add build_overlap in setup_deepks.h

Author: mohanchen

source/source_basis/module_nao/two_center_bundle.h

@@ -1,5 +1,5 @@
-#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_BASIS_MODULE_NAO_TWO_CENTER_BUNDLE_H
-#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_BASIS_MODULE_NAO_TWO_CENTER_BUNDLE_H
+#ifndef TWO_CENTER_BUNDLE_H
+#define TWO_CENTER_BUNDLE_H
 
 #include "source_basis/module_ao/ORB_read.h"
 #include "source_basis/module_nao/two_center_integrator.h"

source/source_esolver/esolver_ks_lcao.cpp

@@ -7,10 +7,6 @@
 #include "source_estate/module_charge/symmetry_rho.h"
 #include "source_lcao/LCAO_domain.h" // need DeePKS_init
 #include "source_lcao/module_dftu/dftu.h"
-#ifdef __MLALGO
-#include "source_lcao/module_deepks/LCAO_deepks.h"
-#include "source_lcao/module_deepks/LCAO_deepks_interface.h"
-#endif
 #include "source_lcao/FORCE_STRESS.h"
 #include "source_estate/elecstate_lcao.h"
 #include "source_lcao/hamilt_lcao.h"
@@ -336,43 +332,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
 		}
 #endif
 		elecstate::setup_dm<TK>(ucell, estate, this->psi, this->chr, iter, exx_two_level_step);
-
-/*
-    if (iter == 1 && exx_two_level_step == 0)
-    {
-        std::cout << " WAVEFUN -> CHARGE " << std::endl;
-
-        // calculate the density matrix using read in wave functions
-        // and then calculate the charge density on grid.
-
-        estate->skip_weights = true;
-        elecstate::calculate_weights(estate->ekb,
-                estate->wg,
-                estate->klist,
-                estate->eferm,
-                estate->f_en,
-                estate->nelec_spin,
-                estate->skip_weights);
-
-        elecstate::calEBand(estate->ekb, estate->wg, estate->f_en);
-        elecstate::cal_dm_psi(estate->DM->get_paraV_pointer(), estate->wg, *this->psi, *(estate->DM));
-        estate->DM->cal_DMR();
-
-        estate->psiToRho(*this->psi);
-        estate->skip_weights = false;
-
-        elecstate::cal_ux(ucell);
-
-        //! update the potentials by using new electron charge density
-        estate->pot->update_from_charge(&this->chr, &ucell);
-
-        //! compute the correction energy for metals
-        estate->f_en.descf = estate->cal_delta_escf();
-    }
-
-*/
-
-
 	}
 
 #ifdef __EXX
@@ -409,11 +368,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
     {
         this->p_hamilt->refresh();
     }
-    // if (iter == 1 && istep == 0)
-    // {
-    //     // initialize DMR
-    //     this->deepks.ld.init_DMR(ucell, orb_, this->pv, this->gd);
-    // }
 #endif
 
     if (PARAM.inp.vl_in_h)

source/source_esolver/lcao_before_scf.cpp

@@ -6,9 +6,6 @@
 #include "source_cell/module_neighbor/sltk_grid_driver.h"
 #include "source_io/module_parameter/parameter.h"
 #include "source_estate/elecstate_tools.h"
-#ifdef __MLALGO
-#include "source_lcao/module_deepks/LCAO_deepks.h"
-#endif
 #include "source_estate/elecstate_lcao.h"
 #include "source_lcao/LCAO_domain.h"
 #include "source_lcao/module_operator_lcao/op_exx_lcao.h"
@@ -140,9 +137,13 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
         );
     }
 
-#ifdef __MLALGO
+
     // 9) for each ionic step, the overlap <phi|alpha> must be rebuilt
     // since it depends on ionic positions
+    this->deepks.build_overlap(ucell, orb_, pv, gd, *(two_center_bundle_.overlap_orb_alpha), PARAM.inp);
+
+/*
+#ifdef __MLALGO
     if (PARAM.globalv.deepks_setorb)
     {
         const Parallel_Orbitals* pv = &this->pv;
@@ -159,6 +160,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
         }
     }
 #endif
+*/
 
     // 10) prepare sc calculation
     if (PARAM.inp.sc_mag_switch)

source/source_lcao/setup_deepks.cpp

@@ -8,6 +8,38 @@ Setup_DeePKS<TK>::Setup_DeePKS(){}
 template <typename TK>
 Setup_DeePKS<TK>::~Setup_DeePKS(){}
 
+
+template <typename TK>
+void Setup_DeePKS<TK>::build_overlap(
+		const UnitCell &ucell,
+		const LCAO_Orbitals &orb,
+		const Parallel_Orbitals &pv,
+		const Grid_Driver &gd,
+        TwoCenterIntegrator &overlap_orb_alpha,
+		const Input_para &inp)
+{
+#ifdef __MLALGO
+	// 9) for each ionic step, the overlap <phi|alpha> must be rebuilt
+	// since it depends on ionic positions
+	if (PARAM.globalv.deepks_setorb)
+	{
+		// allocate <phi(0)|alpha(R)>, phialpha is different every ion step, so it is allocated here
+		DeePKS_domain::allocate_phialpha(inp.cal_force, ucell, orb, gd, &pv, this->ld.phialpha);
+
+		// build and save <phi(0)|alpha(R)> at beginning
+		DeePKS_domain::build_phialpha(inp.cal_force, ucell, orb, gd,
+				&pv, overlap_orb_alpha, this->ld.phialpha);
+
+		if (inp.deepks_out_unittest)
+		{
+			DeePKS_domain::check_phialpha(inp.cal_force, ucell, orb,
+					gd, &pv, this->ld.phialpha, GlobalV::MY_RANK);
+		}
+	}
+#endif
+}
+
+
 template <typename TK>
 void Setup_DeePKS<TK>::before_runner(const UnitCell& ucell, // unitcell
 	const int nks, // number of k points

source/source_lcao/setup_deepks.h

@@ -5,6 +5,7 @@
 #include "source_io/module_parameter/input_parameter.h" // Input_para
 #include "source_basis/module_ao/parallel_orbitals.h" // parallel orbitals
 #include "source_basis/module_ao/ORB_read.h" // orb
+#include "source_basis/module_nao/two_center_integrator.h" // overlap_orb_alpha 
 
 #ifdef __MLALGO
 #include "source_lcao/module_deepks/LCAO_deepks.h" // deepks
@@ -26,12 +27,20 @@ class Setup_DeePKS
     std::string dpks_out_type;
 
 	void before_runner(
-			const UnitCell& ucell, // unitcell
+			const UnitCell &ucell, // unitcell
 			const int nks, // k points
             const LCAO_Orbitals &orb, // orbital info
 			Parallel_Orbitals &pv, // parallel orbitals
 			const Input_para &inp);
 
+    void build_overlap(
+		const UnitCell &ucell,
+		const LCAO_Orbitals &orb,
+		const Parallel_Orbitals &pv,
+		const Grid_Driver &gd,
+        TwoCenterIntegrator &overlap_orb_alpha,
+		const Input_para &inp);
+
     void write_forces(
 		const ModuleBase::matrix &fcs,
 		const ModuleBase::matrix &fvnl_dalpha,