merge deepmodeling/abacus-develop/develop branch with develop branch

source/module_cell/read_atoms.cpp

@@ -589,7 +589,7 @@ 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];//if this line is used, default startmag_type would be 2
+										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;
@@ -633,7 +633,6 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o
 														tmp=ifpos.get();
 													}
 
-													cout<<"tmp"<<tmp<<'\n';
 													if((tmp >= 48 && tmp <= 57) or tmp=='-')
 													{
 														ifpos.putback(tmp);

source/module_symmetry/symmetry.cpp

@@ -127,7 +127,7 @@ void Symmetry::analy_sys(const UnitCell_pseudo &ucell, std::ofstream &ofs_runnin
 	new_lat.e11=a1.x; new_lat.e12=a1.y; new_lat.e13=a1.z;
 	new_lat.e21=a2.x; new_lat.e22=a2.y; new_lat.e23=a2.z;
 	new_lat.e31=a3.x; new_lat.e32=a3.y; new_lat.e33=a3.z;
-	output::printM3(ofs_running,"STANDARD LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)",new_lat);
+	//output::printM3(ofs_running,"STANDARD LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)",new_lat);
 
 	int iat=0;
 	for(int it=0; it<ucell.ntype; ++it)
@@ -156,21 +156,31 @@ void Symmetry::analy_sys(const UnitCell_pseudo &ucell, std::ofstream &ofs_runnin
 	}
 
 
-	Symm_Other::print1(ibrav, cel_const, ofs_running);
-
+	//Symm_Other::print1(ibrav, cel_const, ofs_running);
+        Symm_Other::print1(real_brav, cel_const, ofs_running);
 	this->change_lattice();
     //this->pricell();         // pengfei Li 2018-05-14 
          //for( iat =0 ; iat < ucell.nat ; iat++)   
 //         std::cout << " newpos_now = " << newpos[3*iat] << " " << newpos[3*iat+1] << " " << newpos[3*iat+2] << std::endl;
-	ModuleBase::GlobalFunc::OUT(ofs_running,"ibrav",ibrav);
-    this->setgroup(this->symop, this->nop, this->ibrav);
-    //now select all symmetry operations which reproduce the lattice
-    //to find those symmetry operations which reproduce the entire crystal
-    this->getgroup(this->nrot, this->nrotk, ofs_running);
-    // find the name of point group
-    this->pointgroup(this->nrot, this->pgnumber, this->pgname, this->gmatrix, ofs_running);
-    ModuleBase::GlobalFunc::OUT(ofs_running,"POINT GROUP", this->pgname);
-    //write();
+	test_brav = true; // output the real ibrav and point group
+	ModuleBase::GlobalFunc::OUT(ofs_running,"ibrav",real_brav);
+	this->setgroup(this->symop, this->nop, this->real_brav);
+	this->getgroup(this->nrot, this->nrotk, ofs_running);
+	this->pointgroup(this->nrot, this->pgnumber, this->pgname, this->gmatrix, ofs_running);
+	ModuleBase::GlobalFunc::OUT(ofs_running,"POINT GROUP", this->pgname);
+    ofs_running<<"Warning : If the optimal symmetric configuration is not the input configuration, "<<'\n';
+    ofs_running<<"you have to manually change configurations, ABACUS would only calculate the input structure!"<<'\n';
+
+	test_brav = false;  // use the input ibrav to calculate
+	//ModuleBase::GlobalFunc::OUT(ofs_running,"ibrav",ibrav);
+	this->setgroup(this->symop, this->nop, this->ibrav);
+	//now select all symmetry operations which reproduce the lattice
+	//to find those symmetry operations which reproduce the entire crystal
+	this->getgroup(this->nrot, this->nrotk, ofs_running);
+	// find the name of point group
+	this->pointgroup(this->nrot, this->pgnumber, this->pgname, this->gmatrix, ofs_running);
+	// ModuleBase::GlobalFunc::OUT(ofs_running,"POINT GROUP", this->pgname);
+	//write();
 
     delete[] dirpos;
 	delete[] newpos;
@@ -705,6 +715,7 @@ void Symmetry::lattice_type(
 //	GlobalV::ofs_running << " pre_brav=" << pre_brav << std::endl;
 //	GlobalV::ofs_running << " temp_brav=" << temp_brav << std::endl;
 
+
     if ( temp_brav < pre_brav)
     {
         //if the symmetry of the new vectors is higher, store the new ones
@@ -771,7 +782,6 @@ void Symmetry::lattice_type(
             }
         }
         ofs.close();
-
 
     }
 
@@ -811,9 +821,12 @@ void Symmetry::lattice_type(
         }
     }*/
     brav = pre_brav;
-    bravname = get_brav_name(brav);
+    //brav = temp_brav;
+    //bravname = get_brav_name(brav);
+    real_brav = temp_brav;     // pengfei Li 15-3-2022
+    bravname = get_brav_name(real_brav);
 
-    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"BRAVAIS TYPE",brav);
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"BRAVAIS TYPE",real_brav);
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"BRAVAIS LATTICE NAME",bravname);
     return;
 }
@@ -1209,8 +1222,12 @@ void Symmetry::getgroup(int &nrot, int &nrotk, std::ofstream &ofs_running)
     //total number of space group operations
 	//-----------------------------------------------------
     nrotk += nrot;
-	ModuleBase::GlobalFunc::OUT(ofs_running,"PURE POINT GROUP OPERATIONS",nrot);
-    ModuleBase::GlobalFunc::OUT(ofs_running,"SPACE GROUP OPERATIONS",nrotk);
+
+    if(test_brav)
+    {
+	    ModuleBase::GlobalFunc::OUT(ofs_running,"PURE POINT GROUP OPERATIONS",nrot);
+        ModuleBase::GlobalFunc::OUT(ofs_running,"SPACE GROUP OPERATIONS",nrotk);
+    }
 
 	//-----------------------------------------------------
     //fill the rest of matrices and vectors with zeros
@@ -1775,4 +1792,4 @@ void Symmetry::print_pos(const double* pos, const int &nat)
     }
     return;
 }
-}
+}

source/module_symmetry/symmetry.h

@@ -50,6 +50,7 @@ class Symmetry : public Symmetry_Basic
 	int sym_test;
 	int pbrav;
 	int ibrav;
+	int real_brav;    // the real ibrav for the cell     pengfei Li 3-15-2022
 	std::string ilattname;	//the bravais lattice type of the supercell
 	std::string plattname;	//the bravais lattice type of the primitive cell
 

source/module_symmetry/symmetry_basic.cpp

@@ -6,6 +6,7 @@
 //#include "../src_pw/global.h"
 #include "../module_base/mymath.h"
 //#include "symm_other.h"
+bool ModuleSymmetry::test_brav = 0;
 
 namespace ModuleSymmetry
 {
@@ -811,7 +812,11 @@ void Symmetry_Basic::setgroup(ModuleBase::Matrix3* symop, int &nop, const int &i
 		this->matrigen(symgen, 3, symop, nop);
 	}
 
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"ROTATION MATRICES",nop);
+	if(test_brav)
+	{
+		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"ROTATION MATRICES",nop);
+	}
+
 	if(GlobalV::test_symmetry > 1)
 	{
 		GlobalV::ofs_running<<" THERE ARE " << nop << " ROTATION MATRICES FOR THE PURE BRAVAIS LATTICE"<<std::endl;
@@ -939,14 +944,17 @@ void Symmetry_Basic::pointgroup(const int &nrot, int &pgnumber, std::string &pgn
 		else if(trace == -2 && det == -1) ++ns3; //mohan add 2012-01-15
 	}
 
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C2",nc2);
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C3",nc3);
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C4",nc4);
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C6",nc6);
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S1",ns1);
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S3",ns3);
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S4",ns4);
-	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S6",ns6);
+        if(test_brav)
+	{
+		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C2",nc2);
+		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C3",nc3);
+		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C4",nc4);
+		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"C6",nc6);
+		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S1",ns1);
+		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S3",ns3);
+		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S4",ns4);
+		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"S6",ns6);
+	}
 
 	if(nrot == 2)
 	{
@@ -1176,4 +1184,4 @@ void Symmetry_Basic::rotate( ModuleBase::Matrix3 &gmatrix, ModuleBase::Vector3<d
 	rk = rk%nr3;
 	return;
 }
-}
+}

source/module_symmetry/symmetry_basic.h

@@ -69,6 +69,10 @@ class Symmetry_Basic
 	void order_y(double *pos, const int &oldpos, const int &newpos);
 	void order_z(double *pos, const int &oldpos, const int &newpos);
 };
+
+//for test only
+extern bool test_brav;
+
 }//end of define namespace
 
