5bf3 100644 --- a/source/module_base/element_name.h +++ b/source/module_base/element_name.h @@ -128,7 +128,7 @@ const std::vector element_name = { "Mc" , "Lv" , "Ts" , -"Og' +"Og" }; } From 97ddeb0ef096270ec642b8509416a28078752b56 Mon Sep 17 00:00:00 2001 From: felix5572 Date: Fri, 8 Jul 2022 15:46:19 +0800 Subject: [PATCH 33/70] Fix size_t compile error with g++-11 --- source/module_base/container_operator.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/source/module_base/container_operator.h b/source/module_base/container_operator.h index 94793a348f..ec1f3fbc23 100644 --- a/source/module_base/container_operator.h +++ b/source/module_base/container_operator.h @@ -10,7 +10,7 @@ std::vector operator + ( const std::vector & x1, const std::vector & x2 { assert(x1.size()==x2.size()); std::vector x; - for( size_t i=0; i!=x1.size(); ++i ) + for(std::size_t i=0; i!=x1.size(); ++i ) x.push_back(x1[i]+x2[i]); return x; } @@ -20,7 +20,7 @@ std::vector operator - ( const std::vector & x1, const std::vector & x2 { assert(x1.size()==x2.size()); std::vector x; - for( size_t i=0; i!=x1.size(); ++i ) + for(std::size_t i=0; i!=x1.size(); ++i ) x.push_back(x1[i]-x2[i]); return x; } @@ -49,7 +49,7 @@ template< typename T1, typename T2 > std::vector operator * ( const T1 & x1, const std::vector & x2 ) { std::vector x; - for( size_t i=0; i!=x2.size(); ++i ) + for(std::size_t i=0; i!=x2.size(); ++i ) x.push_back(x1*x2[i]); return x; } From 5fa4889201b609911f35a5fbc1c211e08578b688 Mon Sep 17 00:00:00 2001 From: felix5572 Date: Fri, 8 Jul 2022 15:46:45 +0800 Subject: [PATCH 34/70] Fix warning of `printf` by replacing with `cout`. --- source/src_pdiag/test/diago_elpa_test.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/source/src_pdiag/test/diago_elpa_test.cpp b/source/src_pdiag/test/diago_elpa_test.cpp index 67b4822bc8..ef58c76a0f 100644 --- a/source/src_pdiag/test/diago_elpa_test.cpp +++ b/source/src_pdiag/test/diago_elpa_test.cpp @@ -67,7 +67,8 @@ template class ElpaPrepare readsfile = LCAO_DIAGO_TEST::read_hs>(sfname, stmp); if (htmp.size() != stmp.size()) { - printf("Error: dimensions of H and S are not equal, %d, %d", htmp.size(), stmp.size()); + std::cout << "Error: dimensions of H and S are not equal: " + << htmp.size() << "," << stmp.size() << std::endl; readhfile = readsfile = false; } From 7a9f17f6c1e9e44d62017eb084c1820427af446d Mon Sep 17 00:00:00 2001 From: felix5572 Date: Fri, 8 Jul 2022 15:50:51 +0800 Subject: [PATCH 35/70] Build: reorganize dockerfile --- Dockerfile | 17 +++++++++++++---- 1 file changed, 13 insertions(+), 4 deletions(-) diff --git a/Dockerfile b/Dockerfile index 75cd192844..9ce6294551 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,11 +1,20 @@ # To build this Dockerfile, run `docker build -t abacus - < Dockerfile`. # Pull image with `docker pull ghcr.io/deepmodeling/abacus:latest`. -FROM ubuntu:latest -RUN apt update && apt install -y --no-install-recommends libopenblas-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev g++ make cmake bc time sudo vim git +FROM ubuntu:22.04 +RUN apt update && apt install -y --no-install-recommends \ + libopenblas-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev \ + g++ make cmake bc time sudo vim git # If you wish to use the LLVM compiler, replace 'g++' above with 'clang libomp-dev'. -RUN GIT_SSL_NO_VERIFY=true git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && cd abacus-develop && cmake -B build && cmake --build build -j`nproc` && cmake --install build && cd .. && rm -rf abacus-develop + +ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \ + OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_btl_vader_single_copy_mechanism=none +RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ + cd abacus-develop && \ + cmake -B build && \ + cmake --build build -j`nproc` && \ + cmake --install build && \ + cd .. && rm -rf abacus-develop # If you have trouble cloning repo, replace "github.com" with "gitee.com". -ENV OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_btl_vader_single_copy_mechanism=none CMD mpirun --use-hwthread-cpus abacus # To run ABACUS built by this image with all available threads, execute `docker run -v : -w abacus`. From 989620d0aa9237b63e113c5823d79f9a8f459ee4 Mon Sep 17 00:00:00 2001 From: felix5572 Date: Fri, 8 Jul 2022 15:51:54 +0800 Subject: [PATCH 36/70] Build: refactor dev container --- Dockerfile.gnu | 76 +++++++++++--------------------------------------- 1 file changed, 17 insertions(+), 59 deletions(-) diff --git a/Dockerfile.gnu b/Dockerfile.gnu index 9f075db4ca..afbecd0937 100644 --- a/Dockerfile.gnu +++ b/Dockerfile.gnu @@ -1,59 +1,17 @@ -FROM debian:bullseye-slim - -RUN apt-get update && apt-get install -y --no-install-recommends libopenblas-dev liblapack-dev libscalapack-mpi-dev git g++ gfortran libssl-dev make cmake vim wget bc unzip python3-numpy -ENV OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_btl_vader_single_copy_mechanism=none - -ENV GIT_SSL_NO_VERIFY=1 TERM=xterm-256color - -RUN cd /tmp \ - && git clone https://github.com/USCiLab/cereal.git \ - && cp -r cereal/include /usr/local \ - && rm -rf cereal - -RUN cd /tmp \ - && wget https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2021.05.002/elpa-2021.05.002.tar.gz --no-check-certificate --quiet \ - && tar xzf elpa-2021.05.002.tar.gz && rm elpa-2021.05.002.tar.gz \ - && cd elpa-2021.05.002 && mkdir build && cd build \ - && ../configure CFLAGS="-O3 -march=native -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" \ - FCFLAGS="-O2 -mavx" --disable-avx512 \ - && make -j8 && make PREFIX=/usr/local install \ - && ln -s /usr/local/include/elpa-2021.05.002/elpa /usr/local/include/ \ - && cd /tmp && rm -rf elpa-2021.05.002 - -RUN cd /tmp \ - && wget http://www.fftw.org/fftw-3.3.9.tar.gz --no-check-certificate --quiet \ - && tar zxvf fftw-3.3.9.tar.gz \ - && cd fftw-3.3.9 \ - && ./configure --enable-mpi-fortran --enable-orterun-prefix-by-default FC=gfortran \ - && make -j8 && make PREFIX=/usr/local install \ - && cd /tmp && rm -rf fftw-3.3.9 && rm fftw-3.3.9.tar.gz - -RUN cd /tmp \ - && wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.9.1%2Bcpu.zip --no-check-certificate --quiet \ - && unzip libtorch-cxx11-abi-shared-with-deps-1.9.1+cpu.zip \ - && cp -r libtorch/include /usr/local \ - && cp -r libtorch/lib /usr/local \ - && cp -r libtorch/share /usr/local \ - && rm -rf libtorch - -RUN cd /tmp \ - && wget https://gitlab.com/libxc/libxc/-/archive/5.1.5/libxc-5.1.5.tar.gz --no-check-certificate --quiet \ - && tar xzf libxc-5.1.5.tar.gz \ - && cd libxc-5.1.5 \ - && mkdir build \ - && cmake -B build -DBUILD_TESTING=OFF \ - && cmake --build build \ - && cmake --install build \ - && cd /tmp \ - && rm -rf libxc-5.1.5 \ - && rm libxc-5.1.5.tar.gz - -RUN cd /tmp \ - && git clone https://github.com/llohse/libnpy.git \ - && cp libnpy/include/npy.hpp /usr/local/include \ - && rm -rf libnpy - -RUN cd /tmp \ - && git clone https://github.com/google/googletest.git \ - && cd googletest && cmake . && make install \ - && rm -rf googletest +FROM ubuntu:22.04 +RUN apt update && apt install -y --no-install-recommends \ + libopenblas-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev \ + libxc-dev libgtest-dev libgmock-dev \ + bc cmake git g++ make bc time sudo unzip vim wget + +ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \ + OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_btl_vader_single_copy_mechanism=none + +RUN git clone https://github.com/llohse/libnpy.git && \ + cp libnpy/include/npy.hpp /usr/local/include && \ + rm -r libnpy + +RUN wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.9.1%2Bcpu.zip --no-check-certificate --quiet && \ + unzip -q libtorch-cxx11-abi-shared-with-deps-1.9.1+cpu.zip && \ + cd libtorch && cp -r . /usr/local && \ + cd .. && rm -r libtorch From 776cce4cae6772f5d70d07aaca67b0303b15c807 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Fri, 8 Jul 2022 16:52:40 +0800 Subject: [PATCH 37/70] mgga in lcao : added some codes for stress HOWEVER force and stress are not finished yet --- source/module_gint/gint.cpp | 2 +- source/module_gint/gint.h | 12 ++++ source/module_gint/gint_tau.cpp | 56 +++++++++++++++--- source/module_gint/gint_tools.h | 11 +++- source/module_xc/xc_functional.cpp | 8 +-- source/src_lcao/FORCE_STRESS.cpp | 93 +++++++++++++++++++++++++++++- source/src_lcao/FORCE_STRESS.h | 4 ++ 7 files changed, 172 insertions(+), 14 deletions(-) diff --git a/source/module_gint/gint.cpp b/source/module_gint/gint.cpp index b4716f8c7e..a569d3b984 100644 --- a/source/module_gint/gint.cpp +++ b/source/module_gint/gint.cpp @@ -101,7 +101,7 @@ void Gint::cal_gint(Gint_inout *inout) this->gint_kernel_rho(na_grid, grid_index, delta_r, vindex, LD_pool, inout); delete[] vindex; } - else if(inout->job == Gint_Tools::job_type::tau) + else if(inout->job == Gint_Tools::job_type::tau || inout->job == Gint_Tools::job_type::crosstaus) { int* vindex = Gint_Tools::get_vindex(GlobalC::GridT.start_ind[grid_index], ncyz); this->gint_kernel_tau(na_grid, grid_index, delta_r, vindex, LD_pool, inout); diff --git a/source/module_gint/gint.h b/source/module_gint/gint.h index 05edc5f87f..54bc09b288 100644 --- a/source/module_gint/gint.h +++ b/source/module_gint/gint.h @@ -163,6 +163,18 @@ class Gint double** dpsiz_dm, double* rho); + void cal_meshball_crosstaus( + const int na_grid, + int* block_index, + int* vindex, + double** dpsix, + double** dpsiy, + double** dpsiz, + double** dpsix_dm, + double** dpsiy_dm, + double** dpsiz_dm, + double** crosstaus); + // dimension: [GlobalC::LNNR.nnrg] // save the < phi_0i | V | phi_Rj > in sparse H matrix. bool pvpR_alloc_flag = false; diff --git a/source/module_gint/gint_tau.cpp b/source/module_gint/gint_tau.cpp index 8d5e168b65..29a67bf443 100644 --- a/source/module_gint/gint_tau.cpp +++ b/source/module_gint/gint_tau.cpp @@ -98,12 +98,24 @@ void Gint::gint_kernel_tau( } //do sum_mu g_mu(r)psi_mu(r) to get electron density on grid - this->cal_meshball_tau( - na_grid, block_index, - vindex, - dpsir_ylm_x.ptr_2D, dpsir_ylm_y.ptr_2D, dpsir_ylm_z.ptr_2D, - dpsix_DM.ptr_2D, dpsiy_DM.ptr_2D, dpsiz_DM.ptr_2D, - inout->chr->kin_r[is]); + if(inout->job==Gint_Tools::job_type::tau) + { + this->cal_meshball_tau( + na_grid, block_index, + vindex, + dpsir_ylm_x.ptr_2D, dpsir_ylm_y.ptr_2D, dpsir_ylm_z.ptr_2D, + dpsix_DM.ptr_2D, dpsiy_DM.ptr_2D, dpsiz_DM.ptr_2D, + inout->chr->kin_r[is]); + } + else if(inout->job==Gint_Tools::job_type::crosstaus) + { + this->cal_meshball_crosstaus( + na_grid, block_index, + vindex, + dpsir_ylm_x.ptr_2D, dpsir_ylm_y.ptr_2D, dpsir_ylm_z.ptr_2D, + dpsix_DM.ptr_2D, dpsiy_DM.ptr_2D, dpsiz_DM.ptr_2D, + inout->crosstaus); + } } delete[] block_iw; delete[] block_index; @@ -139,4 +151,34 @@ void Gint::cal_meshball_tau( } } - +void Gint::cal_meshball_crosstaus( + const int na_grid, + int* block_index, + int* vindex, + double** dpsix, + double** dpsiy, + double** dpsiz, + double** dpsix_dm, + double** dpsiy_dm, + double** dpsiz_dm, + double** crosstaus) +{ + const int inc = 1; + // sum over mu to get density on grid + for(int ib=0; ibbxyz; ++ib) + { + double rxx=ddot_(&block_index[na_grid], dpsix[ib], &inc, dpsix_dm[ib], &inc); + double rxy=ddot_(&block_index[na_grid], dpsix[ib], &inc, dpsiy_dm[ib], &inc); + double rxz=ddot_(&block_index[na_grid], dpsix[ib], &inc, dpsiz_dm[ib], &inc); + double ryy=ddot_(&block_index[na_grid], dpsiy[ib], &inc, dpsiy_dm[ib], &inc); + double ryz=ddot_(&block_index[na_grid], dpsiy[ib], &inc, dpsiz_dm[ib], &inc); + double rzz=ddot_(&block_index[na_grid], dpsiz[ib], &inc, dpsiz_dm[ib], &inc); + const int grid = vindex[ib]; + crosstaus[ grid ][0] += rxx; + crosstaus[ grid ][1] += rxy; + crosstaus[ grid ][2] += rxz; + crosstaus[ grid ][3] += ryy; + crosstaus[ grid ][4] += ryz; + crosstaus[ grid ][5] += rzz; + } +} \ No newline at end of file diff --git a/source/module_gint/gint_tools.h b/source/module_gint/gint_tools.h index 2863ad5dee..d4eaac32a0 100644 --- a/source/module_gint/gint_tools.h +++ b/source/module_gint/gint_tools.h @@ -10,7 +10,7 @@ namespace Gint_Tools { - enum class job_type{vlocal, rho, force, tau, vlocal_meta}; + enum class job_type{vlocal, rho, force, tau, vlocal_meta, crosstaus}; //Hamiltonian, electron density, force, kinetic energy density, Hamiltonian for mGGA } @@ -24,6 +24,7 @@ class Gint_inout double*** DM; double* vl; double* vofk; + double** crosstaus; bool isforce; bool isstress; int ispin; @@ -44,6 +45,14 @@ class Gint_inout job = job_in; } + // crosstaus, multi-k + Gint_inout(double **DM_R_in, double** crosstaus_in, Gint_Tools::job_type job_in) + { + DM_R = DM_R_in; + crosstaus = crosstaus_in; + job = job_in; + } + // force, multi-k Gint_inout(double** DM_R_in, double* vl_in, bool isforce_in, bool isstress_in, diff --git a/source/module_xc/xc_functional.cpp b/source/module_xc/xc_functional.cpp index 77affddc09..9328be1751 100644 --- a/source/module_xc/xc_functional.cpp +++ b/source/module_xc/xc_functional.cpp @@ -143,9 +143,9 @@ void XC_Functional::set_xc_type(const std::string xc_func_in) std::cerr << "\n OPTX untested please test,"; } - if(func_type == 3 && GlobalV::BASIS_TYPE != "pw" && GlobalV::CAL_STRESS) + if(func_type == 3 && GlobalV::BASIS_TYPE != "pw" && (GlobalV::CAL_STRESS || GlobalV::CAL_FORCE)) { - ModuleBase::WARNING_QUIT("set_xc_type","mGGA stress not implemented for LCAO yet"); + ModuleBase::WARNING_QUIT("set_xc_type","mGGA stress & force not finished for LCAO yet"); } if(func_type == 4 && GlobalV::BASIS_TYPE == "pw") { @@ -216,7 +216,7 @@ std::vector XC_Functional::init_func(const int xc_polarized) for(int id : func_id) { - if( id == 406 ) // PBE0 + if( id == XC_HYB_GGA_XC_PBEH ) // PBE0 { add_func( XC_HYB_GGA_XC_PBEH ); double parameter_hse[3] = { GlobalC::exx_global.info.hybrid_alpha, @@ -224,7 +224,7 @@ std::vector XC_Functional::init_func(const int xc_polarized) GlobalC::exx_global.info.hse_omega }; xc_func_set_ext_params(&funcs.back(), parameter_hse); } - else if( id == 428 ) // HSE06 hybrid functional + else if( id == XC_HYB_GGA_XC_HSE06 ) // HSE06 hybrid functional { add_func( XC_HYB_GGA_XC_HSE06 ); double parameter_hse[3] = { GlobalC::exx_global.info.hybrid_alpha, diff --git a/source/src_lcao/FORCE_STRESS.cpp b/source/src_lcao/FORCE_STRESS.cpp index 6c63c5eba8..d81f371b67 100644 --- a/source/src_lcao/FORCE_STRESS.cpp +++ b/source/src_lcao/FORCE_STRESS.cpp @@ -105,8 +105,8 @@ void Force_Stress_LCAO::getForceStress( sigmaewa, sigmacc, sigmaxc); + this->stress_mgga(sigmaxc, loc, uhm); } - //-------------------------------------------------------- // implement four terms which needs integration //-------------------------------------------------------- @@ -827,9 +827,100 @@ void Force_Stress_LCAO::calStressPwPart( } //Exchange-correlation for PBE sc_pw.stress_gga(sigmaxc); + return; } +void Force_Stress_LCAO::stress_mgga(ModuleBase::matrix &sigmaxc, + Local_Orbital_Charge& loc, + LCAO_Hamilt &uhm) +{ + if(XC_Functional::get_func_type()==3) + { + double deband0 = 0.0; + double deband_aux = 0.0; + int ipol2xy[3][3]; + double sigma_mgga[3][3]; + double ***crosstaus; + crosstaus = new double**[GlobalV::NSPIN]; + + ipol2xy[0][0] = 0; + ipol2xy[0][1] = 1; + ipol2xy[0][2] = 2; + ipol2xy[1][0] = 1; + ipol2xy[1][1] = 3; + ipol2xy[1][2] = 4; + ipol2xy[2][0] = 2; + ipol2xy[2][1] = 4; + ipol2xy[2][2] = 5; + + for(int is = 0;isnrxx]; + for(int ir = 0;irnrxx; ir++) + { + crosstaus[is][ir] = new double [6]; + ModuleBase::GlobalFunc::ZEROS(crosstaus[is][ir],6); + } + Gint_inout inout(loc.DM_R, crosstaus[is], Gint_Tools::job_type::crosstaus); + uhm.GK.cal_gint(&inout); + } + + for(int is = 0; is < GlobalV::NSPIN; is++) + { + for (int ix = 0; ix < 3; ix++) + { + for (int iy = 0; iy < 3; iy++) + { + sigma_mgga[ix][iy] = 0.0; + for(int ir = 0;irnrxx;ir++) + { + double x = GlobalC::pot.vofk(is,ir) * crosstaus[is][ir][ipol2xy[ix][iy]]; + sigma_mgga[ix][iy] += x; + } + } + } + } + +#ifdef __MPI + for(int l = 0;l<3;l++) + { + for(int m = 0;m<3;m++) + { + Parallel_Reduce::reduce_double_all( sigma_mgga[l][m] ); + } + } +#endif + + for(int is = 0; is < GlobalV::NSPIN; is++) + { + for (int ir=0; irnrxx; ir++) + { + deband_aux += GlobalC::CHR.kin_r[is][ir] * GlobalC::pot.vofk(is,ir); + } + } + #ifdef __MPI + MPI_Allreduce(&deband_aux,&deband0,1,MPI_DOUBLE,MPI_SUM,POOL_WORLD); + #else + deband0 = deband_aux; + #endif + + for(int i=0;i<3;i++) + { + for(int j=0;j<3;j++) + { + sigmaxc(i,j) += sigma_mgga[i][j] * 2.0 / GlobalC::wfcpw->nxyz; + } + } + + for(int i=0;i<3;i++) + { + sigmaxc(i,i) += deband0 / GlobalC::rhopw->nxyz; + } + + } +} + #include "../module_base/mathzone.h" //do symmetry for total force void Force_Stress_LCAO::forceSymmetry(ModuleBase::matrix& fcs) diff --git a/source/src_lcao/FORCE_STRESS.h b/source/src_lcao/FORCE_STRESS.h index 1efa0d355a..f6464a544f 100644 --- a/source/src_lcao/FORCE_STRESS.h +++ b/source/src_lcao/FORCE_STRESS.h @@ -88,6 +88,10 @@ class Force_Stress_LCAO ModuleBase::matrix &sigmaewa, ModuleBase::matrix &sigmacc, ModuleBase::matrix &sigmaxc); + + void stress_mgga(ModuleBase::matrix &sigmaxc, + Local_Orbital_Charge& loc, + LCAO_Hamilt &uhm); static double force_invalid_threshold_ev; static double output_acc; // control the accuracy From 7baaa91347357986f9c2c352e8ad26f0f695c7f7 Mon Sep 17 00:00:00 2001 From: felix5572 Date: Fri, 8 Jul 2022 16:30:07 +0800 Subject: [PATCH 38/70] CI: use new image and limit OMP threads to 1 --- .github/workflows/test.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index a704d67fa4..075444f06b 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -22,5 +22,6 @@ jobs: - name: Test env: GTEST_COLOR: 'yes' + OMP_NUM_THREADS: '1' run: | cmake --build build --target test ARGS="-V" From 6333de171b59e6cb0c99ef09f94512609a54dc99 Mon Sep 17 00:00:00 2001 From: felix5572 Date: Sat, 9 Jul 2022 20:09:15 +0800 Subject: [PATCH 39/70] Build: remove downloaded file --- .github/workflows/test.yml | 2 +- Dockerfile.gnu | 5 +++-- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 075444f06b..a76c8d94ad 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -22,6 +22,6 @@ jobs: - name: Test env: GTEST_COLOR: 'yes' - OMP_NUM_THREADS: '1' + # OMP_NUM_THREADS: '1' run: | cmake --build build --target test ARGS="-V" diff --git a/Dockerfile.gnu b/Dockerfile.gnu index afbecd0937..12160c3965 100644 --- a/Dockerfile.gnu +++ b/Dockerfile.gnu @@ -11,7 +11,8 @@ RUN git clone https://github.com/llohse/libnpy.git && \ cp libnpy/include/npy.hpp /usr/local/include && \ rm -r libnpy -RUN wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.9.1%2Bcpu.zip --no-check-certificate --quiet && \ - unzip -q libtorch-cxx11-abi-shared-with-deps-1.9.1+cpu.zip && \ +RUN wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.9.1%2Bcpu.zip \ + --no-check-certificate --quiet -O libtorch.zip && \ + unzip -q libtorch.zip && rm libtorch.zip && \ cd libtorch && cp -r . /usr/local && \ cd .. && rm -r libtorch From ada4dab2a48f67578b469007e90f1892733039af Mon Sep 17 00:00:00 2001 From: xingliang Date: Fri, 8 Jul 2022 18:37:39 +0800 Subject: [PATCH 40/70] fix(symmetry):remove space group with translation in rho_symmetry --- source/module_symmetry/symmetry.cpp | 15 ++++++------ tests/integrate/110_PW_SY/INPUT | 23 +++++++++++++++++++ tests/integrate/110_PW_SY/KPT | 4 ++++ tests/integrate/110_PW_SY/STRU | 34 ++++++++++++++++++++++++++++ tests/integrate/110_PW_SY/jd | 1 + tests/integrate/110_PW_SY/result.ref | 3 +++ tests/integrate/CASES | 1 + 7 files changed, 74 insertions(+), 7 deletions(-) create mode 100644 tests/integrate/110_PW_SY/INPUT create mode 100644 tests/integrate/110_PW_SY/KPT create mode 100644 tests/integrate/110_PW_SY/STRU create mode 100644 tests/integrate/110_PW_SY/jd create mode 100644 tests/integrate/110_PW_SY/result.ref diff --git a/source/module_symmetry/symmetry.cpp b/source/module_symmetry/symmetry.cpp index ce1daed2a2..77171ff7cc 100644 --- a/source/module_symmetry/symmetry.cpp +++ b/source/module_symmetry/symmetry.cpp @@ -148,7 +148,7 @@ void Symmetry::analy_sys(const UnitCell_pseudo &ucell, std::ofstream &ofs_runnin for(int k=0; k<3; ++k) { this->check_translation( newpos[iat*3+k], -floor(newpos[iat*3+k])); - this->check_boundary( this->newpos[iat*3+k] ); + this->check_boundary( this->newpos[iat*3+k] ); } // std::cout << " newpos = " << newpos[3*iat] << " " << newpos[3*iat+1] << " " << newpos[3*iat+2] << std::endl; // GlobalV::ofs_running << " newpos = " << newpos[3*iat] << " " << newpos[3*iat+1] << " " << newpos[3*iat+2] << std::endl; @@ -1265,7 +1265,7 @@ void Symmetry::checksym(ModuleBase::Matrix3 &s, ModuleBase::Vector3 >r //------------------------------------ for (int j = istart[it]; j < istart[it] + na[it]; ++j) { - this->check_boundary(pos[j*3+1]); + this->check_boundary(pos[j*3+0]); this->check_boundary(pos[j*3+1]); this->check_boundary(pos[j*3+2]); } @@ -1283,7 +1283,7 @@ void Symmetry::checksym(ModuleBase::Matrix3 &s, ModuleBase::Vector3 >r const int xx=j*3; const int yy=j*3+1; const int zz=j*3+2; - + rotpos[xx] = pos[xx] * s.e11 + pos[yy] * s.e21 @@ -1445,10 +1445,11 @@ void Symmetry::rho_symmetry( double *rho, int count_fft = 0; for (int i=0; isymflag_fft[i] = true; diff --git a/tests/integrate/110_PW_SY/INPUT b/tests/integrate/110_PW_SY/INPUT new file mode 100644 index 0000000000..b906593706 --- /dev/null +++ b/tests/integrate/110_PW_SY/INPUT @@ -0,0 +1,23 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + diff --git a/tests/integrate/110_PW_SY/KPT b/tests/integrate/110_PW_SY/KPT new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ b/tests/integrate/110_PW_SY/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/110_PW_SY/STRU b/tests/integrate/110_PW_SY/STRU new file mode 100644 index 0000000000..401123c276 --- /dev/null +++ b/tests/integrate/110_PW_SY/STRU @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Si 14.000 Si_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +1.0 + +LATTICE_VECTORS + 10.20000 10.20000 0.00000 + 10.20000 0.00000 10.20000 + 0.00000 10.20000 10.20000 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +16 + 0.0000000 0.0000000 0.0000000 1 1 1 + 0.1250000 0.1250000 0.1250000 1 1 1 + 0.0000000 0.0000000 0.5000000 1 1 1 + 0.1250000 0.1250000 0.6250000 1 1 1 + 0.0000000 0.5000000 0.0000000 1 1 1 + 0.1250000 0.6250000 0.1250000 1 1 1 + 0.0000000 0.5000000 0.5000000 1 1 1 + 0.1250000 0.6250000 0.6250000 1 1 1 + 0.5000000 0.0000000 0.0000000 1 1 1 + 0.6250000 0.1250000 0.1250000 1 1 1 + 0.5000000 0.0000000 0.5000000 1 1 1 + 0.6250000 0.1250000 0.6250000 1 1 1 + 0.5000000 0.5000000 0.0000000 1 1 1 + 0.6250000 0.6250000 0.1250000 1 1 1 + 0.5000000 0.5000000 0.5000000 1 1 1 + 0.6250000 0.6250000 0.6250000 1 1 1 + diff --git a/tests/integrate/110_PW_SY/jd b/tests/integrate/110_PW_SY/jd new file mode 100644 index 0000000000..7ba78c0cf8 --- /dev/null +++ b/tests/integrate/110_PW_SY/jd @@ -0,0 +1 @@ +Func:PW/mixing_type=pulay,symmetry=1; Sys:Si16 Ref:energy diff --git a/tests/integrate/110_PW_SY/result.ref b/tests/integrate/110_PW_SY/result.ref new file mode 100644 index 0000000000..26c48955c6 --- /dev/null +++ b/tests/integrate/110_PW_SY/result.ref @@ -0,0 +1,3 @@ +etotref -1713.7224461739360777 +etotperatomref -107.1076528859 +totaltimeref +21.14977 diff --git a/tests/integrate/CASES b/tests/integrate/CASES index 1546ea40c5..7f2451ee10 100644 --- a/tests/integrate/CASES +++ b/tests/integrate/CASES @@ -45,6 +45,7 @@ 109_PW_CR_fix_c 109_PW_CR_fix_volume 109_PW_CR_moveatoms +110_PW_SY 110_PW_SY_symmetry 111_PW_elec_add 111_PW_elec_minus From 6a820f8b6416258444b000fb6694ffa228c1e7b2 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Mon, 11 Jul 2022 12:59:22 +0800 Subject: [PATCH 41/70] Fix: nscf for HSE calculation --- source/module_esolver/esolver_ks_lcao_elec.cpp | 17 +++++++++-------- .../exx_abfs-parallel-distribute-htime.cpp | 2 ++ 2 files changed, 11 insertions(+), 8 deletions(-) diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index 6dc31f6624..be08d6407c 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -201,7 +201,15 @@ namespace ModuleESolver } } #endif + ModuleBase::timer::tick("ESolver_KS_LCAO", "beforesolver"); + + } + void ESolver_KS_LCAO::beforescf(int istep) + { + ModuleBase::TITLE("ESolver_KS_LCAO", "beforescf"); + ModuleBase::timer::tick("ESolver_KS_LCAO", "beforescf"); + this->beforesolver(istep); //Peize Lin add 2016-12-03 #ifdef __MPI if(Exx_Global::Hybrid_Type::No != GlobalC::exx_global.info.hybrid_type) @@ -216,18 +224,11 @@ namespace ModuleESolver { Exx_Opt_Orb exx_opt_orb; exx_opt_orb.generate_matrix(); - ModuleBase::timer::tick("LOOP_ions", "opt_ions"); + ModuleBase::timer::tick("ESolver_KS_LCAO", "beforescf"); return; } } - } #endif - - void ESolver_KS_LCAO::beforescf(int istep) - { - ModuleBase::TITLE("ESolver_KS_LCAO", "beforescf"); - ModuleBase::timer::tick("ESolver_KS_LCAO", "beforescf"); - this->beforesolver(istep); // 1. calculate ewald energy. // mohan update 2021-02-25 H_Ewald_pw::compute_ewald(GlobalC::ucell, GlobalC::rhopw); diff --git a/source/src_ri/exx_abfs-parallel-distribute-htime.cpp b/source/src_ri/exx_abfs-parallel-distribute-htime.cpp index 09b378a3ad..67ff1b1f74 100644 --- a/source/src_ri/exx_abfs-parallel-distribute-htime.cpp +++ b/source/src_ri/exx_abfs-parallel-distribute-htime.cpp @@ -41,7 +41,9 @@ std::vector Exx_Abfs::Parallel::Distribute::Htime::cal_Nadj( { set> boxp; for( const auto & box : adj_i.second ) + { boxp.insert( box % Born_von_Karman_period ); + } Nadj[iat] += boxp.size(); } } From 509f95fda652c93fab24e99747b12aef084bed1c Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Mon, 11 Jul 2022 13:02:48 +0800 Subject: [PATCH 42/70] output: delete an unwanted output line in log file --- source/src_pw/klist.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/source/src_pw/klist.cpp b/source/src_pw/klist.cpp index 792344c7e8..28f9d1ef98 100644 --- a/source/src_pw/klist.cpp +++ b/source/src_pw/klist.cpp @@ -252,8 +252,6 @@ bool K_Vectors::read_kpoints(const std::string &fn) return 0; } - GlobalV::ofs_running << "is_mp : " << is_mp << std::endl; - ifk >> nmp[0] >> nmp[1] >> nmp[2]; ifk >> koffset[0] >> koffset[1] >> koffset[2]; From b332673a1cf57990b800789b7d8ae3e603124638 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Mon, 11 Jul 2022 14:29:30 +0800 Subject: [PATCH 43/70] fix xc unit test --- source/module_xc/test/test_xc.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/source/module_xc/test/test_xc.cpp b/source/module_xc/test/test_xc.cpp index a20a38d11b..2b2f5e7a71 100644 --- a/source/module_xc/test/test_xc.cpp +++ b/source/module_xc/test/test_xc.cpp @@ -11,6 +11,7 @@ namespace GlobalV { std::string BASIS_TYPE = ""; bool CAL_STRESS = 0; + int CAL_FORCE = 0; int NSPIN = 1; } From b621cd22c341d88caef7b08236f6f889163844dd Mon Sep 17 00:00:00 2001 From: dyzheng Date: Mon, 11 Jul 2022 15:20:50 +0800 Subject: [PATCH 44/70] Fix: labels incorrect in AFM calculation --- source/module_cell/unitcell_pseudo.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/source/module_cell/unitcell_pseudo.cpp b/source/module_cell/unitcell_pseudo.cpp index fc1b8105dd..ad7f5f6647 100644 --- a/source/module_cell/unitcell_pseudo.cpp +++ b/source/module_cell/unitcell_pseudo.cpp @@ -298,7 +298,7 @@ void UnitCell_pseudo::setup_cell( int abtype = 0; for(int it=0; it ModuleBase::MinZval.at(atoms[it].label)) + if(atoms[it].zv > ModuleBase::MinZval.at(atoms[it].psd)) { abtype += 1; if(abtype == 1) @@ -306,10 +306,10 @@ void UnitCell_pseudo::setup_cell( std::cout << "\n!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"< " << ModuleBase::MinZval.at(atoms[it].label); - std::cout<<" for " << atoms[it].label << ": " << ModuleBase::EleConfig.at(atoms[it].label) << std::endl; - log << " Warning: number valence electrons > " << ModuleBase::MinZval.at(atoms[it].label); - log << " for " << atoms[it].label << ": " << ModuleBase::EleConfig.at(atoms[it].label) << std::endl; + std::cout<<" Warning: number valence electrons > " << ModuleBase::MinZval.at(atoms[it].psd); + std::cout<<" for " << atoms[it].psd << ": " << ModuleBase::EleConfig.at(atoms[it].psd) << std::endl; + log << " Warning: number valence electrons > " << ModuleBase::MinZval.at(atoms[it].psd); + log << " for " << atoms[it].psd << ": " << ModuleBase::EleConfig.at(atoms[it].psd) << std::endl; } } if(abtype>0) @@ -321,7 +321,7 @@ void UnitCell_pseudo::setup_cell( ModuleBase::GlobalFunc::OUT(log,""); } } - + // setup GlobalV::NBANDS //this->cal_nelec(); From 26384049a760eb6b136c95488a03473b0faa270d Mon Sep 17 00:00:00 2001 From: dyzheng Date: Mon, 11 Jul 2022 07:50:36 +0000 Subject: [PATCH 45/70] Fix: UT for xc functional --- source/module_xc/test/test_xc.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/source/module_xc/test/test_xc.cpp b/source/module_xc/test/test_xc.cpp index a20a38d11b..2b2f5e7a71 100644 --- a/source/module_xc/test/test_xc.cpp +++ b/source/module_xc/test/test_xc.cpp @@ -11,6 +11,7 @@ namespace GlobalV { std::string BASIS_TYPE = ""; bool CAL_STRESS = 0; + int CAL_FORCE = 0; int NSPIN = 1; } From 097c2be86eb7e93f853d6d3fce77498ba3ce9414 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Mon, 11 Jul 2022 16:23:05 +0800 Subject: [PATCH 46/70] Fix: error for blps pp --- source/module_cell/unitcell_pseudo.cpp | 23 +++++++++++++---------- 1 file changed, 13 insertions(+), 10 deletions(-) diff --git a/source/module_cell/unitcell_pseudo.cpp b/source/module_cell/unitcell_pseudo.cpp index ad7f5f6647..5cca70629f 100644 --- a/source/module_cell/unitcell_pseudo.cpp +++ b/source/module_cell/unitcell_pseudo.cpp @@ -298,18 +298,21 @@ void UnitCell_pseudo::setup_cell( int abtype = 0; for(int it=0; it ModuleBase::MinZval.at(atoms[it].psd)) + if(ModuleBase::MinZval.find(atoms[it].psd) != ModuleBase::MinZval.end()) { - abtype += 1; - if(abtype == 1) + if(atoms[it].zv > ModuleBase::MinZval.at(atoms[it].psd)) { - std::cout << "\n!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!"< " << ModuleBase::MinZval.at(atoms[it].psd); + std::cout<<" for " << atoms[it].psd << ": " << ModuleBase::EleConfig.at(atoms[it].psd) << std::endl; + log << " Warning: number valence electrons > " << ModuleBase::MinZval.at(atoms[it].psd); + log << " for " << atoms[it].psd << ": " << ModuleBase::EleConfig.at(atoms[it].psd) << std::endl; } - std::cout<<" Warning: number valence electrons > " << ModuleBase::MinZval.at(atoms[it].psd); - std::cout<<" for " << atoms[it].psd << ": " << ModuleBase::EleConfig.at(atoms[it].psd) << std::endl; - log << " Warning: number valence electrons > " << ModuleBase::MinZval.at(atoms[it].psd); - log << " for " << atoms[it].psd << ": " << ModuleBase::EleConfig.at(atoms[it].psd) << std::endl; } } if(abtype>0) @@ -321,7 +324,7 @@ void UnitCell_pseudo::setup_cell( ModuleBase::GlobalFunc::OUT(log,""); } } - + // setup GlobalV::NBANDS //this->cal_nelec(); From a499da47a471fad83a36c1e6ffa34c13cb5ce11a Mon Sep 17 00:00:00 2001 From: caic99 Date: Tue, 12 Jul 2022 14:01:59 +0800 Subject: [PATCH 47/70] Build: refactor cereal module --- CMakeLists.txt | 2 +- docs/install.md | 2 +- modules/FindCereal.cmake | 16 ++++++++-------- 3 files changed, 10 insertions(+), 10 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index dcc7d4543a..b84252064f 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -34,7 +34,7 @@ add_compile_options(-O2 -g) add_compile_options(-Wno-write-strings) find_package(Cereal REQUIRED) -include_directories(${Cereal_INCLUDE_DIR}) +include_directories(${CEREAL_INCLUDE_DIR}) add_compile_definitions(USE_CEREAL_SERIALIZATION) find_package(ELPA REQUIRED) diff --git a/docs/install.md b/docs/install.md index 9b3fc2e8b5..5f0a560145 100644 --- a/docs/install.md +++ b/docs/install.md @@ -82,7 +82,7 @@ cmake -B build -DCMAKE_INSTALL_PREFIX=${ABACUS_BIN_PATH} ``` You can provide path of each dependent package if the package cannot be automatically found by cmake. -Keys `LAPACK_DIR`, `SCALAPACK_DIR`, `ELPA_DIR`, `FFTW3_DIR`, `CEREAL_INCLUDEDIR`, `MPI_CXX_COMPILER` and `MKLROOT` are currently available to specify. +Keys `LAPACK_DIR`, `SCALAPACK_DIR`, `ELPA_DIR`, `FFTW3_DIR`, `CEREAL_INCLUDE_DIR`, `MPI_CXX_COMPILER` and `MKLROOT` are currently available to specify. For example: ```bash diff --git a/modules/FindCereal.cmake b/modules/FindCereal.cmake index 5c4c089014..470779b7dc 100644 --- a/modules/FindCereal.cmake +++ b/modules/FindCereal.cmake @@ -4,26 +4,26 @@ # # CEREAL_FOUND - True if cereal is found. # CEREAL_INCLUDE_DIR - Where to find cereal headers. -# -find_path(Cereal_INCLUDE_DIR +find_path(CEREAL_INCLUDE_DIR cereal/cereal.hpp HINTS ${CEREAL_INCLUDE_DIR} + HINTS ${Cereal_INCLUDE_DIR} ) -if(NOT Cereal_INCLUDE_DIR) +if(NOT CEREAL_INCLUDE_DIR) include(FetchContent) FetchContent_Declare( cereal - GIT_REPOSITORY https://github.com.cnpmjs.org/USCiLab/cereal.git - # URL https://github.com/USCiLab/cereal/archive/refs/tags/v1.3.0.tar.gz + URL https://github.com/USCiLab/cereal/archive/refs/tags/v1.3.0.tar.gz ) - set(Cereal_INCLUDE_DIR ${cereal_SOURCE_DIR}) + FetchContent_Populate(cereal) + set(CEREAL_INCLUDE_DIR ${cereal_SOURCE_DIR}) endif() # Handle the QUIET and REQUIRED arguments and # set