Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop into debug

Author: sunliang98

source/src_lcao/FORCE_gamma_vl.cpp

@@ -23,7 +23,7 @@ void Force_LCAO_gamma::cal_fvl_dphi(
             GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(GlobalV::CURRENT_SPIN, ir);
         }
 
-        this->UHM->GG.cal_force(DM_in[is], GlobalC::pot.vr_eff1, fvl_dphi, svl_dphi, isforce, isstress);
+        this->UHM->GG.cal_force(DM_in, GlobalC::pot.vr_eff1, fvl_dphi, svl_dphi, isforce, isstress);
     }
 
     if(isstress)

source/src_lcao/gint_gamma.h

@@ -33,7 +33,7 @@ class Gint_Gamma
 	double cal_rho(double*** DM_in);
 
 	// (3) calcualte the forces related to grid
-	void cal_force(double** DM_in, const double*const vlocal,
+	void cal_force(double*** DM_in, const double*const vlocal,
 			ModuleBase::matrix& force, ModuleBase::matrix& stress,
 			const bool is_force, const bool is_stress);
 
@@ -112,8 +112,7 @@ class Gint_Gamma
 
 	// for calculatin of < dphi_i | Vlocal | phi_j > for foce calculation
 	// on regular FFT real space grid.
-	void gamma_force(const double*const vlocal) const;
-	void gamma_force_new(const double*const*const DM, const double*const vlocal,
+	void gamma_force(const double*const*const*const DM, const double*const vlocal,
 			ModuleBase::matrix& force, ModuleBase::matrix& stress,
 			const bool is_force, const bool is_stress);
 

source/src_lcao/gint_gamma_fvl.cpp

@@ -9,20 +9,20 @@
 
 #include "global_fp.h" // mohan add 2021-01-30
 
-void Gint_Gamma::cal_force(double** DM_in, const double*const vlocal, 
+void Gint_Gamma::cal_force(double*** DM_in, const double*const vlocal, 
         ModuleBase::matrix& force, ModuleBase::matrix& stress, 
         const bool is_force, const bool is_stress)
 {
     ModuleBase::TITLE("Grid_Integral","cal_force_new");
     ModuleBase::timer::tick("Gint_Gamma","cal_force_new");
     if(!is_force && !is_stress) return;
     this->save_atoms_on_grid(GlobalC::GridT);
-    this->gamma_force_new(DM_in, vlocal, force, stress, is_force, is_stress);
+    this->gamma_force(DM_in, vlocal, force, stress, is_force, is_stress);
 
     ModuleBase::timer::tick("Gint_Gamma","cal_force_new");
 }
 
-void Gint_Gamma::gamma_force_new(const double*const*const DM, const double*const vlocal,
+void Gint_Gamma::gamma_force(const double*const*const*const DM, const double*const vlocal,
         ModuleBase::matrix& force, ModuleBase::matrix& stress,
         const bool is_force, const bool is_stress)
 {
@@ -88,7 +88,7 @@ void Gint_Gamma::gamma_force_new(const double*const*const DM, const double*const
 
                     double *vldr3 = Gint_Tools::get_vldr3(vlocal, ncyz, ibx, jby, kbz, this->vfactor);
                     const Gint_Tools::Array_Pool<double> psir_vlbr3    = Gint_Tools::get_psir_vlbr3(na_grid, LD_pool, block_index, cal_flag, vldr3, psir_ylm.ptr_2D);
-                    const Gint_Tools::Array_Pool<double> psir_vlbr3_DM = Gint_Tools::get_psir_vlbr3_DM(na_grid, LD_pool, block_iw, block_size, block_index, cal_flag, psir_vlbr3.ptr_2D, DM);
+                    const Gint_Tools::Array_Pool<double> psir_vlbr3_DM = Gint_Tools::get_psir_vlbr3_DM(na_grid, LD_pool, block_iw, block_size, block_index, cal_flag, psir_vlbr3.ptr_2D, DM[GlobalV::CURRENT_SPIN]);
 
                     if(is_force)
                     {