test(integrate): out_dm(GO) & out_mul in lcao

hongriTianqi · hongriTianqi · commit 62b0c30a3c39 · 2022-06-01T10:12:49.000+08:00
diff --git a/tests/integrate/213_NO_mulliken/INPUT b/tests/integrate/213_NO_mulliken/INPUT
@@ -0,0 +1,18 @@
+INPUT_PARAMETERS
+#Parameters	(System)
+suffix                  autotest
+ntype			1
+nbands			4
+stru_file		STRU
+kpoint_file		KPT
+pseudo_dir		../tools/PP_ORB/
+orbital_dir		../tools/PP_ORB/
+latname			sc
+#Parameters (PW)
+ecutwfc			25.0              # Rydberg
+#Parameters (electronic)
+basis_type		lcao 	
+scf_thr			1e-10
+
+calculation     	scf
+out_mul			1
diff --git a/tests/integrate/213_NO_mulliken/KPT b/tests/integrate/213_NO_mulliken/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 1 1 0 0 0
diff --git a/tests/integrate/213_NO_mulliken/STRU b/tests/integrate/213_NO_mulliken/STRU
@@ -0,0 +1,19 @@
+#This is the atom file containing all the information
+#about the lattice structure.
+
+ATOMIC_SPECIES
+H 1.0008  H_ONCV_PBE-1.0.upf 
+ 
+NUMERICAL_ORBITAL
+H_gga_6au_60Ry_2s1p.orb
+
+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
diff --git a/tests/integrate/213_NO_mulliken/jd b/tests/integrate/213_NO_mulliken/jd
@@ -0,0 +1 @@
+Mulliken analysis multi-k
diff --git a/tests/integrate/213_NO_mulliken/result.ref b/tests/integrate/213_NO_mulliken/result.ref
@@ -0,0 +1,4 @@
+etotref -31.72940050479765
+etotperatomref -15.8647002524
+mulliken.txt 21.053984
+totaltimeref 0.64466
diff --git a/tests/integrate/313_NO_GO_mulliken/INPUT b/tests/integrate/313_NO_GO_mulliken/INPUT
@@ -0,0 +1,19 @@
+INPUT_PARAMETERS
+#Parameters	(System)
+suffix                  autotest
+ntype			1
+nbands			4
+stru_file		STRU
+kpoint_file		KPT
+pseudo_dir		../tools/PP_ORB/
+orbital_dir		../tools/PP_ORB/
+latname			sc
+#Parameters (PW)
+ecutwfc			25.0              # Rydberg
+#Parameters (electronic)
+basis_type		lcao 	
+scf_thr			1e-10
+
+calculation     	scf
+gamma_only		1
+out_mul			1
diff --git a/tests/integrate/313_NO_GO_mulliken/KPT b/tests/integrate/313_NO_GO_mulliken/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/313_NO_GO_mulliken/STRU b/tests/integrate/313_NO_GO_mulliken/STRU
@@ -0,0 +1,19 @@
+#This is the atom file containing all the information
+#about the lattice structure.
+
+ATOMIC_SPECIES
+H 1.0008  H_ONCV_PBE-1.0.upf 
+ 
+NUMERICAL_ORBITAL
+H_gga_6au_60Ry_2s1p.orb
+
+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
diff --git a/tests/integrate/313_NO_GO_mulliken/jd b/tests/integrate/313_NO_GO_mulliken/jd
@@ -0,0 +1 @@
+Mulliken analysis gamma-only
diff --git a/tests/integrate/313_NO_GO_mulliken/result.ref b/tests/integrate/313_NO_GO_mulliken/result.ref
@@ -0,0 +1,4 @@
+etotref -31.74264435040571
+etotperatomref -15.8713221752
+mulliken.txt 21.055062
+totaltimeref 0.66872
diff --git a/tests/integrate/314_NO_GO_dm_out/INPUT b/tests/integrate/314_NO_GO_dm_out/INPUT
@@ -0,0 +1,19 @@
+INPUT_PARAMETERS
+#Parameters	(System)
+suffix                  autotest
+ntype			1
+nbands			4
+stru_file		STRU
+kpoint_file		KPT
+pseudo_dir		../tools/PP_ORB/
+orbital_dir		../tools/PP_ORB/
+latname			sc
+#Parameters (PW)
+ecutwfc			25.0              # Rydberg
+#Parameters (electronic)
+basis_type		lcao 	
+scf_thr			1e-10
+
+calculation     	scf
+gamma_only		1
+out_dm			1
diff --git a/tests/integrate/314_NO_GO_dm_out/KPT b/tests/integrate/314_NO_GO_dm_out/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/314_NO_GO_dm_out/STRU b/tests/integrate/314_NO_GO_dm_out/STRU
@@ -0,0 +1,19 @@
+#This is the atom file containing all the information
+#about the lattice structure.
+
+ATOMIC_SPECIES
+H 1.0008  H_ONCV_PBE-1.0.upf 
+ 
+NUMERICAL_ORBITAL
+H_gga_6au_60Ry_2s1p.orb
+
+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
diff --git a/tests/integrate/314_NO_GO_dm_out/jd b/tests/integrate/314_NO_GO_dm_out/jd
@@ -0,0 +1 @@
+test out_dm=1 for gamma only
diff --git a/tests/integrate/314_NO_GO_dm_out/result.ref b/tests/integrate/314_NO_GO_dm_out/result.ref
@@ -0,0 +1,4 @@
+etotref -31.74264435040573
+etotperatomref -15.8713221752
+SPIN1_DM 35.830954
+totaltimeref 0.54713
diff --git a/tests/integrate/CASES b/tests/integrate/CASES
@@ -29,7 +29,6 @@
 106_PW_PU_chargemixing
 107_PW_OB_outputbands
 107_PW_OD_outputdos
-107_PW_outWfcR
 108_PW_RE
 108_PW_RE_MB
 108_PW_RE_MG
@@ -109,6 +108,7 @@
 211_NO_S2_elec_minus
 212_NO_wfc_out
 212_NO_wfc_ienvelope
+213_NO_mulliken
 220_NO_KP_MD_FIRE
 220_NO_KP_MD_NVE
 220_NO_KP_MD_NVT
@@ -133,8 +133,11 @@
 311_NO_GO_elec_minus
 311_NO_GO_S2_elec_minus
 312_NO_GO_wfc_out
+312_NO_GO_wfc_file
 312_NO_GO_wfc_ienvelope
 312_NO_GO_wfc_istate
+313_NO_GO_mulliken
+314_NO_GO_dm_out
 320_NO_GO_MD_FIRE
 320_NO_GO_MD_NVE
 320_NO_GO_MD_NVT
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
@@ -37,6 +37,8 @@ deepks_out_labels=`grep deepks_out_labels INPUT | awk '{print $2}' | sed s/[[:sp
 deepks_bandgap=`grep deepks_bandgap INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 has_lowf=`grep out_wfc_lcao INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 has_wfc_r=`grep out_wfc_r INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
+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`
 #echo $running_path
 base=`grep -En '(^|[[:space:]])basis_type($|[[:space:]])' INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
@@ -163,6 +165,57 @@ if ! test -z "$has_lowf"  && [ $has_lowf -eq 1 ]; then
 	fi
 fi
 