Cereal_FOUND to TRUE if all variables are non-zero. include(FindPackageHandleStandardArgs) -find_package_handle_standard_args(Cereal DEFAULT_MSG Cereal_INCLUDE_DIR) +find_package_handle_standard_args(Cereal DEFAULT_MSG CEREAL_INCLUDE_DIR) # Copy the results to the output variables and target. -mark_as_advanced(Cereal_INCLUDE_DIR) +mark_as_advanced(CEREAL_INCLUDE_DIR) From 2371f94689799fe0edada8f1c927b3132d354582 Mon Sep 17 00:00:00 2001 From: caic99 Date: Tue, 12 Jul 2022 14:19:37 +0800 Subject: [PATCH 48/70] Test(integrate): add omp thread number support --- tests/integrate/Autotest.sh | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) diff --git a/tests/integrate/Autotest.sh b/tests/integrate/Autotest.sh index 268973edb5..e273fed663 100755 --- a/tests/integrate/Autotest.sh +++ b/tests/integrate/Autotest.sh @@ -2,7 +2,7 @@ # ABACUS executable path abacus=abacus -# number of mpi processes +# number of MPI processes np=4 # threshold with unit: eV threshold=0.0000001 @@ -26,9 +26,17 @@ do esac done +# number of OpenMP threads +nt=$OMP_NUM_THREADS +if [[ -z "$nt" ]]; then + nt=$(expr `nproc` / ${np}) + export OMP_NUM_THREADS=${nt} +fi + echo "-----AUTO TESTS OF ABACUS ------" -echo "ABACUS path: $abacus"; -echo "Number of cores: $np"; +echo "ABACUS path: $abacus" +echo "Number of processes: $np" +echo "Number of threads: $nt" echo "Test accuracy: $threshold eV" echo "Check accuaracy: $ca" echo "Test cases: $case" From 18c01005881998896a323df32a9da75cac2c59a1 Mon Sep 17 00:00:00 2001 From: caic99 Date: Tue, 12 Jul 2022 14:24:26 +0800 Subject: [PATCH 49/70] Build: add python3 to test image --- Dockerfile.gnu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Dockerfile.gnu b/Dockerfile.gnu index 12160c3965..4671c2d4be 100644 --- a/Dockerfile.gnu +++ b/Dockerfile.gnu @@ -1,7 +1,7 @@ FROM ubuntu:22.04 RUN apt update && apt install -y --no-install-recommends \ libopenblas-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev \ - libxc-dev libgtest-dev libgmock-dev \ + libxc-dev libgtest-dev libgmock-dev python3-numpy \ bc cmake git g++ make bc time sudo unzip vim wget ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \ From 7806346e8cb671e085f7e0481b904c8670010621 Mon Sep 17 00:00:00 2001 From: caic99 Date: Tue, 12 Jul 2022 16:03:53 +0800 Subject: [PATCH 50/70] CI: add thread limit --- .github/workflows/test.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index a76c8d94ad..5789aa9235 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -22,6 +22,6 @@ jobs: - name: Test env: GTEST_COLOR: 'yes' - # OMP_NUM_THREADS: '1' + OMP_NUM_THREADS: '2' run: | cmake --build build --target test ARGS="-V" From 2cd7f8d90235c11a72d5ae47381be10d2802ad0c Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Wed, 13 Jul 2022 11:27:19 +0800 Subject: [PATCH 51/70] Fix: cereal include path of downloaded source --- modules/FindCereal.cmake | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules/FindCereal.cmake b/modules/FindCereal.cmake index 470779b7dc..e32f94711a 100644 --- a/modules/FindCereal.cmake +++ b/modules/FindCereal.cmake @@ -18,7 +18,7 @@ if(NOT CEREAL_INCLUDE_DIR) URL https://github.com/USCiLab/cereal/archive/refs/tags/v1.3.0.tar.gz ) FetchContent_Populate(cereal) - set(CEREAL_INCLUDE_DIR ${cereal_SOURCE_DIR}) + set(CEREAL_INCLUDE_DIR ${cereal_SOURCE_DIR}/include) endif() # Handle the QUIET and REQUIRED arguments and # set Cereal_FOUND to TRUE if all variables are non-zero. From 451ae61ae29da25b61384d8f19f0ef4feab6369f Mon Sep 17 00:00:00 2001 From: pxlxingliang <91927439+pxlxingliang@users.noreply.github.com> Date: Wed, 13 Jul 2022 15:40:03 +0800 Subject: [PATCH 52/70] test(integrate): use awk to implement sum_file in catch_properties.sh (#1069) * fix(symmetry):remove space group with translation in rho_symmetry * test(integrate): use awk to realize sum_file in catch_properties.sh --- tests/integrate/307_NO_GO_OH/result.ref | 10 ++++---- tests/integrate/313_NO_GO_mulliken/result.ref | 8 +++---- tests/integrate/tools/catch_properties.sh | 23 +++++++++---------- 3 files changed, 20 insertions(+), 21 deletions(-) diff --git a/tests/integrate/307_NO_GO_OH/result.ref b/tests/integrate/307_NO_GO_OH/result.ref index 2c6fe14d86..a0419e7ce7 100644 --- a/tests/integrate/307_NO_GO_OH/result.ref +++ b/tests/integrate/307_NO_GO_OH/result.ref @@ -1,5 +1,5 @@ -etotref -204.5417148290842 -etotperatomref -102.2708574145 -totalHmatrix 41.211837 -totalSmatrix 55.710272 -totaltimeref 1.7062 +etotref -204.5955834376492 +etotperatomref -102.2977917188 +totalHmatrix 41.193689 +totalSmatrix 55.710273 +totaltimeref 3.7252 \ No newline at end of file diff --git a/tests/integrate/313_NO_GO_mulliken/result.ref b/tests/integrate/313_NO_GO_mulliken/result.ref index 2727d0344e..d3addbaade 100644 --- a/tests/integrate/313_NO_GO_mulliken/result.ref +++ b/tests/integrate/313_NO_GO_mulliken/result.ref @@ -1,4 +1,4 @@ -etotref -31.72917767963873 -etotperatomref -15.8645888398 -mulliken.txt 21.055438 -totaltimeref 0.46631 +etotref -31.74264435040596 +etotperatomref -15.8713221752 +mulliken.txt 22.083892 +totaltimeref 0.50991 \ No newline at end of file diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index 3a7044f6ad..af921b6006 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -1,21 +1,20 @@ #!/bin/bash sum_file(){ - line=`grep -vc '^$' $1` inc=1 if ! test -z $2; then inc=$2 - fi - sum=0.0 - for (( num=1 ; num<=$line ; num+=$inc ));do - value_line=(` sed -n "$num p" $1 | head -n1 `) - colume=`echo ${#value_line[@]}` - for (( col=0 ; col<$colume ; col++ ));do - value=`echo ${value_line[$col]}` - sum=`awk 'BEGIN {x='$sum';y='$value';printf "%.6f\n",x+sqrt(y*y)}'` - done - done - echo $sum + fi + + awk -v each=$inc -F '[ (),]' 'BEGIN {sum=0.0;line=1} + { + if(NR==line) + { + for(i=1;i<=NF;i++) {sum+=sqrt($i*$i)}; + line+=each + } + } + END {printf "%.6f", sum}' $1 } #answer=`sum_file test.txt` #echo $answer From 399f64113a7662dd78ea56624f8986072457cb8a Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Wed, 13 Jul 2022 16:55:02 +0800 Subject: [PATCH 53/70] docs: improve dos, add BSSE and wfc in example dir --- docs/examples/BSSE.md | 171 ++++++++++++++++++++++++++++++++++ docs/examples/dos.md | 10 +- docs/examples/wavefunction.md | 27 ++++++ 3 files changed, 205 insertions(+), 3 deletions(-) create mode 100644 docs/examples/BSSE.md create mode 100644 docs/examples/wavefunction.md diff --git a/docs/examples/BSSE.md b/docs/examples/BSSE.md new file mode 100644 index 0000000000..640b755e2f --- /dev/null +++ b/docs/examples/BSSE.md @@ -0,0 +1,171 @@ +# BSSE + +[back to main page](../../README.md) + +An empty atom is defined in the `STRU` file when an element name contains the "empty" suffix, such as "H_empty" in the following example: calculating the molecular formation energy of H$_2$O by using the BSSE (Basis Set Superposition Errors) method. + +$$ +\Delta E(\text{H}_2\text{O}) = E(\text{H}_2\text{O}) - E(\text{O}) - E(\text{H}^1) - E(\text{H}^2) +$$ + +## $E(\text{H}_2\text{O})$ + +``` +ntype 2 +``` +``` +ATOMIC_SPECIES +H 1.008 H_ONCV_PBE-1.0.upf +O 15.9994 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_8au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS +20 0 0 +0 20 0 +0 0 20 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) + +H +0.5 +2 +0.9584 0.0000 0.0000 0 0 0 +-0.2392 0.9281 0.0000 0 0 0 + +O +0.5 +1 +0.0000 0.0000 0.0000 0 0 0 +``` + +## $E(\text{O})$ + +``` +ntype 2 +``` +``` +ATOMIC_SPECIES +H_empty 1.008 H_ONCV_PBE-1.0.upf +O 15.9994 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_8au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS +20 0 0 +0 20 0 +0 0 20 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) + +H_empty +0.5 +2 +0.9584 0.0000 0.0000 0 0 0 +-0.2392 0.9281 0.0000 0 0 0 + +O +0.5 +1 +0.0000 0.0000 0.0000 0 0 0 +``` + +## $E(\text{H}^1)$ + +``` +ntype 3 +``` +``` +ATOMIC_SPECIES +H 1.008 H_ONCV_PBE-1.0.upf +H_empty_2 1.008 H_ONCV_PBE-1.0.upf +O_empty 15.9994 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_8au_60Ry_2s1p.orb +H_gga_8au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS +20 0 0 +0 20 0 +0 0 20 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) + +H +0.5 +1 +0.9584 0.0000 0.0000 0 0 0 + +H_empty_2 +0.5 +1 +-0.2392 0.9281 0.0000 0 0 0 + +O_empty +0.5 +1 +0.0000 0.0000 0.0000 0 0 0 +``` + +## $E(\text{H}^2)$ + +``` +ntype 3 +``` +``` +ATOMIC_SPECIES +H_empty_1 1.008 H_ONCV_PBE-1.0.upf +H 1.008 H_ONCV_PBE-1.0.upf +O_empty 15.9994 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_8au_60Ry_2s1p.orb +H_gga_8au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS +20 0 0 +0 20 0 +0 0 20 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) + +H_empty_1 +0.5 +1 +0.9584 0.0000 0.0000 0 0 0 + +H +0.5 +1 +-0.2392 0.9281 0.0000 0 0 0 + +O_empty +0.5 +1 +0.0000 0.0000 0.0000 0 0 0 +``` + +[back to top](#BSSE) \ No newline at end of file diff --git a/docs/examples/dos.md b/docs/examples/dos.md index 14a097ee65..465f3090e5 100644 --- a/docs/examples/dos.md +++ b/docs/examples/dos.md @@ -1,8 +1,10 @@ -# DOS, wave functions +# Density_of_states [back to main page](../../README.md) -The main task of this example is to calculate the density of states (DOS) of the system. At first, do a ground-state energy calculation as in [this example](#basic-lcao.md) ***with one additional keyword in the INPUT file***: +# DOS + +The main task of this example is to calculate the density of states (DOS) of the system. At first, do a ground-state energy calculation ***with one additional keyword in the INPUT file***: ``` out_chg 1 @@ -72,6 +74,8 @@ Gamma ``` Run the program, and you will see a file named DOS1_smearing.dat in the output directory. The first two columns in the file are the energy and DOS, respectively.Plot file DOS1_smearing.dat with graphing software, and you’ll get the DOS. +# PDOS + Along with the DOS1_smearing.dat file, we also produce the projected density of states (PDOS) in a file called PDOS. The PDOS file starts with number of atomic orbitals in the system, then a list of energy values, such as: @@ -102,4 +106,4 @@ The rest of the fileis arranged in sections, each section with a header such as ``` which tells the atom and symmetry of the current atomic orbital, and followed by the PDOS values. The values can thus be plotted against the energies. -[back to top](#dos,-wave-functions) \ No newline at end of file +[back to top](#Density_of_states) \ No newline at end of file diff --git a/docs/examples/wavefunction.md b/docs/examples/wavefunction.md new file mode 100644 index 0000000000..cd893531e0 --- /dev/null +++ b/docs/examples/wavefunction.md @@ -0,0 +1,27 @@ +# Wave functions + +[back to main page](../../README.md) + + +ABACUS is able to output electron wave functions in both PW and LCAO basis calculations. One only needs to do a ground-state energy calculation ***with one additional keyword in the INPUT file***: + +``` +out_wfc_pw 1 +``` +for PW basis calculation, and + +``` +out_wfc_lcao 1 +``` +for LCAO basis calculation. + +In the PW basis case, the wave function is output in a file called `WAVEFUNC1.txt`. In the LCAO basis case, several `LOWF_K_#.dat` files will be output in multi-k calculation and `LOWF_GAMMA_S1.dat` in gamma-only calculation. One can also choose to output real-space wave function in PW basis calculation with the ***key word***: + +``` +out_wfc_r 1 +``` + +After calculation, an additional directory named `wfc_realspace` will appear in the `OUT.