 #endif

source/src_pw/charge.cpp

@@ -212,13 +212,11 @@ void Charge::atomic_rho(const int spin_number_need, double** rho_in)const		// Pe
 		// check the start magnetization
 		const int startmag_type = [&]()->int
 		{
-			if(GlobalV::NSPIN==4)		//zhengdy-soc, type 2 is still wrong.
-				return 1;
 			for(int it=0; it<GlobalC::ucell.ntype; it++)
-				for(int ia=0; ia<GlobalC::ucell.atoms[it].na; ia++)
-					if(GlobalC::ucell.atoms[it].mag[ia]!=0.0)
-						return 2;
-			return 1;
+			{
+				if( GlobalC::ucell.magnet.start_magnetization[it] != 0.0) return 1;
+			}
+			return 2;
 		}();
 		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_warning,"startmag_type",startmag_type);
 

source/src_pw/test/CMakeLists.txt

@@ -1,4 +1,6 @@
 remove_definitions(-D__MPI)
+remove_definitions(-D__CUDA)
+remove_definitions(-D__ROCM)
 AddTest(
   TARGET hsolver_david
   LIBS ${math_libs} base 

tests/integrate/207_NO_KP_OD/result.ref

@@ -1,2 +1,2 @@
-totaldosref 1189.53
-totaltimeref 1.0555
+totaldosref 1189.51
+totaltimeref 0.84239

tests/integrate/304_NO_GO_AF/jd

@@ -0,0 +1 @@
+test for initial magnetization from elements, anti-ferromagnetic Fe2, LCAO

tests/integrate/304_NO_GO_AF_atommag/INPUT

@@ -0,0 +1,34 @@
+INPUT_PARAMETERS
+suffix         autotest
+ntype          2
+#nbands   40 
+
+calculation    scf
+ecutwfc        20
+scf_thr            1.0e-8
+scf_nmax          50
+out_chg     0
+
+#init_chg    file
+#out_dos    1
+#dos_sigma    0.05
+#out_band    1
+
+smearing_method       gaussian
+smearing_sigma          0.02
+
+#cal_force     1
+#force_thr_ev    0.01
+#relax_method    cg
+#relax_bfgs_init    0.5
+
+mixing_type    pulay
+mixing_beta    0.4
+
+
+ks_solver     genelpa
+basis_type    lcao
+gamma_only    1
+symmetry      0
+nspin         2
+

tests/integrate/304_NO_GO_AF_atommag/KPT

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

tests/integrate/304_NO_GO_AF_atommag/STRU

@@ -0,0 +1,29 @@
+ATOMIC_SPECIES
+Fe1 1.000 ../tools/PP_ORB/Fe_ONCV_PBE-1.0.upf
+Fe2 1.000 ../tools/PP_ORB/Fe_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+../tools/PP_ORB/Fe_gga_9au_100Ry_4s2p2d1f.orb
+../tools/PP_ORB/Fe_gga_9au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+15
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe1
+0.0
+1
+0.00            0.00            0.00            1        1       1 mag 1.0
+
+Fe2
+0.0
+1
+0.50            0.50            0.50            1        1       1 mag -1.0
+
+

tests/integrate/304_NO_GO_AF_atommag/jd

@@ -0,0 +1 @@
+test for initial magnetization from atoms, anti-ferromagnetic Fe2, LCAO

tests/integrate/304_NO_GO_AF_atommag/result.ref

@@ -0,0 +1,3 @@
+etotref -6372.520190217967
+etotperatomref -3186.2600951090
+totaltimeref 12.081

tests/integrate/CASES

@@ -106,6 +106,7 @@
 301_NO_GO_DJ_Si
 #303_NO_GO_HP_15
 304_NO_GO_AF
+304_NO_GO_AF_atommag
 304_NO_GO_FM
 307_NO_GO_OH
 308_NO_GO_CF_RE