Merge branch 'ABACUS_2.2.0_beta' of https://github.com.cnpmjs.org/deepmodeling/abacus-develop into ABACUS_2.2.0_beta

Author: pxlxingliang

source/module_cell/read_atoms.cpp

@@ -618,7 +618,7 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o
                                         mv.z = true ;
                                         atoms[it].vel[ia].set(0,0,0);
 #ifndef __CMD
-										atoms[it].mag[ia]=magnet.start_magnetization[it];
+										//atoms[it].mag[ia]=magnet.start_magnetization[it];//if this line is used, default startmag_type would be 2
 #endif										
 										atoms[it].angle1[ia]=0;
 										atoms[it].angle2[ia]=0;

source/src_pdiag/diag_scalapack_gvx.cpp

@@ -42,7 +42,7 @@ std::pair<int,std::vector<int>> Diag_Scalapack_gvx::pdsygvx_once(
 	if (info)
 		throw std::runtime_error("info = "+ModuleBase::GlobalFunc::TO_STRING(info)+".\n"+ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__));
 
-	GlobalV::ofs_running<<"lwork="<<work[0]<<"\t"<<"liwork="<<iwork[0]<<std::endl;
+//	GlobalV::ofs_running<<"lwork="<<work[0]<<"\t"<<"liwork="<<iwork[0]<<std::endl;
 	lwork = work[0];
 	work.resize(lwork,0);
 	liwork = iwork[0];
@@ -55,7 +55,7 @@ std::pair<int,std::vector<int>> Diag_Scalapack_gvx::pdsygvx_once(
 		work.data(), &lwork,
 		iwork.data(), &liwork,
 		ifail.data(), iclustr.data(), gap.data(), &info);
-	GlobalV::ofs_running<<"M="<<M<<"\t"<<"NZ="<<NZ<<std::endl;
+//	GlobalV::ofs_running<<"M="<<M<<"\t"<<"NZ="<<NZ<<std::endl;
 
 	if(info==0)
 		return std::make_pair(info, std::vector<int>{});
@@ -110,7 +110,7 @@ std::pair<int,std::vector<int>> Diag_Scalapack_gvx::pzhegvx_once(
 	if (info)
 		throw std::runtime_error("info="+ModuleBase::GlobalFunc::TO_STRING(info)+". "+ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__));
 
-	GlobalV::ofs_running<<"lwork="<<work[0]<<"\t"<<"lrwork="<<rwork[0]<<"\t"<<"liwork="<<iwork[0]<<std::endl;
+//	GlobalV::ofs_running<<"lwork="<<work[0]<<"\t"<<"lrwork="<<rwork[0]<<"\t"<<"liwork="<<iwork[0]<<std::endl;
 	lwork = work[0].real();
 	work.resize(lwork,0);
 	lrwork = rwork[0] + this->degeneracy_max * GlobalV::NLOCAL;
@@ -126,7 +126,7 @@ std::pair<int,std::vector<int>> Diag_Scalapack_gvx::pzhegvx_once(
 		rwork.data(), &lrwork,
 		iwork.data(), &liwork,
 		ifail.data(), iclustr.data(), gap.data(), &info);
-	GlobalV::ofs_running<<"M="<<M<<"\t"<<"NZ="<<NZ<<std::endl;
+//	GlobalV::ofs_running<<"M="<<M<<"\t"<<"NZ="<<NZ<<std::endl;
 
 	if(info==0)
 		return std::make_pair(info, std::vector<int>{});

source/src_pw/charge.cpp

@@ -331,7 +331,7 @@ void Charge::atomic_rho(const int spin_number_need, double** rho_in)const		// Pe
 				else if(spin_number_need==2)
 				{
 					if(startmag_type==1)
-					{ cout<<"this should not be called";
+					{
 						for (int ig = 0; ig < GlobalC::pw.ngmc ; ig++)
 						{
 							const std::complex<double> swap = GlobalC::pw.strucFac(it, ig)* rho_lgl[GlobalC::pw.ig2ngg[ig]];
@@ -375,7 +375,7 @@ void Charge::atomic_rho(const int spin_number_need, double** rho_in)const		// Pe
 				{
 					//noncolinear case
 					if(startmag_type == 1)
-					{cout<<"this would not be call";
+					{
 						for (int ig = 0; ig < GlobalC::pw.ngmc ; ig++)
 						{
 							const std::complex<double> swap = GlobalC::pw.strucFac(it, ig)* rho_lgl[GlobalC::pw.ig2ngg[ig]];

source/src_pw/forces.cpp

@@ -264,6 +264,7 @@ void Forces::print(const std::string &name, const ModuleBase::matrix &f, bool ry
 
 	GlobalV::ofs_running << " " << std::setw(8) << "atom" << std::setw(15) << "x" << std::setw(15) << "y" << std::setw(15) << "z" << std::endl;
 	GlobalV::ofs_running << std::setiosflags(ios::showpos);
+    GlobalV::ofs_running << std::setprecision(8);
 
 	const double fac = ModuleBase::Ry_to_eV / 0.529177;
 

tests/integrate/801_PW_LT_sc/INPUT

@@ -0,0 +1,18 @@
+INPUT_PARAMETERS
+#Parameters	(System)
+suffix                  autotest
+ntype			1
+nbands			4
+atom_file		STRU
+kpoint_file		KPT
+pseudo_dir		../tools/PP_ORB/
+calculation             scf 		
+latname			sc
+#Parameters (PW)
+ecutwfc			25.0              # Rydberg
+#Parameters (electronic)
+basis_type		pw 	
+dr2			1e-10
+
+force                   1
+stress                  1

tests/integrate/801_PW_LT_sc/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0

tests/integrate/801_PW_LT_sc/STRU

@@ -0,0 +1,16 @@
+#This is the atom file containing all the information
+#about the lattice structure.
+
+ATOMIC_SPECIES
+H 1.0008   H.pz-vbc.UPF
+
+LATTICE_CONSTANT
+10.0  			#Lattice constant
+
+ATOMIC_POSITIONS
+Cartesian   		#Cartesian(Unit is LATTICE_CONSTANT)
+H 			#Name of element	
+0.0			#Magnetic for this element.
+2			#Number of atoms
+0.00 0.00 -0.0661400 0 0 0	#x,y,z, move_x, move_y, move_z
+0.00 0.00  0.0661400 0 0 0	#x,y,z, move_x, move_y, move_z

tests/integrate/801_PW_LT_sc/jd

@@ -0,0 +1 @@
+sc (simple cubic) for pw base

tests/integrate/801_PW_LT_sc/result.ref

@@ -0,0 +1,5 @@
+etotref -30.3983392986650216
+etotperatomref -15.1991696493
+totalforceref 6.695464
+totalstressref 32.286157
+totaltimeref +0.36

tests/integrate/CASES

@@ -79,3 +79,4 @@
 601_NO_TDDFT_N2_occ
 #701_LJ_Ar
 
+801_PW_LT_sc