$system` directory. + + +[back to top](#Wavefunction) \ No newline at end of file From cb1a99006dbb21d6048835bdab5d8e03aa11a0e6 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Wed, 13 Jul 2022 18:25:40 +0800 Subject: [PATCH 54/70] Fix: print psi in nscf calculation for LCAO code --- source/module_elecstate/elecstate.h | 9 +++++++++ source/module_elecstate/elecstate_lcao.cpp | 19 +++++++++++++++++++ source/module_elecstate/elecstate_lcao.h | 3 +++ source/module_hsolver/hsolver_lcao.cpp | 5 +++++ source/src_lcao/local_orbital_wfc.cpp | 2 +- 5 files changed, 37 insertions(+), 1 deletion(-) diff --git a/source/module_elecstate/elecstate.h b/source/module_elecstate/elecstate.h index fe222c193d..37d23874cf 100644 --- a/source/module_elecstate/elecstate.h +++ b/source/module_elecstate/elecstate.h @@ -54,6 +54,15 @@ class ElecState // calculate wg from ekb virtual void calculate_weights(void); + virtual void print_psi(const psi::Psi& psi_in) + { + return; + } + virtual void print_psi(const psi::Psi>& psi_in) + { + return; + } + // pointer to charge density Charge *charge = nullptr; // pointer to k points lists diff --git a/source/module_elecstate/elecstate_lcao.cpp b/source/module_elecstate/elecstate_lcao.cpp index 3d6aa0bec1..ee94ed3c63 100644 --- a/source/module_elecstate/elecstate_lcao.cpp +++ b/source/module_elecstate/elecstate_lcao.cpp @@ -147,4 +147,23 @@ void ElecStateLCAO::psiToRho(const psi::Psi& psi) return; } +void ElecStateLCAO::print_psi(const psi::Psi& psi_in) +{ + if(!ElecStateLCAO::out_wfc_lcao) return; + + // output but not do "2d-to-grid" conversion + double** wfc_grid = nullptr; + this->lowf->wfc_2d_to_grid(ElecStateLCAO::out_wfc_lcao, psi_in.get_pointer(), wfc_grid, this->ekb, this->wg); + return; +} +void ElecStateLCAO::print_psi(const psi::Psi>& psi_in) +{ + if(!ElecStateLCAO::out_wfc_lcao) return; + + // output but not do "2d-to-grid" conversion + std::complex** wfc_grid = nullptr; + this->lowf->wfc_2d_to_grid(ElecStateLCAO::out_wfc_lcao, psi_in.get_pointer(), wfc_grid, psi_in.get_current_k(), this->ekb, this->wg); + return; +} + } // namespace elecstate \ No newline at end of file diff --git a/source/module_elecstate/elecstate_lcao.h b/source/module_elecstate/elecstate_lcao.h index 7c9035ec1d..cfadb4e627 100644 --- a/source/module_elecstate/elecstate_lcao.h +++ b/source/module_elecstate/elecstate_lcao.h @@ -37,6 +37,9 @@ class ElecStateLCAO : public ElecState // update charge density for next scf step // void getNewRho() override; + virtual void print_psi(const psi::Psi& psi_in)override; + virtual void print_psi(const psi::Psi>& psi_in)override; + static int out_wfc_lcao; private: diff --git a/source/module_hsolver/hsolver_lcao.cpp b/source/module_hsolver/hsolver_lcao.cpp index 8f5c05af7c..ce58eb31a3 100644 --- a/source/module_hsolver/hsolver_lcao.cpp +++ b/source/module_hsolver/hsolver_lcao.cpp @@ -71,6 +71,11 @@ void HSolverLCAO::solveTemplate(hamilt::Hamilt* pHamilt, psi::Psi& psi, elecs /// solve eigenvector and eigenvalue for H(k) double* p_eigenvalues = &(pes->ekb(ik, 0)); this->hamiltSolvePsiK(pHamilt, psi, p_eigenvalues); + + if(skip_charge) + { + pes->print_psi(psi); + } } if (this->method != "genelpa" && this->method != "scalapack_gvx") diff --git a/source/src_lcao/local_orbital_wfc.cpp b/source/src_lcao/local_orbital_wfc.cpp index 6b8b83c109..18bdfdc47d 100644 --- a/source/src_lcao/local_orbital_wfc.cpp +++ b/source/src_lcao/local_orbital_wfc.cpp @@ -301,7 +301,7 @@ void Local_Orbital_wfc::wfc_2d_to_grid( if (out_wfc_lcao && myid == 0) { std::stringstream ss; - ss << GlobalV::global_readin_dir << "LOWF_K_" << ik + 1 << ".dat"; + ss << GlobalV::global_out_dir << "LOWF_K_" << ik + 1 << ".dat"; WF_Local::write_lowf_complex(ss.str(), ctot, ik, ekb, wg); for (int i = 0; i < GlobalV::NBANDS; i++) { From 5ee34077ec94311d124e7a40c12ef61b85470275 Mon Sep 17 00:00:00 2001 From: caic99 Date: Wed, 13 Jul 2022 18:26:10 +0800 Subject: [PATCH 55/70] Test: fix blas test ld setup error --- source/module_base/test/blas_connector_test.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/module_base/test/blas_connector_test.cpp b/source/module_base/test/blas_connector_test.cpp index 5b8e76014c..2c1db87627 100644 --- a/source/module_base/test/blas_connector_test.cpp +++ b/source/module_base/test/blas_connector_test.cpp @@ -157,7 +157,7 @@ TEST(blas_connector, dgemv_) { const int size_n = 4; const T alpha_const = 2; const T beta_const = 3; - const int lda = 5; + const int lda = size_m; const int incx = 1; const int incy = 1; std::array x_const_m, result_m, answer_m, c_dot_m{}; From 0eae389a02678d310ec1681b2a962b56f4ecfe74 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Wed, 13 Jul 2022 18:29:24 +0800 Subject: [PATCH 56/70] Fix: template init failure on clang (#1079) --- source/src_pw/sto_func.cpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/source/src_pw/sto_func.cpp b/source/src_pw/sto_func.cpp index c28dafc2f9..2e8fb6b959 100644 --- a/source/src_pw/sto_func.cpp +++ b/source/src_pw/sto_func.cpp @@ -1,10 +1,5 @@ #include "sto_func.h" #include "occupy.h" -//we only have two examples: REAL and float. -template class Sto_Func; -#ifdef __MIX_PRECISION -template class Sto_Func; -#endif template Sto_Func::Sto_Func() @@ -80,7 +75,7 @@ REAL Sto_Func:: fdlnfd(REAL e) else { REAL f = 1 / (1 + exp(e_mu)); - return (f * log(f) + (1.0-f) * log(1.0-f)); + return (f * log(f) + (1.0-f) * log(1.0-f)); } } @@ -97,7 +92,12 @@ REAL Sto_Func:: nfdlnfd(REAL e) else { REAL f = 1 / (1 + exp(ne_mu)); - return f * log(f) + (1-f) * log(1-f); + return f * log(f) + (1-f) * log(1-f); } } +//we only have two examples: REAL and float. +template class Sto_Func; +#ifdef __MIX_PRECISION +template class Sto_Func; +#endif From 6b3030e8825322114e9b227ee2061030d581cc3c Mon Sep 17 00:00:00 2001 From: dyzheng <49852742+dyzheng@users.noreply.github.com> Date: Wed, 13 Jul 2022 20:04:34 +0800 Subject: [PATCH 57/70] Revert "test(integrate): use awk to implement sum_file in catch_properties.sh (#1069)" This reverts commit 451ae61ae29da25b61384d8f19f0ef4feab6369f. --- tests/integrate/307_NO_GO_OH/result.ref | 10 ++++---- tests/integrate/313_NO_GO_mulliken/result.ref | 8 +++---- tests/integrate/tools/catch_properties.sh | 23 ++++++++++--------- 3 files changed, 21 insertions(+), 20 deletions(-) diff --git a/tests/integrate/307_NO_GO_OH/result.ref b/tests/integrate/307_NO_GO_OH/result.ref index a0419e7ce7..2c6fe14d86 100644 --- a/tests/integrate/307_NO_GO_OH/result.ref +++ b/tests/integrate/307_NO_GO_OH/result.ref @@ -1,5 +1,5 @@ -etotref -204.5955834376492 -etotperatomref -102.2977917188 -totalHmatrix 41.193689 -totalSmatrix 55.710273 -totaltimeref 3.7252 \ No newline at end of file +etotref -204.5417148290842 +etotperatomref -102.2708574145 +totalHmatrix 41.211837 +totalSmatrix 55.710272 +totaltimeref 1.7062 diff --git a/tests/integrate/313_NO_GO_mulliken/result.ref b/tests/integrate/313_NO_GO_mulliken/result.ref index d3addbaade..2727d0344e 100644 --- a/tests/integrate/313_NO_GO_mulliken/result.ref +++ b/tests/integrate/313_NO_GO_mulliken/result.ref @@ -1,4 +1,4 @@ -etotref -31.74264435040596 -etotperatomref -15.8713221752 -mulliken.txt 22.083892 -totaltimeref 0.50991 \ No newline at end of file +etotref -31.72917767963873 +etotperatomref -15.8645888398 +mulliken.txt 21.055438 +totaltimeref 0.46631 diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index af921b6006..3a7044f6ad 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -1,20 +1,21 @@ #!/bin/bash sum_file(){ + line=`grep -vc '^$' $1` inc=1 if ! test -z $2; then inc=$2 - fi - - awk -v each=$inc -F '[ (),]' 'BEGIN {sum=0.0;line=1} - { - if(NR==line) - { - for(i=1;i<=NF;i++) {sum+=sqrt($i*$i)}; - line+=each - } - } - END {printf "%.6f", sum}' $1 + fi + sum=0.0 + for (( num=1 ; num<=$line ; num+=$inc ));do + value_line=(` sed -n "$num p" $1 | head -n1 `) + colume=`echo ${#value_line[@]}` + for (( col=0 ; col<$colume ; col++ ));do + value=`echo ${value_line[$col]}` + sum=`awk 'BEGIN {x='$sum';y='$value';printf "%.6f\n",x+sqrt(y*y)}'` + done + done + echo $sum } #answer=`sum_file test.txt` #echo $answer From 434c7c4707ec51e973a65f8e0cb2376bdb881626 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Wed, 13 Jul 2022 21:51:09 +0800 Subject: [PATCH 58/70] Fix&Test: scan functional in PW code and added test case 116_PW_scan_Si2 --- source/module_hamilt/hamilt_pw.cpp | 3 ++- source/module_hamilt/meta_pw.cpp | 10 ++++---- source/module_hamilt/meta_pw.h | 4 ++-- tests/integrate/116_PW_scan_Si2/INPUT | 28 ++++++++++++++++++++++ tests/integrate/116_PW_scan_Si2/KPT | 4 ++++ tests/integrate/116_PW_scan_Si2/STRU | 22 +++++++++++++++++ tests/integrate/116_PW_scan_Si2/jd | 1 + tests/integrate/116_PW_scan_Si2/result.ref | 5 ++++ tests/integrate/CASES | 1 + 9 files changed, 70 insertions(+), 8 deletions(-) create mode 100644 tests/integrate/116_PW_scan_Si2/INPUT create mode 100644 tests/integrate/116_PW_scan_Si2/KPT create mode 100644 tests/integrate/116_PW_scan_Si2/STRU create mode 100644 tests/integrate/116_PW_scan_Si2/jd create mode 100644 tests/integrate/116_PW_scan_Si2/result.ref diff --git a/source/module_hamilt/hamilt_pw.cpp b/source/module_hamilt/hamilt_pw.cpp index 035a35f6de..be54010fe3 100644 --- a/source/module_hamilt/hamilt_pw.cpp +++ b/source/module_hamilt/hamilt_pw.cpp @@ -21,6 +21,7 @@ HamiltPW::HamiltPW() this->ops.resize(0); const int npwx = GlobalC::wf.npwx; const int npol = GlobalV::NPOL; + const double tpiba = GlobalC::ucell.tpiba; const double tpiba2 = GlobalC::ucell.tpiba2; const int* ngk = GlobalC::kv.ngk.data(); const int* isk = GlobalC::kv.isk.data(); @@ -64,7 +65,7 @@ HamiltPW::HamiltPW() Operator* meta = new MetaPW( npwx, npol, - tpiba2, + tpiba, ngk, isk, &GlobalC::pot.vofk, diff --git a/source/module_hamilt/meta_pw.cpp b/source/module_hamilt/meta_pw.cpp index efdbe62ba3..de83e66547 100644 --- a/source/module_hamilt/meta_pw.cpp +++ b/source/module_hamilt/meta_pw.cpp @@ -13,7 +13,7 @@ namespace hamilt MetaPW::MetaPW( int max_npw_in, int npol_in, - double tpiba2_in, + double tpiba_in, const int* ngk_in, const int* isk_in, const ModuleBase::matrix* vk_in, @@ -23,12 +23,12 @@ MetaPW::MetaPW( this->ngk = ngk_in; this->isk = isk_in; this->max_npw = max_npw_in; - this->tpiba2 = tpiba2_in; + this->tpiba = tpiba_in; this->vk = vk_in; this->wfcpw = wfcpw_in; this->npol = npol_in; if(this->ngk == nullptr || this->isk == nullptr || this->max_npw == 0 - || this->tpiba2 < 1e-10 || this->vk == nullptr || this->wfcpw == nullptr + || this->tpiba < 1e-10 || this->vk == nullptr || this->wfcpw == nullptr || this->npol == 