Refactor: merge before_all_runners of tddft and lcao

Author: YuLiu98

source/module_elecstate/elecstate_lcao_tddft.cpp

@@ -12,8 +12,8 @@ namespace elecstate
 // multi-k case
 void ElecStateLCAO_TDDFT::psiToRho_td(const psi::Psi<std::complex<double>>& psi)
 {
-    ModuleBase::TITLE("ElecStateLCAO", "psiToRho");
-    ModuleBase::timer::tick("ElecStateLCAO", "psiToRho");
+    ModuleBase::TITLE("ElecStateLCAO_TDDFT", "psiToRho_td");
+    ModuleBase::timer::tick("ElecStateLCAO_TDDFT", "psiToRho_td");
 
     this->calculate_weights_td();
     this->calEBand();
@@ -41,7 +41,7 @@ void ElecStateLCAO_TDDFT::psiToRho_td(const psi::Psi<std::complex<double>>& psi)
 
     this->charge->renormalize_rho();
 
-    ModuleBase::timer::tick("ElecStateLCAO", "psiToRho");
+    ModuleBase::timer::tick("ElecStateLCAO_TDDFT", "psiToRho_td");
     return;
 }
 

source/module_esolver/esolver_gets.h

@@ -48,7 +48,7 @@ class ESolver_GetS : public ESolver_KS<TK>
 
     TwoCenterBundle two_center_bundle_;
 
-    //   // temporary introduced during removing GlobalC::ORB
+    // temporary introduced during removing GlobalC::ORB
     LCAO_Orbitals orb_;
 };
 } // namespace ModuleESolver

source/module_esolver/esolver_ks_lcao.cpp

@@ -56,6 +56,7 @@
 
 //-----HSolver ElecState Hamilt--------
 #include "module_elecstate/elecstate_lcao.h"
+#include "module_elecstate/elecstate_lcao_tddft.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
 #include "module_hsolver/hsolver_lcao.h"
 // function used by deepks
@@ -128,14 +129,26 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
     // autoset nbands in ElecState, it should before basis_init (for Psi 2d division)
     if (this->pelec == nullptr)
     {
-        // TK stands for double and complex<double>?
-        this->pelec = new elecstate::ElecStateLCAO<TK>(&(this->chr), // use which parameter?
-                                                       &(this->kv),
-                                                       this->kv.get_nks(),
-                                                       &(this->GG), // mohan add 2024-04-01
-                                                       &(this->GK), // mohan add 2024-04-01
-                                                       this->pw_rho,
-                                                       this->pw_big);
+        if (inp.esolver_type == "tddft")
+        {
+            this->pelec = new elecstate::ElecStateLCAO_TDDFT(&(this->chr),
+                                                             &(this->kv),
+                                                             this->kv.get_nks(),
+                                                             &(this->GK), // mohan add 2024-04-01
+                                                             this->pw_rho,
+                                                             this->pw_big);
+        }
+        else
+        {
+            // TK stands for double and complex<double>?
+            this->pelec = new elecstate::ElecStateLCAO<TK>(&(this->chr), // use which parameter?
+                                                           &(this->kv),
+                                                           this->kv.get_nks(),
+                                                           &(this->GG), // mohan add 2024-04-01
+                                                           &(this->GK), // mohan add 2024-04-01
+                                                           this->pw_rho,
+                                                           this->pw_big);
+        }
     }
 
     // 3) init LCAO basis
@@ -222,7 +235,8 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
 #endif
 
     // 12) set occupations
-    if (PARAM.inp.ocp)
+    // tddft does not need to set occupations in the first scf
+    if (PARAM.inp.ocp && inp.esolver_type != "tddft")
     {
         this->pelec->fixed_weights(PARAM.inp.ocp_kb, PARAM.inp.nbands, PARAM.inp.nelec);
     }

source/module_esolver/esolver_ks_lcao_tddft.cpp

@@ -66,54 +66,8 @@ ESolver_KS_LCAO_TDDFT::~ESolver_KS_LCAO_TDDFT()
 
 void ESolver_KS_LCAO_TDDFT::before_all_runners(const Input_para& inp, UnitCell& ucell)
 {
-    // 1) run "before_all_runners" in ESolver_KS
-    ESolver_KS::before_all_runners(inp, ucell);
-
-    // 2) initialize the local pseudopotential with plane wave basis set
-    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);
-    }
-
-    // 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,
-                                 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);
-
-    // 8) initialize the charge density
-    this->pelec->charge->allocate(PARAM.inp.nspin);
-    this->pelec->omega = GlobalC::ucell.omega; // this line is very odd.
-
-    // 9) initializee the potential
-    this->pelec->pot = new elecstate::Potential(pw_rhod,
-                                                pw_rho,
-                                                &GlobalC::ucell,
-                                                &(GlobalC::ppcell.vloc),
-                                                &(sf),
-                                                &(pelec->f_en.etxc),
-                                                &(pelec->f_en.vtxc));
+    // 1) run before_all_runners in ESolver_KS_LCAO
+    ESolver_KS_LCAO<std::complex<double>, double>::before_all_runners(inp, ucell);
 
     // this line should be optimized
     this->pelec_td = dynamic_cast<elecstate::ElecStateLCAO_TDDFT*>(this->pelec);