Merge branch 'deepmodeling:develop' into develop

caic99 · web-flow · commit 3cb7c4596314 · 2022-05-30T19:54:21.000+08:00
diff --git a/source/module_base/global_file.cpp b/source/module_base/global_file.cpp
@@ -84,7 +84,7 @@ void ModuleBase::Global_File::make_dir_out(
 	MPI_Barrier(MPI_COMM_WORLD);
 #endif
 
-    if(calculation == "md")
+    if(calculation == "md" || calculation == "sto-md")
     {
         int make_dir_stru = 0;
         std::string command1 =  "test -d " + GlobalV::global_stru_dir + " || mkdir " + GlobalV::global_stru_dir;
diff --git a/tests/integrate/212_NO_wfc_out/INPUT b/tests/integrate/212_NO_wfc_out/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_wfc_lcao		1
diff --git a/tests/integrate/212_NO_wfc_out/KPT b/tests/integrate/212_NO_wfc_out/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 1 1 0 0 0
diff --git a/tests/integrate/212_NO_wfc_out/STRU b/tests/integrate/212_NO_wfc_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/212_NO_wfc_out/jd b/tests/integrate/212_NO_wfc_out/jd
@@ -0,0 +1 @@
+test out_wfc_lcao > 0
diff --git a/tests/integrate/212_NO_wfc_out/result.ref b/tests/integrate/212_NO_wfc_out/result.ref
@@ -0,0 +1,5 @@
+etotref -31.72940050479744
+etotperatomref -15.8647002524
+LOWF_K_1.dat 42.058102
+LOWF_K_2.dat 43.760182
+totaltimeref 0.63360
diff --git a/tests/integrate/312_NO_GO_wfc_out/INPUT b/tests/integrate/312_NO_GO_wfc_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_wfc_lcao		1
diff --git a/tests/integrate/312_NO_GO_wfc_out/KPT b/tests/integrate/312_NO_GO_wfc_out/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/312_NO_GO_wfc_out/STRU b/tests/integrate/312_NO_GO_wfc_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/312_NO_GO_wfc_out/jd b/tests/integrate/312_NO_GO_wfc_out/jd
@@ -0,0 +1 @@
+test out_wfc_lcao > 0 for gamma only
diff --git a/tests/integrate/312_NO_GO_wfc_out/result.ref b/tests/integrate/312_NO_GO_wfc_out/result.ref
@@ -0,0 +1,4 @@
+etotref -31.74264435040485
+etotperatomref -15.8713221752
+LOWF_GAMMA_S1.dat 42.056808
+totaltimeref 0.61908
diff --git a/tests/integrate/Autotest.sh b/tests/integrate/Autotest.sh
@@ -169,7 +169,14 @@ for dir in $testdir; do
 		if test -z $g
 		then
 			../tools/catch_properties.sh result.out
-			check_out result.out
+			if [ $? == 1 ]; then
+				echo -e "\e[1;31m [  FAILED  ]  Fatal Error in catch_properties.sh \e[0m"
+				let failed++
+				failed_case_list+=$dir
+				break
+			else
+				check_out result.out
+			fi
 		else
 			../tools/catch_properties.sh result.ref
 		fi
diff --git a/tests/integrate/CASES b/tests/integrate/CASES
@@ -106,6 +106,7 @@
 211_NO_S2_elec_add
 211_NO_elec_minus
 211_NO_S2_elec_minus
+212_NO_wfc_out
 212_NO_wfc_ienvelope
 220_NO_KP_MD_FIRE
 220_NO_KP_MD_NVE
@@ -130,6 +131,7 @@
 308_NO_GO_CS_CR
 311_NO_GO_elec_minus
 311_NO_GO_S2_elec_minus
+312_NO_GO_wfc_out
 312_NO_GO_wfc_ienvelope
 320_NO_GO_MD_FIRE
 320_NO_GO_MD_NVE
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
@@ -35,6 +35,8 @@ has_hs=`grep -En '(^|[[:space:]])out_mat_hs($|[[:space:]])' INPUT | awk '{print
 has_r=`grep -En '(^|[[:space:]])out_mat_r($|[[:space:]])' INPUT | awk '{print $2}'`
 deepks_out_labels=`grep deepks_out_labels INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 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`
+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`
 if [ $base == "pw" ]; then word="plane_wave_line" 
@@ -107,6 +109,35 @@ if ! test -z "$has_hs"  && [  $has_hs -eq 1 ]; then
 	total_s=`sum_file OUT.autotest/data-0-S`
 	echo "totalSmatrix $total_s" >>$1
 fi
+# echo "$has_lowf" ## test out_wfc_lcao > 0
+if ! test -z "$has_lowf"  && [ $has_lowf -eq 1 ]; then
+	if ! test -z "$gamma_only"  && [ $gamma_only -eq 1 ]; then
+		lowfiles=`ls OUT.autotest/ | grep LOWF_GAMMA`
+	else
+		lowfiles=`ls OUT.autotest/ | grep LOWF_K`
+	fi
+	if test -z "$lowfiles"; then
+		echo "Can't find LOWF files"
+		exit 1
+	else
+		for lowf in $lowfiles;
+		do
+			if ! test -f OUT.autotest/$lowf; then
+				echo "Irregular LOWF file found"
+				exit 1
+			else
+				sed -i "1,$ s/[a-d]//g" OUT.autotest/$lowf
+				sed -i "1,$ s/[f-z]//g" OUT.autotest/$lowf
+				sed -i "1,$ s/[A-D]//g" OUT.autotest/$lowf
+				sed -i "1,$ s/[F-Z]//g" OUT.autotest/$lowf
+				sed -i "1,$ s/)//g" OUT.autotest/$lowf
+				sed -i "1,$ s/(//g" OUT.autotest/$lowf
+				total_lowf=`sum_file OUT.autotest/$lowf`
+				echo "$lowf $total_lowf" >>$1
+			fi
+		done
+	fi
+fi
 
 if [ $calculation == "ienvelope" ]; then
 	nfile=0

Original file line number	Diff line number	Diff line change
`@@ -84,7 +84,7 @@ void ModuleBase::Global_File::make_dir_out(`
`84`	`84`	`MPI_Barrier(MPI_COMM_WORLD);`
`85`	`85`	`#endif`
`86`	`86`
`87`		`- if(calculation == "md")`
	`87`	`+ if(calculation == "md" \|\| calculation == "sto-md")`
`88`	`88`	`{`
`89`	`89`	`int make_dir_stru = 0;`
`90`	`90`	`std::string command1 = "test -d " + GlobalV::global_stru_dir + " \|\| mkdir " + GlobalV::global_stru_dir;`
-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 1 1 0 0 0