Fix: stress error with Dojo pseudopotential and LIBXC

Author: dyzheng

source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp

@@ -188,7 +188,7 @@ std::pair<double,ModuleBase::matrix> XC_Functional_Libxc::convert_vtxc_v(
 		{
 			const double v_tmp = ModuleBase::e2 * vrho[ir*nspin+is] * sgn[ir*nspin+is];
 			v(is,ir) += v_tmp;
-			vtxc += v_tmp * rho[ir*nspin+is];
+			vtxc += v_tmp * (rho[ir*nspin+is] - 1.0/nspin*chr->rho_core[ir]);
 		}
 	}
 
@@ -204,7 +204,7 @@ std::pair<double,ModuleBase::matrix> XC_Functional_Libxc::convert_vtxc_v(
 		{
 			for( std::size_t ir=0; ir<nrxx; ++ir )
 			{
-				rvtxc += dh[is][ir] * rho[ir*nspin+is];
+				rvtxc += dh[is][ir] * (rho[ir*nspin+is] - 1.0/nspin*chr->rho_core[ir]);
 				v(is,ir) -= dh[is][ir];
 			}
 		}

tests/integrate/110_PW_DOJO_SY/INPUT

@@ -0,0 +1,31 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			autotest
+calculation     scf
+
+symmetry		1
+pseudo_dir	../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc			20
+scf_thr				1e-9
+scf_nmax			100
+#Parameters (3.Basis)
+basis_type		pw
+ks_solver               dav_subspace 
+pw_diag_ndim            2
+
+#Parameters (4.Smearing)
+smearing_method		gauss
+smearing_sigma			0.002
+
+#Parameters (5.Mixing)
+mixing_type		broyden
+mixing_beta		0.7
+
+dft_functional  XC_GGA_X_PBE+XC_GGA_C_PBE
+
+cal_force 1
+cal_stress 1
+
+pw_seed 1

tests/integrate/110_PW_DOJO_SY/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0

tests/integrate/110_PW_DOJO_SY/STRU

@@ -0,0 +1,34 @@
+ATOMIC_SPECIES
+Si 14.000 Si_dojo_soc.upf
+
+LATTICE_CONSTANT
+1.0
+
+LATTICE_VECTORS
+   10.20000    10.20000     0.00000
+   10.20000     0.00000    10.20000
+    0.00000    10.20000    10.20000
+
+ATOMIC_POSITIONS
+Direct
+
+Si
+0.0
+16
+  0.0000000   0.0000000   0.0000000 1 1 1
+  0.1250000   0.1250000   0.1250000 1 1 1
+  0.0000000   0.0000000   0.5000000 1 1 1
+  0.1250000   0.1250000   0.6250000 1 1 1
+  0.0000000   0.5000000   0.0000000 1 1 1
+  0.1250000   0.6250000   0.1250000 1 1 1
+  0.0000000   0.5000000   0.5000000 1 1 1
+  0.1250000   0.6250000   0.6250000 1 1 1
+  0.5000000   0.0000000   0.0000000 1 1 1
+  0.6250000   0.1250000   0.1250000 1 1 1
+  0.5000000   0.0000000   0.5000000 1 1 1
+  0.6250000   0.1250000   0.6250000 1 1 1
+  0.5000000   0.5000000   0.0000000 1 1 1
+  0.6250000   0.6250000   0.1250000 1 1 1
+  0.5000000   0.5000000   0.5000000 1 1 1
+  0.6250000   0.6250000   0.6250000 1 1 1
+

tests/integrate/110_PW_DOJO_SY/jd

@@ -0,0 +1 @@
+Aim to check stress/force/energy correctness with LIBXC and DOJO pseudopotential

tests/integrate/110_PW_DOJO_SY/result.ref

@@ -0,0 +1,8 @@
+etotref -1840.2800817366623960
+etotperatomref -115.0175051085
+totalforceref 0.000450
+totalstressref 124.874001
+pointgroupref T_d
+spacegroupref O_h
+nksibzref 3
+totaltimeref 3.44