Refactor: refactor hsolver-lcao func (#5148)

* refactor hsolver-lcao func * remove useless value in hsolver_lcaopw
deepmodeling · Sep 24, 2024 · b083759 · b083759
1 parent 6212f84
commit b083759
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Showing 12 changed files with 255 additions and 267 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
diff --git a/source/module_esolver/esolver_ks_lcao_tddft.cpp b/source/module_esolver/esolver_ks_lcao_tddft.cpp
@@ -11,8 +11,8 @@
 //--------------temporary----------------------------
 #include "module_base/blas_connector.h"
 #include "module_base/global_function.h"
-#include "module_base/scalapack_connector.h"
 #include "module_base/lapack_connector.h"
+#include "module_base/scalapack_connector.h"
 #include "module_elecstate/module_charge/symmetry_rho.h"
 #include "module_elecstate/occupy.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" // need divide_HS_in_frag
@@ -73,34 +73,34 @@ void ESolver_KS_LCAO_TDDFT::before_all_runners(const Input_para& inp, UnitCell&
     GlobalC::ppcell.init_vloc(GlobalC::ppcell.vloc, pw_rho);
 
     // 3) initialize the electronic states for TDDFT
-    if (this->pelec == nullptr) {
-        this->pelec = new elecstate::ElecStateLCAO_TDDFT(
-            &this->chr,
-            &kv,
-            kv.get_nks(),
-            &this->GK, // mohan add 2024-04-01
-            this->pw_rho,
-            pw_big);
+    if (this->pelec == nullptr)
+    {
+        this->pelec = new elecstate::ElecStateLCAO_TDDFT(&this->chr,
+                                                         &kv,
+                                                         kv.get_nks(),
+                                                         &this->GK, // mohan add 2024-04-01
+                                                         this->pw_rho,
+                                                         pw_big);
     }
 
     // 4) read the local orbitals and construct the interpolation tables.
     // initialize the pv
-    LCAO_domain::init_basis_lcao(this->pv, 
-                                 inp.onsite_radius, 
-								 inp.lcao_ecut,
-								 inp.lcao_dk,
-								 inp.lcao_dr,
-								 inp.lcao_rmax,
-                                 ucell, 
+    LCAO_domain::init_basis_lcao(this->pv,
+                                 inp.onsite_radius,
+                                 inp.lcao_ecut,
+                                 inp.lcao_dk,
+                                 inp.lcao_dr,
+                                 inp.lcao_rmax,
+                                 ucell,
                                  two_center_bundle_,
                                  orb_);
 
     // 5) allocate H and S matrices according to computational resources
     LCAO_domain::divide_HS_in_frag(PARAM.globalv.gamma_only_local, this->pv, kv.get_nks(), orb_);
 
-
     // 6) initialize Density Matrix
-    dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->init_DM(&kv, &this->pv, PARAM.inp.nspin);
+    dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)
+        ->init_DM(&kv, &this->pv, PARAM.inp.nspin);
 
     // 8) initialize the charge density
     this->pelec->charge->allocate(PARAM.inp.nspin);
@@ -169,7 +169,7 @@ void ESolver_KS_LCAO_TDDFT::hamilt2density(const int istep, const int iter, cons
         if (this->psi != nullptr)
         {
             hsolver::HSolverLCAO<std::complex<double>> hsolver_lcao_obj(&this->pv, PARAM.inp.ks_solver);
-            hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec_td, PARAM.inp.ks_solver, false);
+            hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec_td, false);
         }
     }
     // else
@@ -255,28 +255,28 @@ void ESolver_KS_LCAO_TDDFT::update_pot(const int istep, const int iter)
                 if (PARAM.inp.out_mat_hs[0])
                 {
                     ModuleIO::save_mat(istep,
-                        h_mat.p,
-                        GlobalV::NLOCAL,
-                        bit,
-                        PARAM.inp.out_mat_hs[1],
-                        1,
-                        PARAM.inp.out_app_flag,
-                        "H",
-                        "data-" + std::to_string(ik),
-                        this->pv,
-                        GlobalV::DRANK);
+                                       h_mat.p,
+                                       GlobalV::NLOCAL,
+                                       bit,
+                                       PARAM.inp.out_mat_hs[1],
+                                       1,
+                                       PARAM.inp.out_app_flag,
+                                       "H",
+                                       "data-" + std::to_string(ik),
+                                       this->pv,
+                                       GlobalV::DRANK);
 
                     ModuleIO::save_mat(istep,
-                        s_mat.p,
-                        GlobalV::NLOCAL,
-                        bit,
-                        PARAM.inp.out_mat_hs[1],
-                        1,
-                        PARAM.inp.out_app_flag,
-                        "S",
-                        "data-" + std::to_string(ik),
-                        this->pv,
-                        GlobalV::DRANK);
+                                       s_mat.p,
+                                       GlobalV::NLOCAL,
+                                       bit,
+                                       PARAM.inp.out_mat_hs[1],
+                                       1,
+                                       PARAM.inp.out_app_flag,
+                                       "S",
+                                       "data-" + std::to_string(ik),
+                                       this->pv,
+                                       GlobalV::DRANK);
                 }
             }
         }
@@ -416,8 +416,8 @@ void ESolver_KS_LCAO_TDDFT::after_scf(const int istep)
     }
     if (TD_Velocity::out_current == true)
     {
-        elecstate::DensityMatrix<std::complex<double>, double>* tmp_DM = 
-        dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->get_DM();
+        elecstate::DensityMatrix<std::complex<double>, double>* tmp_DM
+            = dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->get_DM();
 
         ModuleIO::write_current(istep,
                                 this->psi,

diff --git a/source/module_esolver/lcao_nscf.cpp b/source/module_esolver/lcao_nscf.cpp
@@ -53,7 +53,7 @@ void ESolver_KS_LCAO<TK, TR>::nscf() {
     // istep becomes istep-1, this should be fixed in future
     int istep = 0;
     hsolver::HSolverLCAO<TK> hsolver_lcao_obj(&(this->pv), PARAM.inp.ks_solver);
-    hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, PARAM.inp.ks_solver, true);
+    hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, true);
 
     time_t time_finish = std::time(nullptr);
     ModuleBase::GlobalFunc::OUT_TIME("cal_bands", time_start, time_finish);

diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp
@@ -13,7 +13,7 @@ void SpinConstrain<std::complex<double>, base_device::DEVICE_CPU>::cal_mw_from_l
 
     // diagonalization without update charge
     hsolver::HSolverLCAO<std::complex<double>> hsolver_lcao_obj(this->ParaV, this->KS_SOLVER);
-    hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, this->KS_SOLVER, true);
+    hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, true);
 
     elecstate::ElecStateLCAO<std::complex<double>>* pelec_lcao
         = dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec);