Merge pull request #114 from Qx80610702/develop

DFTU restart

Author: dyzheng

source/src_lcao/ELEC_scf.cpp

@@ -489,17 +489,6 @@ void ELEC_scf::scf(const int &istep)
 				GlobalC::chi0_hilbert.Chi();
 			}
 
-			//quxin add for DFT+U for nscf calculation
-			if(INPUT.dft_plus_u)
-			{
-				if(GlobalC::CHR.out_charge)
-				{
-					std::stringstream sst;
-					sst << GlobalV::global_out_dir << "onsite.dm";
-					GlobalC::dftu.write_occup_m( sst.str() );
-				}
-			}
-
 			for(int is=0; is<GlobalV::NSPIN; is++)
 			{
 				const int precision = 3;

source/src_lcao/dftu.cpp

@@ -253,7 +253,7 @@ void DFTU::init(
 		}
  	}
 
-	if(GlobalV::CALCULATION=="nscf")
+	if(GlobalV::CALCULATION=="nscf" || GlobalC::pot.start_pot == "file")
 	{
 		std::stringstream sst; 
 		sst << GlobalV::global_out_dir << "onsite.dm"; 
@@ -987,7 +987,7 @@ void DFTU::cal_energy_correction(const int istep)
 {
 	ModuleBase::TITLE("DFTU", "cal_energy_correction");
 	ModuleBase::timer::tick("DFTU", "cal_energy_correction");
-	if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1)
+	if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1 && GlobalC::pot.start_pot != "file")
 	{
 		ModuleBase::timer::tick("DFTU", "cal_energy_correction"); 
 		return;
@@ -1152,7 +1152,7 @@ void DFTU::cal_eff_pot_mat_complex(const int ik, const int istep, std::complex<d
 {
 	ModuleBase::TITLE("DFTU", "cal_eff_pot_mat");
 	ModuleBase::timer::tick("DFTU", "cal_eff_pot_mat");
- 	if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1)
+ 	if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1 && GlobalC::pot.start_pot != "file")
 	{
 		ModuleBase::timer::tick("DFTU", "cal_eff_pot_mat");
 		return;
@@ -1239,7 +1239,7 @@ void DFTU::cal_eff_pot_mat_real(const int ik, const int istep, double* eff_pot)
 {
 	ModuleBase::TITLE("DFTU", "cal_eff_pot_mat");
 	ModuleBase::timer::tick("DFTU", "cal_eff_pot_mat");
- 	if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1)
+ 	if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1 && GlobalC::pot.start_pot != "file")
 	{
 		ModuleBase::timer::tick("DFTU", "cal_eff_pot_mat");
 		return;
@@ -1325,6 +1325,13 @@ void DFTU::cal_eff_pot_mat_real(const int ik, const int istep, double* eff_pot)
 void DFTU::output()
 {
 	ModuleBase::TITLE("DFTU", "output");
+
+  if(GlobalC::CHR.out_charge)
+	{
+		std::stringstream sst;
+		sst << GlobalV::global_out_dir << "onsite.dm";
+		this->write_occup_m( sst.str() );
+	}
 
 	GlobalV::ofs_running << "//=========================L(S)DA+U===========================//" << std::endl;