0) { ModuleBase::WARNING_QUIT("MetaPW", "Constuctor of Operator::MetaPW is failed, please check your code!"); @@ -63,7 +63,7 @@ void MetaPW::act(const std::complex *psi_in, std::complex *hpsi, { for (int ig = 0; ig < npw; ig++) { - double fact = wfcpw->getgpluskcar(ik, ig)[j] * this->tpiba2; + double fact = wfcpw->getgpluskcar(ik, ig)[j] * this->tpiba; porter[ig] = tmpsi_in[ig] * complex(0.0, fact); } @@ -78,7 +78,7 @@ void MetaPW::act(const std::complex *psi_in, std::complex *hpsi, for (int ig = 0; ig < npw; ig++) { - double fact = wfcpw->getgpluskcar(ik, ig)[j] * this->tpiba2; + double fact = wfcpw->getgpluskcar(ik, ig)[j] * this->tpiba; tmhpsi[ig] -= complex(0.0, fact) * porter[ig]; } } // x,y,z directions diff --git a/source/module_hamilt/meta_pw.h b/source/module_hamilt/meta_pw.h index 81f4bf2725..63cc2c61a3 100644 --- a/source/module_hamilt/meta_pw.h +++ b/source/module_hamilt/meta_pw.h @@ -14,7 +14,7 @@ class MetaPW : public Operator MetaPW( int max_npw_in, int npol_in, - double tpiba2_in, + double tpiba_in, const int* ngk_in, const int* isk_in, const ModuleBase::matrix* vk, @@ -29,7 +29,7 @@ class MetaPW : public Operator int npol = 0; - double tpiba2 = 0.0; + double tpiba = 0.0; const int* ngk = nullptr; diff --git a/tests/integrate/116_PW_scan_Si2/INPUT b/tests/integrate/116_PW_scan_Si2/INPUT new file mode 100644 index 0000000000..c8ad7438e9 --- /dev/null +++ b/tests/integrate/116_PW_scan_Si2/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +pseudo_type upf201 +pseudo_dir ../tools/PP_ORB/ + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-9 +#pseudo_mesh 1 + +dft_functional scan + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + +cal_force 1 +cal_stress 1 diff --git a/tests/integrate/116_PW_scan_Si2/KPT b/tests/integrate/116_PW_scan_Si2/KPT new file mode 100644 index 0000000000..e769af7638 --- /dev/null +++ b/tests/integrate/116_PW_scan_Si2/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/integrate/116_PW_scan_Si2/STRU b/tests/integrate/116_PW_scan_Si2/STRU new file mode 100644 index 0000000000..3514fa2f7e --- /dev/null +++ b/tests/integrate/116_PW_scan_Si2/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 14 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +/home/qiou/codes/abacus-develop/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.3 1 1 1 diff --git a/tests/integrate/116_PW_scan_Si2/jd b/tests/integrate/116_PW_scan_Si2/jd new file mode 100644 index 0000000000..1a4181d253 --- /dev/null +++ b/tests/integrate/116_PW_scan_Si2/jd @@ -0,0 +1 @@ +scan functional test in PW base : system Si2, force and stress are tested diff --git a/tests/integrate/116_PW_scan_Si2/result.ref b/tests/integrate/116_PW_scan_Si2/result.ref new file mode 100644 index 0000000000..f4d1d9b3b3 --- /dev/null +++ b/tests/integrate/116_PW_scan_Si2/result.ref @@ -0,0 +1,5 @@ +etotref -204.1114225099487669 +etotperatomref -102.0557112550 +totalforceref 16.621178 +totalstressref 1353.881945 +totaltimeref +4.62300 diff --git a/tests/integrate/CASES b/tests/integrate/CASES index 477bc4aa42..e7cd1d4f10 100644 --- a/tests/integrate/CASES +++ b/tests/integrate/CASES @@ -57,6 +57,7 @@ 114_PW_BD_15 115_PW_sol_H2 115_PW_sol_H2O +116_PW_scan_Si2 120_PW_KP_MD_ADS 120_PW_KP_MD_FIRE 120_PW_KP_MD_LGV From 9acd0f41e47472e9c358311628ca15ff62c3a39d Mon Sep 17 00:00:00 2001 From: caic99 Date: Thu, 14 Jul 2022 10:27:49 +0800 Subject: [PATCH 59/70] Build: add python3 as requirement --- tests/integrate/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/tests/integrate/CMakeLists.txt b/tests/integrate/CMakeLists.txt index a9a28e8db6..d8443c2d93 100644 --- a/tests/integrate/CMakeLists.txt +++ b/tests/integrate/CMakeLists.txt @@ -1,4 +1,5 @@ find_program(BASH bash) +find_package(Python3 REQUIRED) if(ENABLE_ASAN) add_test( NAME integrated_test_with_asan From 3a76db348601985301a8e91354908f37d63cfc4c Mon Sep 17 00:00:00 2001 From: xingliang Date: Thu, 14 Jul 2022 12:39:09 +0800 Subject: [PATCH 60/70] test(integrate):the test of output of H/S and H(R)/S(R) matrixs --- tests/integrate/207_NO_KP_OH/INPUT | 29 + tests/integrate/207_NO_KP_OH/KPT | 4 + tests/integrate/207_NO_KP_OH/STRU | 22 + tests/integrate/207_NO_KP_OH/data-1-H.ref | 26 + tests/integrate/207_NO_KP_OH/data-1-S.ref | 26 + tests/integrate/207_NO_KP_OH/jd | 1 + tests/integrate/207_NO_KP_OH/result.ref | 5 + tests/integrate/207_NO_KP_OH2/INPUT | 29 + tests/integrate/207_NO_KP_OH2/KPT | 4 + tests/integrate/207_NO_KP_OH2/STRU | 22 + .../data-HR-sparse_SPIN0.csr.ref | 734 ++++++++++++++++++ .../data-SR-sparse_SPIN0.csr.ref | 464 +++++++++++ tests/integrate/207_NO_KP_OH2/jd | 1 + tests/integrate/207_NO_KP_OH2/result.ref | 5 + tests/integrate/307_NO_GO_OH/data-0-H.ref | 26 + tests/integrate/307_NO_GO_OH/data-0-S.ref | 26 + tests/integrate/307_NO_GO_OH/result.ref | 10 +- tests/integrate/tools/CompareFile.py | 93 +++ tests/integrate/tools/catch_properties.sh | 29 +- 19 files changed, 1547 insertions(+), 9 deletions(-) create mode 100644 tests/integrate/207_NO_KP_OH/INPUT create mode 100644 tests/integrate/207_NO_KP_OH/KPT create mode 100644 tests/integrate/207_NO_KP_OH/STRU create mode 100644 tests/integrate/207_NO_KP_OH/data-1-H.ref create mode 100644 tests/integrate/207_NO_KP_OH/data-1-S.ref create mode 100644 tests/integrate/207_NO_KP_OH/jd create mode 100644 tests/integrate/207_NO_KP_OH/result.ref create mode 100644 tests/integrate/207_NO_KP_OH2/INPUT create mode 100644 tests/integrate/207_NO_KP_OH2/KPT create mode 100644 tests/integrate/207_NO_KP_OH2/STRU create mode 100644 tests/integrate/207_NO_KP_OH2/data-HR-sparse_SPIN0.csr.ref create mode 100644 tests/integrate/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref create mode 100644 tests/integrate/207_NO_KP_OH2/jd create mode 100644 tests/integrate/207_NO_KP_OH2/result.ref create mode 100644 tests/integrate/307_NO_GO_OH/data-0-H.ref create mode 100644 tests/integrate/307_NO_GO_OH/data-0-S.ref create mode 100755 tests/integrate/tools/CompareFile.py diff --git a/tests/integrate/207_NO_KP_OH/INPUT b/tests/integrate/207_NO_KP_OH/INPUT new file mode 100644 index 0000000000..845f3d8f32 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 0 +pseudo_dir ../tools/PP_ORB/ +pseudo_type upf201 +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + +out_mat_hs 1 +ks_solver genelpa diff --git a/tests/integrate/207_NO_KP_OH/KPT b/tests/integrate/207_NO_KP_OH/KPT new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/207_NO_KP_OH/STRU b/tests/integrate/207_NO_KP_OH/STRU new file mode 100644 index 0000000000..9e3ad8ac22 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 14 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/tests/integrate/207_NO_KP_OH/data-1-H.ref b/tests/integrate/207_NO_KP_OH/data-1-H.ref new file mode 100644 index 0000000000..fc5d4cb6b2 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH/data-1-H.ref @@ -0,0 +1,26 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+test the output of H/S matrix; compare the sum of the absolute value of data-0-H/S diff --git a/tests/integrate/207_NO_KP_OH/result.ref b/tests/integrate/207_NO_KP_OH/result.ref new file mode 100644 index 0000000000..21c86464ab --- /dev/null +++ b/tests/integrate/207_NO_KP_OH/result.ref @@ -0,0 +1,5 @@ +etotref -211.6639823992573 +etotperatomref -105.8319911996 +CompareH_Failed 0 +CompareS_Failed 0 +totaltimeref 1.0405 diff --git a/tests/integrate/207_NO_KP_OH2/INPUT b/tests/integrate/207_NO_KP_OH2/INPUT new file mode 100644 index 0000000000..30fa131766 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH2/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 0 +pseudo_dir ../tools/PP_ORB/ +pseudo_type upf201 +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + +out_mat_hs2 1 +ks_solver genelpa diff --git a/tests/integrate/207_NO_KP_OH2/KPT b/tests/integrate/207_NO_KP_OH2/KPT new file mode 100644 index 0000000000..e769af7638 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH2/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/integrate/207_NO_KP_OH2/STRU b/tests/integrate/207_NO_KP_OH2/STRU new file mode 100644 index 0000000000..9e3ad8ac22 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH2/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 14 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/tests/integrate/207_NO_KP_OH2/data-HR-sparse_SPIN0.csr.ref b/tests/integrate/207_NO_KP_OH2/data-HR-sparse_SPIN0.csr.ref new file mode 100644 index 0000000000..976037938f --- /dev/null +++ b/tests/integrate/207_NO_KP_OH2/data-HR-sparse_SPIN0.csr.ref @@ -0,0 +1,734 @@ +Matrix Dimension of H(R): 26 +Matrix number of H(R): 183 +-3 -1 1 156 + 1.88660844e-10 2.82259235e-09 -2.07877807e-10 -1.24075520e-09 -6.23633420e-10 7.56145468e-10 4.54818451e-09 2.26843641e-09 -9.35883582e-10 3.55764585e-10 3.45139693e-10 7.00625401e-10 1.06729376e-09 2.82259235e-09 5.82500259e-08 -4.22667627e-09 -2.58296362e-08 -1.26800288e-08 1.55959491e-08 9.60554743e-08 4.67878473e-08 -2.87428258e-08 8.96315769e-09 8.39682951e-09 2.73924894e-08 2.68894731e-08 2.07877807e-10 4.22667627e-09 -1.83863739e-09 1.14967811e-10 -1.28838388e-10 6.90139984e-09 -4.06639624e-10 -2.31295205e-09 4.08410049e-09 -1.37937770e-10 1.24075520e-09 2.58296362e-08 -1.83863739e-09 -1.13014278e-08 -5.51591218e-09 6.76773954e-09 4.20525449e-08 2.03032186e-08 -1.30030819e-08 3.77972075e-09 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11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 + 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 26 39 52 65 78 91 104 117 130 143 156 169 +2 1 0 169 + 1.25466617e-06 1.34349826e-05 -1.31792447e-06 6.58962236e-06 3.95377341e-06 4.39772254e-06 -2.19886127e-05 -1.31931676e-05 -2.43510507e-06 -1.31803928e-06 -7.90823570e-07 2.10886285e-06 3.95411785e-06 1.34349826e-05 1.43209127e-04 -1.42696266e-05 7.13481329e-05 4.28088798e-05 4.75690104e-05 -2.37845052e-04 -1.42707031e-04 -2.56801146e-05 -1.38997698e-05 -8.33986187e-06 2.22396317e-05 4.16993094e-05 1.31792447e-06 1.42696266e-05 -7.59910514e-07 7.04340302e-06 4.22604181e-06 2.62355898e-06 -2.36453257e-05 -1.41871954e-05 -2.82105641e-06 -8.15449649e-07 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-5.86785091e-06 -3.20700306e-06 -1.90867338e-06 5.15449757e-06 9.51122747e-06 + 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 + 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 26 39 52 65 78 91 104 117 130 143 156 169 +2 2 -2 0 +2 2 -1 0 +3 -3 0 0 +3 -2 -1 0 +3 -2 0 0 +3 -2 1 0 +3 -1 -2 0 +3 -1 -1 0 +3 -1 0 0 +3 -1 1 0 +3 0 -3 0 +3 0 -2 0 +3 0 -1 0 +3 0 0 0 +3 1 -2 0 +3 1 -1 0 diff --git a/tests/integrate/207_NO_KP_OH2/jd b/tests/integrate/207_NO_KP_OH2/jd new file mode 100644 index 0000000000..71be614ba0 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH2/jd @@ -0,0 +1 @@ +test the output of H(R)/S(R) matrix; diff --git a/tests/integrate/207_NO_KP_OH2/result.ref b/tests/integrate/207_NO_KP_OH2/result.ref new file mode 100644 index 0000000000..8fd6abf702 --- /dev/null +++ b/tests/integrate/207_NO_KP_OH2/result.ref @@ -0,0 +1,5 @@ +etotref -204.4576701851543 +etotperatomref -102.2288350926 +CompareHR_Failed 0 +CompareSR_Failed 0 +totaltimeref 1.0391 diff --git a/tests/integrate/307_NO_GO_OH/data-0-H.ref b/tests/integrate/307_NO_GO_OH/data-0-H.ref new file mode 100644 index 0000000000..560e2eed00 --- /dev/null +++ b/tests/integrate/307_NO_GO_OH/data-0-H.ref @@ -0,0 +1,26 @@ +26 -0.666316 -0.00513096 3.88578e-16 5.55383e-17 -5.55112e-16 8.32667e-16 -9.99201e-16 1.66533e-15 3.44984e-17 -1.38084e-15 -1.34615e-15 2.746e-16 3.1225e-16 -0.0465975 -0.164847 2.34188e-17 5.20417e-18 4.94396e-17 1.31839e-16 -7.97973e-17 -4.51028e-17 -1.10044e-18 1.58294e-17 -6.28837e-18 1.4823e-18 -7.37257e-18 + 0.42376 0 -1.249e-16 4.996e-16 -8.32667e-17 8.32667e-17 7.77156e-16 -1.73933e-16 3.46945e-16 -9.02056e-17 1.21687e-17 -1.9082e-17 -0.164847 0.0146032 3.55618e-17 8.67362e-19 -3.64292e-17 -1.60462e-17 -1.30104e-17 -1.64799e-17 1.30381e-17 -3.20924e-17 -4.51028e-17 4.10553e-17 -2.25514e-17 + -0.167501 -8.8124e-16 1.249e-16 0.032718 -1.09635e-15 -8.67362e-17 -7.21645e-16 8.3266e-16 1.11022e-15 -5.97901e-17 0.00109036 -1.99493e-17 -1.38778e-16 0.0359575 -7.02563e-17 1.73472e-18 -0.0259552 -8.67362e-17 -1.73472e-17 2.92735e-18 2.41777e-17 1.35525e-17 6.55114e-19 0.0229132 + -0.167501 -5.44703e-16 -1.44329e-15 0.032718 -2.15106e-16 -1.77636e-15 3.88578e-16 0.00109036 -3.94129e-15 -1.66533e-16 -6.50521e-17 1.17961e-16 2.1684e-17 0.0359575 -1.82146e-17 -1.73472e-17 -0.0259552 1.70003e-16 -2.22261e-18 2.27682e-18 0.0229132 8.83625e-18 -9.6494e-18 + -0.167501 1.31839e-16 -2.15106e-16 0.032718 -4.71845e-16 0.00109036 1.05471e-15 3.88578e-16 -6.10623e-16 0 6.93889e-17 -3.46945e-17 6.245e-17 0.0359575 -4.85723e-17 1.63064e-16 -0.0259552 -2.1684e-19 0.0229132 9.1073e-18 1.07336e-17 1.84314e-18 + 0.616003 -8.74301e-16 -1.38778e-16 1.66533e-15 -2.77827e-17 -8.04912e-16 4.5692e-17 -0.00164032 8.58688e-17 2.94903e-17 -0.0259552 -1.38778e-17 -3.1225e-17 -0.0884696 1.17094e-17 3.03577e-18 2.21177e-17 -6.07153e-18 8.1532e-17 1.9838e-18 -0.0206063 + 0.616003 -2.08167e-17 -1.66533e-16 -1.66533e-16 -0.00164032 -1.83187e-15 2.77556e-16 -4.85723e-17 -8.50015e-17 -6.07153e-18 -0.0259552 3.72966e-17 3.90313e-18 -0.0884696 -3.1225e-17 -2.92735e-17 -2.34188e-17 -0.0206063 1.30104e-17 2.94903e-17 + 0.616003 8.88178e-16 -0.00164032 -3.3308e-16 -1.66533e-16 -3.60822e-16 7.80626e-17 -4.16334e-17 1.73472e-17 -1.04083e-17 -0.0259552 -3.03577e-18 1.30104e-18 -0.0884696 -9.75782e-18 -0.0206063 -3.1225e-17 -3.96818e-17 1.04083e-16 + 0.684579 4.16334e-17 2.15106e-16 -1.93441e-17 -5.55112e-17 -1.52037e-18 9.01344e-17 1.30104e-17 -2.1684e-19 -4.11997e-18 -3.46945e-18 -1.38778e-17 7.80626e-18 0.0111603 1.95156e-18 2.1684e-19 -1.06355e-18 1.12757e-17 + 0.683374 -3.96086e-16 -1.19349e-15 -1.02701e-16 2.29851e-17 -2.35922e-16 1.12757e-17 -2.1684e-17 -0.0229132 -1.49186e-16 1.49186e-16 0.0206063 4.26905e-18 -0.0219371 -4.77049e-18 8.63974e-18 6.50521e-18 + 0.683374 -2.98372e-16 -1.73074e-15 8.67362e-18 -3.29597e-17 -4.33681e-17 -0.0229132 -2.51535e-17 -1.00614e-16 0.0206063 1.76942e-16 2.09387e-18 -3.03577e-18 -0.0219371 4.70273e-18 9.32414e-18 + 0.684579 -1.736e-17 1.29231e-18 3.58705e-17 -4.40056e-19 8.23994e-18 -1.04083e-17 -9.06678e-18 -4.33681e-17 3.1225e-17 -1.64248e-19 1.60462e-17 -3.46945e-18 0.0111603 -6.90209e-20 + 0.683374 -4.98733e-18 1.30104e-16 -0.0229132 1.56125e-17 2.94903e-17 0.0206063 -7.97973e-17 -1.35308e-16 -1.82959e-19 -2.1684e-18 3.03577e-18 -3.69106e-20 -0.0219371 + -0.666316 -0.00513096 1.17094e-17 -2.97044e-16 -1.12497e-15 7.49834e-16 4.47992e-16 -5.85469e-17 2.12381e-16 4.33681e-18 1.07553e-16 5.53663e-16 -1.78677e-16 + 0.42376 -1.46584e-16 -1.30104e-17 4.66641e-16 -2.74086e-16 -6.41848e-17 6.27103e-16 -7.17642e-17 -9.36751e-17 8.84709e-17 -1.69335e-16 2.35922e-16 + -0.167501 3.43475e-16 1.96024e-16 0.032718 9.02056e-17 -4.16334e-17 -5.50775e-16 2.82319e-16 1.2446e-16 -2.2055e-18 -0.00109036 + -0.167501 1.02349e-16 1.5439e-16 0.032718 6.245e-17 3.55944e-16 1.4962e-16 -0.00109036 1.51355e-16 -8.76035e-17 + -0.167501 -2.77556e-17 6.41848e-17 0.032718 -6.78711e-17 -0.00109036 7.1947e-16 -7.53412e-16 9.36317e-16 + 0.616003 2.77556e-17 2.60209e-16 -2.47849e-16 4.91116e-16 -3.96601e-16 5.47678e-18 0.00164032 + 0.616003 -1.70003e-16 -2.55655e-16 -5.19767e-16 0.00164032 -4.85723e-17 -3.6581e-16 + 0.616003 -2.94686e-16 0.00164032 -5.5686e-16 3.79254e-16 4.13732e-16 + 0.684579 2.04697e-16 4.40403e-16 -7.13255e-17 -7.71952e-17 + 0.683374 2.77556e-17 -4.94613e-16 1.21431e-17 + 0.683374 2.52402e-16 -2.22045e-16 + 0.684579 -3.1805e-17 + 0.683374 diff --git a/tests/integrate/307_NO_GO_OH/data-0-S.ref b/tests/integrate/307_NO_GO_OH/data-0-S.ref new file mode 100644 index 0000000000..6f8e26d7a6 --- /dev/null +++ b/tests/integrate/307_NO_GO_OH/data-0-S.ref @@ -0,0 +1,26 @@ +26 1.00016 0.00183017 0 1.35525e-20 0 0 -5.42101e-20 0 1.35525e-20 0 0 6.89852e-20 0 0.0467828 0.235351 0 0 0 0 0 0 0 0 0 0 0 + 1.01987 0 0 0 0 0 0 1.0842e-19 0 0 7.53781e-19 0 0.235351 0.608579 0 0 0 0 0 0 0 0 0 0 0 + 0.99825 0 0 0.00606302 0 0 0 1.35525e-20 0 0 0 0 0 -0.0835115 0 0 0.149291 0 0 0 0 0 0 -0.041746 + 0.99825 0 0 0.00606302 0 0 0 0 -6.77626e-21 0 0 0 0 -0.0835115 0 0 0.149291 0 0 0 -0.041746 0 0 + 0.99825 0 0 0.00606302 0 0 -6.77626e-21 0 0 0 0 0 0 -0.0835115 0 0 0.149291 0 -0.041746 0 0 0 + 0.978782 0 0 0 0 0 0 0 0 0 0.149291 0 0 -0.130523 0 0 0 0 0 0 0.13949 + 0.978782 0 0 0 0 2.71051e-20 0 0 0 0 0.149291 0 0 -0.130523 0 0 0 0.13949 0 0 + 0.978782 0 0 -2.71051e-20 0 0 0 0 0 0 0.149291 0 0 -0.130523 0 0.13949 0 0 0 + 0.997963 0 0 2.07622e-20 0 0 0 0 0 0 0 0 0 0.00629285 0 0 0 0 + 0.998115 0 0 0 0 0 0 0 0.041746 0 0 -0.13949 0 0.00784176 0 0 0 + 0.998115 0 0 0 0 0 0.041746 0 0 -0.13949 0 0 0 0.00784176 0 0 + 0.997963 0 0 0 0 0 0 0 0 0 0 0 0 0.00629285 0 + 0.998115 0 0 0.041746 0 0 -0.13949 0 0 0 0 0 0 0.00784176 + 1.00016 0.00183017 0 1.35525e-20 0 0 -5.42101e-20 0 1.35525e-20 0 0 6.89852e-20 0 + 1.01987 0 0 0 0 0 0 1.0842e-19 0 0 7.53781e-19 0 + 0.99825 0 0 0.00606302 0 0 0 1.35525e-20 0 0 0 + 0.99825 0 0 0.00606302 0 0 0 0 -6.77626e-21 0 + 0.99825 0 0 0.00606302 0 0 -6.77626e-21 0 0 + 0.978782 0 0 0 0 0 0 0 + 0.978782 0 0 0 0 2.71051e-20 0 + 0.978782 0 0 -2.71051e-20 0 0 + 0.997963 0 0 2.07622e-20 0 + 0.998115 0 0 0 + 0.998115 0 0 + 0.997963 0 + 0.998115 diff --git a/tests/integrate/307_NO_GO_OH/result.ref b/tests/integrate/307_NO_GO_OH/result.ref index 2c6fe14d86..2b2d65a8e4 100644 --- a/tests/integrate/307_NO_GO_OH/result.ref +++ b/tests/integrate/307_NO_GO_OH/result.ref @@ -1,5 +1,5 @@ -etotref -204.5417148290842 -etotperatomref -102.2708574145 -totalHmatrix 41.211837 -totalSmatrix 55.710272 -totaltimeref 1.7062 +etotref -204.5417148291529 +etotperatomref -102.2708574146 +CompareH_Failed 0 +CompareS_Failed 0 +totaltimeref 2.8028 diff --git a/tests/integrate/tools/CompareFile.py b/tests/integrate/tools/CompareFile.py new file mode 100755 index 0000000000..7a80a9d546 --- /dev/null +++ b/tests/integrate/tools/CompareFile.py @@ -0,0 +1,93 @@ +#!/usr/bin/env python +import os,sys + +usage = ''' +python CompareFile.py file1 file2 [accuracy] + +accuracy - the accuracy of two float value. + default value is 8, which means + pass when the difference of two + value is smaller than 1e-8. + +This script is used to compare whether two files are +same. +If compared two strings are different OR the difference +of two float value is larger than accuracy, then the +comparing is failed. +When the script is finished, then a followed bash command +:$? can be used to check if the comparing is passed, where +0 means passed and 1 means not passed. +''' + +def ReadParam(): + if len(sys.argv) not in [3,4]: + print(usage) + sys.exit(1) + file1 = sys.argv[1] + file2 = sys.argv[2] + accur = 8 + if len(sys.argv) == 4: accur = int(sys.argv[3]) + epsilon = 0.1**accur + return file1,file2,epsilon + +def ReadFile(file1,lines): + if os.path.isfile(file1): + with open(file1) as f1: + for line in f1.readlines(): lines.append(line) + else: + print("Error: can not find file %s" % file1) + sys.exit(1) + +def IsFloat(x): + try: + float(x) + return True + except: + return False + +def IsComplex(x): + x = str(x.strip()) + if x == '': return False + if x[0] == '(' and x[-1] == ')' and len(x.split(',')) == 2: + realp = x.split(',')[0][1:] + imagp = x.split(',')[1][:-1] + try: + realp = float(realp) + imagp = float(imagp) + except: + return False + else: + return False + return [realp,imagp] + +def ExitError(iline,line1,line2,jnumber=-1): + if jnumber < 0: + print('Error: line %d\n %s:%s %s:%s'%(iline,file1,line1,file2,line2)) + else: + print('Error: line %d, column %d \n %s: %s\n %s: %s'%(iline,jnumber+1,file1,line1,file2,line2)) + sys.exit(1) + + +if __name__ == "__main__": + file1,file2,epsilon = ReadParam() + lines1 = [] + lines2 = [] + ReadFile(file1,lines1) + ReadFile(file2,lines2) + + for i in range(min(len(lines1),len(lines2))): + if lines1[i].strip() == lines2[i].strip():continue + elif '' in [lines1[i].strip(),lines2[i].strip()]: ExitError(i,lines1[i],lines2[i]) + elif len(lines1[i].split()) != len(lines2[i].split()): ExitError(i,lines1[i],lines2[i]) + else: + sline1 = lines1[i].split() + sline2 = lines2[i].split() + for j in range(len(sline1)): + x1 = IsComplex(sline1[j]) + x2 = IsComplex(sline2[j]) + if x1 and x2: + if abs(x1[0] - x2[0]) > epsilon: ExitError(i,sline1[j],sline2[j],j) + if abs(x1[1] - x2[1]) > epsilon: ExitError(i,sline1[j],sline2[j],j) + elif IsFloat(sline1[j]) and IsFloat(sline2[j]): + if abs(float(sline1[j]) - float(sline2[j])) > epsilon: ExitError(i,sline1[j],sline2[j],j) + elif sline1[j] != sline2[j]: ExitError(i,sline1[j],sline2[j],j) diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index 3a7044f6ad..de789f48e7 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -32,6 +32,7 @@ has_dftu=`grep -En '(^|[[:space:]])dft_plus_u($|[[:space:]])' INPUT | awk '{prin has_band=`grep -En '(^|[[:space:]])out_band($|[[:space:]])' INPUT | awk '{print $2}'` has_dos=`grep -En '(^|[[:space:]])out_dos($|[[:space:]])' INPUT | awk '{print $2}'` has_hs=`grep -En '(^|[[:space:]])out_mat_hs($|[[:space:]])' INPUT | awk '{print $2}'` +has_hs2=`grep -En '(^|[[:space:]])out_mat_hs2($|[[:space:]])' INPUT | awk '{print $2}'` has_r=`grep -En '(^|[[:space:]])out_mat_r($|[[:space:]])' INPUT | awk '{print $2}'` deepks_out_labels=`grep deepks_out_labels INPUT | awk '{print $2}' | sed s/[[:space:]]//g` deepks_bandgap=`grep deepks_bandgap INPUT | awk '{print $2}' | sed s/[[:space:]]//g` @@ -110,10 +111,30 @@ if ! test -z "$has_band" && [ $has_band -eq 1 ]; then fi #echo $has_hs if ! test -z "$has_hs" && [ $has_hs -eq 1 ]; then - total_h=`sum_file OUT.autotest/data-0-H` - echo "totalHmatrix $total_h" >>$1 - total_s=`sum_file OUT.autotest/data-0-S` - echo "totalSmatrix $total_s" >>$1 + if ! test -z "$gamma_only" && [ $gamma_only -eq 1 ]; then + href=data-0-H.ref + hcal=OUT.autotest/data-0-H + sref=data-0-H.ref + scal=OUT.autotest/data-0-H + else + href=data-1-H.ref + hcal=OUT.autotest/data-1-H + sref=data-1-H.ref + scal=OUT.autotest/data-1-H + fi + + python3 ../tools/CompareFile.py $href $hcal 8 + echo "CompareH_Failed $?" >>$1 + python3 ../tools/CompareFile.py $sref $scal 8 + echo "CompareS_Failed $?" >>$1 +fi + +#echo $has_hs2 +if ! test -z "$has_hs2" && [ $has_hs2 -eq 1 ]; then + python3 ../tools/CompareFile.py data-HR-sparse_SPIN0.csr.ref OUT.autotest/data-HR-sparse_SPIN0.csr 8 + echo "CompareHR_Failed $?" >>$1 + python3 ../tools/CompareFile.py data-SR-sparse_SPIN0.csr.ref OUT.autotest/data-SR-sparse_SPIN0.csr 8 + echo "CompareSR_Failed $?" >>$1 fi # echo "$has_wfc_r" ## test out_wfc_r > 0 From 8957ea58261d0960e972b84d10faaeba1c551620 Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Thu, 14 Jul 2022 13:36:29 +0800 Subject: [PATCH 61/70] docs: improve README.md --- README.md | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 791dc7ada1..73d09b8c45 100644 --- a/README.md +++ b/README.md @@ -17,6 +17,7 @@ ABACUS is an electronic structure package based on density functional theory(DFT Please refer to our [GitHub repository](https://github.com/deepmodeling/abacus-develop) for more information and support. # Table of contents +- [Table of contents](#table-of-contents) - [Features](#features) - [Download and install](#download-and-install) - [Quickstart guide](#quickstart-guide) @@ -27,6 +28,7 @@ Please refer to our [GitHub repository](https://github.com/deepmodeling/abacus-d - [Citations](#citations) - [Development team](#development-team) - [Communicating and making contributions](#communicating-and-making-contributions) +- [Miscellaneous](#miscellaneous) # Features @@ -139,7 +141,7 @@ The following provides basic sample jobs in ABACUS. More can be found in the dir - [Basic electronic structure calculation with PW basis set](docs/examples/basic-pw.md) - [Basic electronic structure calculation with LCAO basis set](docs/examples/basic-lcao.md) - [DFT + dispersion calculations](docs/examples/dispersion.md) -- [DOS, wave functions](docs/examples/dos.md) +- [Density of states](docs/examples/dos.md) - [Band structure](docs/examples/band-struc.md) - [Magnetic properties](docs/examples/magnetic.md) - [Force calculation and structure relaxation](docs/examples/force.md) @@ -153,6 +155,8 @@ The following provides basic sample jobs in ABACUS. More can be found in the dir - [Hybrid functional](docs/examples/hybrid.md) - [Electric field and dipole correction](docs/examples/electric_dipole.md) - [Stochastic DFT and mix stochastic-deterministic DFT](docs/examples/stochastic.md) +- [Wave functions](docs/examples/wavefunction.md) +- [BSSE for molecular formation energy](docs/examples/BSSE.md) [back to top](#readme-top) From d9dd6655bd2787d17f3a558f0defe14a19dc5813 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Thu, 14 Jul 2022 15:57:25 +0800 Subject: [PATCH 62/70] CI: add static analysis with suggestions (#1082) --- .github/workflows/static.yaml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/static.yaml b/.github/workflows/static.yaml index f291914995..e15ea84e6a 100644 --- a/.github/workflows/static.yaml +++ b/.github/workflows/static.yaml @@ -22,7 +22,7 @@ jobs: run: | git diff -U0 HEAD^ | clang-tidy-diff -p1 -path build -export-fixes fixes.yml - name: Pull request comments from clang-tidy reports - uses: platisd/clang-tidy-pr-comments@1.1.6 + uses: platisd/clang-tidy-pr-comments@master with: # The GitHub token (or a personal access token) github_token: ${{ secrets.GITHUB_TOKEN }} @@ -35,3 +35,4 @@ jobs: # to avoid GitHub API timeouts for heavily loaded # pull requests suggestions_per_comment: 10 + repo_path_prefix: /__w From da180a8c5e5391d8a8bafee6f024205421c66dc3 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Thu, 14 Jul 2022 15:58:25 +0800 Subject: [PATCH 63/70] Build: Notify user on cloning git repo in configure (#1072) --- CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/CMakeLists.txt b/CMakeLists.txt index b84252064f..2dc497f92e 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -32,6 +32,7 @@ set(CMAKE_CXX_STANDARD 11) set(CMAKE_CXX_STANDARD_REQUIRED ON) add_compile_options(-O2 -g) add_compile_options(-Wno-write-strings) +set(FETCHCONTENT_QUIET FALSE) # Notify user when cloning git repo find_package(Cereal REQUIRED) include_directories(${CEREAL_INCLUDE_DIR}) From db14ff10fb7bce9d34b7f8f6b391249c87209f9a Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Thu, 14 Jul 2022 15:59:26 +0800 Subject: [PATCH 64/70] Build: add ELPA API version detection (#1080) --- modules/FindELPA.cmake | 18 ++++++++++++++++-- 1 file changed, 16 insertions(+), 2 deletions(-) diff --git a/modules/FindELPA.cmake b/modules/FindELPA.cmake index a15057cf64..0b7db912e1 100644 --- a/modules/FindELPA.cmake +++ b/modules/FindELPA.cmake @@ -4,7 +4,7 @@ # # ELPA_FOUND - True if libelpa is found. # ELPA_LIBRARIES - List of libraries when using libyaml -# ELPA_INCLUDE_DIRS - Where to find ELPA headers. +# ELPA_INCLUDE_DIR - Where to find ELPA headers. # find_path(ELPA_INCLUDE_DIR @@ -26,7 +26,7 @@ find_package_handle_standard_args(ELPA DEFAULT_MSG ELPA_LIBRARY ELPA_INCLUDE_DIR # Copy the results to the output variables and target. if(ELPA_FOUND) set(ELPA_LIBRARIES ${ELPA_LIBRARY}) - set(ELPA_INCLUDE_DIRS ${ELPA_INCLUDE_DIR}) + set(ELPA_INCLUDE_DIR ${ELPA_INCLUDE_DIR}) if(NOT TARGET ELPA::ELPA) add_library(ELPA::ELPA UNKNOWN IMPORTED) @@ -37,4 +37,18 @@ if(ELPA_FOUND) endif() endif() +set(CMAKE_REQUIRED_INCLUDES ${CMAKE_REQUIRED_INCLUDES} ${ELPA_INCLUDE_DIR}) +include(CheckCXXSourceCompiles) +check_cxx_source_compiles(" +#include +#if ELPA_API_VERSION <= 20210430 +#error ELPA version is too old. We support version 2017 or higher. +#endif +int main(){} +" +ELPA_VERSION_SATISFIES +) +if(NOT ELPA_VERSION_SATISFIES) + message(FATAL_ERROR "ELPA version is too old. We support version 2017 or higher.") +endif() mark_as_advanced(ELPA_INCLUDE_DIR ELPA_LIBRARY) From b40417dc13b7989faa9f98abf297cf3aa4748da1 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Thu, 14 Jul 2022 16:00:02 +0800 Subject: [PATCH 65/70] Build: add cmake build type support (#1081) * Build: add cmake build type support * Build: add Interprocedural optimization --- CMakeLists.txt | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 2dc497f92e..66d8df0766 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -30,10 +30,22 @@ include_directories(${ABACUS_SOURCE_DIR}) add_executable(${ABACUS_BIN_NAME} source/main.cpp) set(CMAKE_CXX_STANDARD 11) set(CMAKE_CXX_STANDARD_REQUIRED ON) -add_compile_options(-O2 -g) add_compile_options(-Wno-write-strings) set(FETCHCONTENT_QUIET FALSE) # Notify user when cloning git repo +# Select 'Release' configuration for best performance; +# this will disable all assertions. +# Other default configurations are also available, see: +# https://cmake.org/cmake/help/latest/manual/cmake-buildsystem.7.html#default-and-custom-configurations +if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES) + add_compile_options(-O2 -g) # default flag +endif() +include(CheckIPOSupported) +check_ipo_supported(RESULT IPOSupported) +if(IPOSupported) + set_target_properties(${ABACUS_BIN_NAME} PROPERTIES INTERPROCEDURAL_OPTIMIZATION TRUE) +endif() + find_package(Cereal REQUIRED) include_directories(${CEREAL_INCLUDE_DIR}) add_compile_definitions(USE_CEREAL_SERIALIZATION) From d6a786e7f380e3803825e5c2c796e43b529e1203 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Thu, 14 Jul 2022 16:03:06 +0800 Subject: [PATCH 66/70] Build: add ccache support (#1073) * Build: Notify user on cloning git repo in configure * Build: add ccache support --- CMakeLists.txt | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/CMakeLists.txt b/CMakeLists.txt index 66d8df0766..b452b0485d 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -33,6 +33,12 @@ set(CMAKE_CXX_STANDARD_REQUIRED ON) add_compile_options(-Wno-write-strings) set(FETCHCONTENT_QUIET FALSE) # Notify user when cloning git repo +find_program(CCACHE ccache) +if (CCACHE) + set (CMAKE_CXX_COMPILER_LAUNCHER ${CCACHE} ${CMAKE_CXX_COMPILER_LAUNCHER}) + set (CMAKE_C_COMPILER_LAUNCHER ${CCACHE} ${CMAKE_C_COMPILER_LAUNCHER}) +endif() + # Select 'Release' configuration for best performance; # this will disable all assertions. # Other default configurations are also available, see: From 592280c36bd8e2d3b627facbe5763260af3fd30b Mon Sep 17 00:00:00 2001 From: xingliang Date: Thu, 14 Jul 2022 18:26:59 +0800 Subject: [PATCH 67/70] test: add the case name of H/S in CASES --- tests/integrate/CASES | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tests/integrate/CASES b/tests/integrate/CASES index e7cd1d4f10..274eaa27a6 100644 --- a/tests/integrate/CASES +++ b/tests/integrate/CASES @@ -114,6 +114,8 @@ 206_NO_PU_chargemixing 207_NO_KP_OB 207_NO_KP_OD +207_NO_KP_OH +207_NO_KP_OH2 208_NO_KP_CF_RE 208_NO_KP_RE_MB 208_NO_KP_CS_CR From 567cc8c64f2d0e982021cb70822f8afe48fcc3d1 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Thu, 14 Jul 2022 22:01:48 +0800 Subject: [PATCH 68/70] Build: fix elpa version detection (#1092) --- modules/FindELPA.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/modules/FindELPA.cmake b/modules/FindELPA.cmake index 0b7db912e1..03c4cda549 100644 --- a/modules/FindELPA.cmake +++ b/modules/FindELPA.cmake @@ -41,8 +41,8 @@ set(CMAKE_REQUIRED_INCLUDES ${CMAKE_REQUIRED_INCLUDES} ${ELPA_INCLUDE_DIR}) include(CheckCXXSourceCompiles) check_cxx_source_compiles(" #include -#if ELPA_API_VERSION <= 20210430 -#error ELPA version is too old. We support version 2017 or higher. +#if ELPA_API_VERSION < 20210430 +#error ELPA version is too old. #endif int main(){} " From 5f510c9e139c2d37a8276001a07e19eb84180025 Mon Sep 17 00:00:00 2001 From: Chun Cai Date: Thu, 14 Jul 2022 23:55:27 +0800 Subject: [PATCH 69/70] Build: remove ipo support (#1096) --- CMakeLists.txt | 5 ----- 1 file changed, 5 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index b452b0485d..de85d43a7f 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -46,11 +46,6 @@ endif() if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES) add_compile_options(-O2 -g) # default flag endif() -include(CheckIPOSupported) -check_ipo_supported(RESULT IPOSupported) -if(IPOSupported) - set_target_properties(${ABACUS_BIN_NAME} PROPERTIES INTERPROCEDURAL_OPTIMIZATION TRUE) -endif() find_package(Cereal REQUIRED) include_directories(${CEREAL_INCLUDE_DIR}) From e460da9c0a7fddd1d70a3e4ec02602ff7d05f680 Mon Sep 17 00:00:00 2001 From: wenfei-li Date: Fri, 15 Jul 2022 21:21:57 +0800 Subject: [PATCH 70/70] fix : support for makefile --- source/Makefile.Objects | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 53905abbb5..5f5b1afb1b 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -122,7 +122,7 @@ gint_k_pvpr.o\ gint_k_sparse.o\ gint_rho.o\ gint_vl.o\ -gint_tau.cpp +gint_tau.o\ gint.o\ ORB_control.o\ ORB_read.o\ @@ -284,7 +284,11 @@ elecstate_pw_sdft.o OBJ_PSI=psi.o OBJ_HAMILT=hamilt_lcao.o\ -hamilt_pw.o +hamilt_pw.o\ +ekinetic_pw.o\ +meta_pw.o\ +veff_pw.o\ +nonlocal_pw.o OBJS_FIRST_PRINCIPLES=$(OBJS_MAIN)\ $(OBJS_PW)\ @@ -451,4 +455,3 @@ psort_w.o\ s_cmp.o\ s_copy.o\ xerbla.o\ -