Refactor: update toWannier90 interface with psi_initializer_nao (#3…

…371) * produce wrong results, will debug * implement lcao_in_pw * debug compile error of unittest * ecutwfc 20 is not compatible with mpirun -np 4, dont know why * add unittest for newly-added lcao_in_pw specific HSolver::solve * correct index of psig when passing values * initialize bx by and bz of INPUT so that elimiate undefined behavior * correct psi_initializer, allocate appropriate memory for psi. Delete redundant code in psi_initializer_nao * - avoid initial scf converting psig to psi when lcao_in_pw, - add normalization of psig when init_wfc = nao - correct timer of diagH_subspace_init function * add MPI reduce and add unit test on nspin = 4 case * repair hsolverPW::solve * repair paw part of lcao_in_pw specific HSolverPW::solve * update towannier90 interface with psi_initializer * recover the LCAO macro * update unittest of input_test * correct unittest --------- Co-authored-by: Zhao Tianqi <hongriTianqi@users.noreply.github.com> Co-authored-by: dyzheng <zhengdy@dp.tech>
abacusmodeling · Dec 25, 2023 · 8c9edbf · 8c9edbf
1 parent 23b809c
commit 8c9edbf
Show file tree

Hide file tree

Showing 17 changed files with 1,039 additions and 108 deletions.
diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -75,9 +75,9 @@
     - [mixing\_gg0](#mixing_gg0)
     - [mixing\_gg0\_mag](#mixing_gg0_mag)
     - [mixing\_gg0\_min](#mixing_gg0_min)
+    - [mixing\_angle](#mixing_angle)
     - [mixing\_tau](#mixing_tau)
     - [mixing\_dftu](#mixing_dftu)
-    - [mixing\_angle](#mixing_angle)
     - [gamma\_only](#gamma_only)
     - [printe](#printe)
     - [scf\_nmax](#scf_nmax)
@@ -876,7 +876,7 @@ calculations.
 - **Description**: Choose the basis set.
   - **pw**: Using plane-wave basis set only.
   - **lcao**: Using localized atomic orbital sets.
-  - **lcao_in_pw**: (Unavailable currently, it will be fixed in future versions) Expand the localized atomic set in plane-wave basis.
+  - **lcao_in_pw**: Expand the localized atomic set in plane-wave basis, non-self-consistent field calculation not tested.
 - **Default**: pw
 
 ### ks_solver
@@ -2746,7 +2746,7 @@ These variables are used to control berry phase and wannier90 interface paramete
 
 - **Type**: Integer
 - **Description**: Only available on LCAO basis, using different methods to generate "\*.mmn" file and "\*.amn" file.
-  - 1: Calculated using the LCOA-in-PW method, the calculation accuracy can be improved by increasing `ecutwfc` to maintain consistency with the pw basis set results.
+  - 1: Calculated using the `lcao_in_pw` method, the calculation accuracy can be improved by increasing `ecutwfc` to maintain consistency with the pw basis set results.
   - 2: The overlap between atomic orbitals is calculated using grid integration. The radial grid points are generated using the Gauss-Legendre method, while the spherical grid points are generated using the Lebedev-Laikov method.
 - **Default**: 1
 

diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT
@@ -0,0 +1,18 @@
+INPUT_PARAMETERS
+
+pseudo_dir              ../../../tests/PP_ORB
+orbital_dir             ../../../tests/PP_ORB
+ntype                   1
+ecutwfc                 50
+nbands                  12
+calculation             nscf
+scf_nmax                50
+pw_diag_thr             1.0e-12
+scf_thr                 1.0e-15
+init_chg                file
+symmetry                0
+towannier90             1
+wannier_method 1
+nnkpfile                diamond.nnkp
+basis_type		lcao
+
diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf
@@ -0,0 +1,18 @@
+INPUT_PARAMETERS
+
+pseudo_dir              ../../../tests/PP_ORB
+orbital_dir             ../../../tests/PP_ORB
+ntype                   1
+ecutwfc                 50
+nbands                  12
+calculation             nscf
+scf_nmax                50
+pw_diag_thr             1.0e-12
+scf_thr                 1.0e-15
+init_chg                file
+symmetry                0
+towannier90             1
+wannier_method 1
+nnkpfile                diamond.nnkp
+basis_type		lcao
+
diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf
@@ -0,0 +1,11 @@
+INPUT_PARAMETERS
+
+pseudo_dir              ../../../tests/PP_ORB
+orbital_dir             ../../../tests/PP_ORB
+ntype                   1
+ecutwfc                 50
+calculation             scf
+scf_thr                 1e-13
+out_chg                 1
+basis_type		lcao_in_pw
+ks_solver               lapack
diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT
@@ -0,0 +1,67 @@
+K_POINTS
+64
+Direct
+0.0000  0.0000   0.0000   0.0156250
+0.0000  0.2500   0.0000   0.0156250
+0.0000  0.5000   0.0000   0.0156250
+0.0000  0.7500   0.0000   0.0156250
+0.2500  0.0000   0.0000   0.0156250
+0.2500  0.2500   0.0000   0.0156250
+0.2500  0.5000   0.0000   0.0156250
+0.2500  0.7500   0.0000   0.0156250
+0.5000  0.0000   0.0000   0.0156250
+0.5000  0.2500   0.0000   0.0156250
+0.5000  0.5000   0.0000   0.0156250
+0.5000  0.7500   0.0000   0.0156250
+0.7500  0.0000   0.0000   0.0156250
+0.7500  0.2500   0.0000   0.0156250
+0.7500  0.5000   0.0000   0.0156250
+0.7500  0.7500   0.0000   0.0156250
+0.0000  0.0000   0.2500   0.0156250
+0.0000  0.2500   0.2500   0.0156250
+0.0000  0.5000   0.2500   0.0156250
+0.0000  0.7500   0.2500   0.0156250
+0.2500  0.0000   0.2500   0.0156250
+0.2500  0.2500   0.2500   0.0156250
+0.2500  0.5000   0.2500   0.0156250
+0.2500  0.7500   0.2500   0.0156250
+0.5000  0.0000   0.2500   0.0156250
+0.5000  0.2500   0.2500   0.0156250
+0.5000  0.5000   0.2500   0.0156250
+0.5000  0.7500   0.2500   0.0156250
+0.7500  0.0000   0.2500   0.0156250
+0.7500  0.2500   0.2500   0.0156250
+0.7500  0.5000   0.2500   0.0156250
+0.7500  0.7500   0.2500   0.0156250
+0.0000  0.0000   0.5000   0.0156250
+0.0000  0.2500   0.5000   0.0156250
+0.0000  0.5000   0.5000   0.0156250
+0.0000  0.7500   0.5000   0.0156250
+0.2500  0.0000   0.5000   0.0156250
+0.2500  0.2500   0.5000   0.0156250
+0.2500  0.5000   0.5000   0.0156250
+0.2500  0.7500   0.5000   0.0156250
+0.5000  0.0000   0.5000   0.0156250
+0.5000  0.2500   0.5000   0.0156250
+0.5000  0.5000   0.5000   0.0156250
+0.5000  0.7500   0.5000   0.0156250
+0.7500  0.0000   0.5000   0.0156250
+0.7500  0.2500   0.5000   0.0156250
+0.7500  0.5000   0.5000   0.0156250
+0.7500  0.7500   0.5000   0.0156250
+0.0000  0.0000   0.7500   0.0156250
+0.0000  0.2500   0.7500   0.0156250
+0.0000  0.5000   0.7500   0.0156250
+0.0000  0.7500   0.7500   0.0156250