+if ! test -z "$out_dm"  && [ $out_dm -eq 1 ]; then
+      dmfile=`ls OUT.autotest/ | grep "^SPIN1_DM"`
+      if test -z "$dmfile"; then
+              echo "Can't find DM files"
+              exit 1
+      else
+              for dm in $dmfile;
+              do
+                      if ! test -f OUT.autotest/$dm; then
+                              echo "Irregular DM file found"
+                              exit 1
+                      else
+                              sed -i "1,$ s/[a-d]//g" OUT.autotest/$dm
+                              sed -i "1,$ s/[f-z]//g" OUT.autotest/$dm
+                              sed -i "1,$ s/[A-D]//g" OUT.autotest/$dm
+                              sed -i "1,$ s/[F-Z]//g" OUT.autotest/$dm
+                              sed -i "1,$ s/)//g" OUT.autotest/$dm
+                              sed -i "1,$ s/(//g" OUT.autotest/$dm
+                              total_dm=`sum_file OUT.autotest/$dm`
+                              echo "$dm $total_dm" >>$1
+                      fi
+              done
+      fi
+fi
+
+if ! test -z "$out_mul"  && [ $out_mul -eq 1 ]; then
+      mulfile=`ls OUT.autotest/ | grep mulliken`
+      if test -z "$mulfile"; then
+              echo "Can't find Mulliken files"
+              exit 1
+      else
+              for mul in $mulfile;
+              do
+                      if ! test -f OUT.autotest/$mul; then
+                              echo "Irregular Mulliken file found"
+                              exit 1
+                      else
+                              sed -i "1,$ s/[a-d]//g" OUT.autotest/$mul
+                              sed -i "1,$ s/[f-z]//g" OUT.autotest/$mul
+                              sed -i "1,$ s/[A-D]//g" OUT.autotest/$mul
+                              sed -i "1,$ s/[F-Z]//g" OUT.autotest/$mul
+                              sed -i "1,$ s/+//g" OUT.autotest/$mul
+                              sed -i "1,$ s/)//g" OUT.autotest/$mul
+                              sed -i "1,$ s/(//g" OUT.autotest/$mul
+                              total_mul=`sum_file OUT.autotest/$mul`
+                              echo "$mul $total_mul" >>$1
+			fi
+		done
+	fi
+fi
+
 if [ $calculation == "ienvelope" ]; then
 	nfile=0
 	envfiles=`ls OUT.autotest/ | grep ENV`

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 1 1 0 0 0