Merge pull request #818 from dyzheng/new

fix : support both element magnetization and atomic magnetization for initial setting in STRU file

Author: dyzheng

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/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);
 

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