+0.2500  0.0000   0.7500   0.0156250
+0.2500  0.2500   0.7500   0.0156250
+0.2500  0.5000   0.7500   0.0156250
+0.2500  0.7500   0.7500   0.0156250
+0.5000  0.0000   0.7500   0.0156250
+0.5000  0.2500   0.7500   0.0156250
+0.5000  0.5000   0.7500   0.0156250
+0.5000  0.7500   0.7500   0.0156250
+0.7500  0.0000   0.7500   0.0156250
+0.7500  0.2500   0.7500   0.0156250
+0.7500  0.5000   0.7500   0.0156250
+0.7500  0.7500   0.7500   0.0156250
diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT-nscf b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT-nscf
@@ -0,0 +1,67 @@
+K_POINTS
+64
+Direct
+0.0000  0.0000   0.0000   0.0156250
+0.0000  0.2500   0.0000   0.0156250
+0.0000  0.5000   0.0000   0.0156250
+0.0000  0.7500   0.0000   0.0156250
+0.2500  0.0000   0.0000   0.0156250
+0.2500  0.2500   0.0000   0.0156250
+0.2500  0.5000   0.0000   0.0156250
+0.2500  0.7500   0.0000   0.0156250
+0.5000  0.0000   0.0000   0.0156250
+0.5000  0.2500   0.0000   0.0156250
+0.5000  0.5000   0.0000   0.0156250
+0.5000  0.7500   0.0000   0.0156250
+0.7500  0.0000   0.0000   0.0156250
+0.7500  0.2500   0.0000   0.0156250
+0.7500  0.5000   0.0000   0.0156250
+0.7500  0.7500   0.0000   0.0156250
+0.0000  0.0000   0.2500   0.0156250
+0.0000  0.2500   0.2500   0.0156250
+0.0000  0.5000   0.2500   0.0156250
+0.0000  0.7500   0.2500   0.0156250
+0.2500  0.0000   0.2500   0.0156250
+0.2500  0.2500   0.2500   0.0156250
+0.2500  0.5000   0.2500   0.0156250
+0.2500  0.7500   0.2500   0.0156250
+0.5000  0.0000   0.2500   0.0156250
+0.5000  0.2500   0.2500   0.0156250
+0.5000  0.5000   0.2500   0.0156250
+0.5000  0.7500   0.2500   0.0156250
+0.7500  0.0000   0.2500   0.0156250
+0.7500  0.2500   0.2500   0.0156250
+0.7500  0.5000   0.2500   0.0156250
+0.7500  0.7500   0.2500   0.0156250
+0.0000  0.0000   0.5000   0.0156250
+0.0000  0.2500   0.5000   0.0156250
+0.0000  0.5000   0.5000   0.0156250
+0.0000  0.7500   0.5000   0.0156250
+0.2500  0.0000   0.5000   0.0156250
+0.2500  0.2500   0.5000   0.0156250
+0.2500  0.5000   0.5000   0.0156250
+0.2500  0.7500   0.5000   0.0156250
+0.5000  0.0000   0.5000   0.0156250
+0.5000  0.2500   0.5000   0.0156250
+0.5000  0.5000   0.5000   0.0156250
+0.5000  0.7500   0.5000   0.0156250
+0.7500  0.0000   0.5000   0.0156250
+0.7500  0.2500   0.5000   0.0156250
+0.7500  0.5000   0.5000   0.0156250
+0.7500  0.7500   0.5000   0.0156250
+0.0000  0.0000   0.7500   0.0156250
+0.0000  0.2500   0.7500   0.0156250
+0.0000  0.5000   0.7500   0.0156250
+0.0000  0.7500   0.7500   0.0156250
+0.2500  0.0000   0.7500   0.0156250
+0.2500  0.2500   0.7500   0.0156250
+0.2500  0.5000   0.7500   0.0156250
+0.2500  0.7500   0.7500   0.0156250
+0.5000  0.0000   0.7500   0.0156250
+0.5000  0.2500   0.7500   0.0156250
+0.5000  0.5000   0.7500   0.0156250
+0.5000  0.7500   0.7500   0.0156250
+0.7500  0.0000   0.7500   0.0156250
+0.7500  0.2500   0.7500   0.0156250
+0.7500  0.5000   0.7500   0.0156250
+0.7500  0.7500   0.7500   0.0156250
diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT-scf b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT-scf
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+12 12 12 0 0 0
diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/STRU b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+C 12.000 C.LDA.UPF
+
+NUMERICAL_ORBITAL
+C_lda_8.0au_100Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+6.1
+
+LATTICE_VECTORS
+-0.5 0.0 0.5
+ 0.0 0.5 0.5
+-0.5 0.5 0.0
+
+ATOMIC_POSITIONS
+Direct
+C	
+0.0
+2
+ 0.875  0.875  0.875 0 0 0
+ 0.125  0.125  0.125 0 0 0