Merge pull request #140 from dyzheng/develop

Fix : ntype bug in hse example
abacusmodeling · May 13, 2022 · aff6b0d · aff6b0d
2 parents 0c06124 + a039715
commit aff6b0d
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Showing 2 changed files with 15 additions and 13 deletions.
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -121,6 +121,7 @@ gint_k_init.o\
 gint_k_vl.o\
 gint_k_rho.o\
 gint_k_fvl.o\
+gint_k_fvl_new.o\
 gint_k_env.o \
 ORB_control.o\
 ORB_read.o\

diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -143,6 +143,19 @@ namespace ModuleESolver
         int ion_step = 0;
         GlobalC::pot.init_pot(ion_step, GlobalC::pw.strucFac);
 
+        //------------------init Basis_lcao----------------------
+        // Init Basis should be put outside of Ensolver.
+        // * reading the localized orbitals/projectors
+        // * construct the interpolation tables.
+        this->Init_Basis_lcao(this->orb_con, inp, ucell);
+        //------------------init Basis_lcao----------------------
+
+        //------------------init Hamilt_lcao----------------------
+        // * allocate H and S matrices according to computational resources
+        // * set the 'trace' between local H/S and global H/S
+        this->LM.divide_HS_in_frag(GlobalV::GAMMA_ONLY_LOCAL, orb_con.ParaV);
+        //------------------init Hamilt_lcao----------------------
+
 #ifdef __MPI  
         // PLEASE simplify the Exx_Global interface
         // mohan add 2021-03-25
@@ -175,19 +188,7 @@ namespace ModuleESolver
 
         if (INPUT.dft_plus_dmft) GlobalC::dmft.init(INPUT, ucell);
 
-        //------------------init Basis_lcao----------------------
-        // Init Basis should be put outside of Ensolver.
-        // * reading the localized orbitals/projectors
-        // * construct the interpolation tables.
-        this->Init_Basis_lcao(this->orb_con, inp, ucell);
-        //------------------init Basis_lcao----------------------
-
-        //------------------init Hamilt_lcao----------------------
-        // * allocate H and S matrices according to computational resources
-        // * set the 'trace' between local H/S and global H/S
-        this->LM.divide_HS_in_frag(GlobalV::GAMMA_ONLY_LOCAL, orb_con.ParaV);
-        //------------------init Hamilt_lcao----------------------
-      //init Psi
+        //init Psi
         if (GlobalV::GAMMA_ONLY_LOCAL)
             this->LOWF.wfc_gamma.resize(GlobalV::NSPIN);
         else