Add test for compensating charge energy and force.

Author: ddhhss

tests/integrate/117_PW_comp_H2O/INPUT

@@ -0,0 +1,21 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix      	        autotest
+calculation             scf
+pseudo_dir              ../tools/PP_ORB/
+ntype                   2
+nbands                  20
+ecutwfc                 100
+scf_nmax                50
+symmetry                1
+cal_force               1
+
+#Parameters (Compensating charge)
+
+comp_chg               1
+comp_q                 1
+comp_l                 1
+comp_center            5
+comp_dim               2
+
+nelec                  9

tests/integrate/117_PW_comp_H2O/KPT

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

tests/integrate/117_PW_comp_H2O/README

@@ -0,0 +1,4 @@
+This test for: compensating charge energy and force correction
+*H2O
+*PW
+*kpoints 1*1*1

tests/integrate/117_PW_comp_H2O/STRU

@@ -0,0 +1,29 @@
+ATOMIC_SPECIES
+H 1.008 H_ONCV_PBE-1.0.upf
+O 15.9994 O_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+H_gga_6au_60Ry_2s1p.orb
+O_gga_6au_60Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+1
+
+LATTICE_VECTORS
+10 0 0
+0 10 0
+0 0 10
+
+ATOMIC_POSITIONS
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
+
+H
+0.0
+2
+0.000 0.000 1.815 0 0 0
+0.057 1.710 -0.605 0 0 0
+O
+0.0
+1
+0.000 0.000 0.000 0 0 0
+

tests/integrate/117_PW_comp_H2O/jd

@@ -0,0 +1,2 @@
+test compensating charge correction for H2O
+

tests/integrate/117_PW_comp_H2O/result.ref

@@ -0,0 +1,8 @@
+etotref -468.6754437192308274
+etotperatomref -156.2251479064
+totalforceref 4.151456
+ecompselfref +1.15402457399
+ecompelectronref -10.4346177053
+ecompnuclearref +10.5545672604
+ecomptotref +1.27397412918
+totaltimeref 17.27178

tests/integrate/CASES

@@ -59,6 +59,7 @@
 115_PW_sol_H2
 115_PW_sol_H2O
 116_PW_scan_Si2
+117_PW_comp_H2O
 120_PW_KP_MD_ADS
 120_PW_KP_MD_FIRE
 120_PW_KP_MD_LGV

tests/integrate/tools/catch_properties.sh

@@ -44,6 +44,7 @@ out_dm=`grep out_dm INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 out_mul=`grep out_mul INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 gamma_only=`grep gamma_only INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 imp_sol=`grep imp_sol INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
+comp_chg=`grep comp_chg INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 #echo $running_path
 base=`grep -En '(^|[[:space:]])basis_type($|[[:space:]])' INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 word="driver_line"
@@ -290,6 +291,17 @@ if ! test -z "$imp_sol" && [ $imp_sol == 1 ]; then
 	echo "esolcavref $esol_cav" >>$1
 fi
 
+if ! test -z "$comp_chg" && [ $comp_chg == 1 ]; then
+	ecomp_self=`grep E_comp_self $running_path | awk '{print $3}'`
+	ecomp_electron=`grep E_comp_electron $running_path | awk '{print $3}'`
+	ecomp_nuclear=`grep E_comp_nuclear $running_path | awk '{print $3}'`
+	ecomp_tot=`grep E_comp_tot $running_path | awk '{print $3}'`
+	echo "ecompselfref $ecomp_self" >>$1
+	echo "ecompelectronref $ecomp_electron" >>$1
+	echo "ecompnuclearref $ecomp_nuclear" >>$1
+	echo "ecomptotref $ecomp_tot" >>$1
+fi
+
 #echo $total_band
 ttot=`grep $word $running_path | awk '{print $3}'`
 echo "totaltimeref $ttot" >>$1