test(integrate): ienvelope calculation with lcao

hongriTianqi · hongriTianqi · commit 4a2666d809b5 · 2022-05-26T17:57:46.000+08:00
diff --git a/tests/integrate/212_NO_wfc_ienvelope/INPUT b/tests/integrate/212_NO_wfc_ienvelope/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     	ienvelope 
+out_wfc_lcao		1
diff --git a/tests/integrate/212_NO_wfc_ienvelope/KPT b/tests/integrate/212_NO_wfc_ienvelope/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 1 1 0 0 0
diff --git a/tests/integrate/212_NO_wfc_ienvelope/STRU b/tests/integrate/212_NO_wfc_ienvelope/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_ienvelope/jd b/tests/integrate/212_NO_wfc_ienvelope/jd
@@ -0,0 +1 @@
+ienvelope calculation for lcao base
diff --git a/tests/integrate/212_NO_wfc_ienvelope/result.ref b/tests/integrate/212_NO_wfc_ienvelope/result.ref
@@ -0,0 +1,9 @@
+totaltimeref 0.47467
+nelec 1.00032
+nelec 1.00033
+nelec 1.00252
+nelec 1.00248
+nelec 1.00155
+nelec 1.00153
+nelec 1.00545
+nelec 1.00546
diff --git a/tests/integrate/281_NO_KP_HSE/jd b/tests/integrate/281_NO_KP_HSE/jd
@@ -0,0 +1 @@
+HSE calculation on water, multiple k-points
diff --git a/tests/integrate/381_NO_GO_HSE/jd b/tests/integrate/381_NO_GO_HSE/jd
@@ -0,0 +1 @@
+HSE calculation on water, gamma-only
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_ienvelope
 220_NO_KP_MD_FIRE
 220_NO_KP_MD_NVE
 220_NO_KP_MD_NVT
diff --git a/tests/integrate/CMakeLists.txt b/tests/integrate/CMakeLists.txt
@@ -12,4 +12,6 @@ else()
         COMMAND ${BASH} Autotest.sh -a ${ABACUS_BIN_PATH} -n 4
         WORKING_DIRECTORY ${ABACUS_TEST_DIR}/integrate
     )
+    add_executable(sum_ENV_H2 ${ABACUS_TEST_DIR}/integrate/tools/sum_ENV_H2.cpp)
+    install(TARGETS sum_ENV_H2 DESTINATION ${ABACUS_TEST_DIR}/integrate/tools/)
 endif()
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
@@ -46,7 +46,7 @@ test -e $1 && rm $1
 #--------------------------------------------
 # if NOT non-self-consistent calculations
 #--------------------------------------------
-if [ $calculation != "nscf" ]; then
+if [ $calculation != "nscf" ] && [ $calculation != "ienvelope" ]; then
 	etot=`grep ETOT_ $running_path | awk '{print $2}'`
 	etotperatom=`awk 'BEGIN {x='$etot';y='$natom';printf "%.10f\n",x/y}'`
 	echo "etotref $etot" >>$1
@@ -126,3 +126,13 @@ if ! test -z "$deepks_bandgap" && [ $deepks_bandgap -eq 1 ]; then
 	echo "oprec $oprec" >> $1
 fi
 
+if [ $calculation == "ienvelope" ]; then
+	../tools/sum_ENV_H2 OUT.autotest/BAND1_k_1_s_1_ENV >> $1
+	../tools/sum_ENV_H2 OUT.autotest/BAND1_k_2_s_1_ENV >> $1
+	../tools/sum_ENV_H2 OUT.autotest/BAND2_k_1_s_1_ENV >> $1
+	../tools/sum_ENV_H2 OUT.autotest/BAND2_k_2_s_1_ENV >> $1
+	../tools/sum_ENV_H2 OUT.autotest/BAND3_k_1_s_1_ENV >> $1
+	../tools/sum_ENV_H2 OUT.autotest/BAND3_k_2_s_1_ENV >> $1
+	../tools/sum_ENV_H2 OUT.autotest/BAND4_k_1_s_1_ENV >> $1
+	../tools/sum_ENV_H2 OUT.autotest/BAND4_k_2_s_1_ENV >> $1
+fi
diff --git a/tests/integrate/tools/sum_ENV_H2.cpp b/tests/integrate/tools/sum_ENV_H2.cpp
@@ -0,0 +1,55 @@
+#include <string>
+#include <iostream>
+#include <sstream>
+#include <fstream>
+#include <iomanip>
+#include <cmath>
+
+using namespace std;
+
+int main(int argc, char **argv)
+{
+	string input_file = argv[1];
+
+	ifstream inp(input_file.c_str(), ios::in);
+
+	if (!inp) 
+	{
+        	cout << "\e[1;31m [  FAILED  ]  \e[0m";
+		cout << "Can't find " << input_file << " !" << endl;
+		return 0;
+	}
+
+	int nx = 0;
+	int ny = 0;
+	int nz = 0;
+	int nr = 0;
+	double a0 = 0.0;
+	std::string tmpstring;
+	getline(inp, tmpstring);
+	inp >> a0;
+	//std::cout<< "a0 "<< a0<<std::endl;
+        for (int i = 0; i < 9; i++) getline(inp, tmpstring);
+	inp >> nx >> ny >> nz;
+
+	nr = nx*ny*nz;
+
+	double sum = 0.0;
+	double env = 0.0;
+	for (int i=0; i< nr; i++)
+	{
+		inp >> env;
+		sum += env*env;
+	}
+
+	double ne = 0.0;
+
+	a0 /= 0.529177;
+	ne = sum * a0 * a0 * a0 / nr;
+	//std::cout<<nx<<"--"<<ny<<"--"<<nz<<std::endl;
+	//std::cout<<" sum = "<<sum<< " ne = "<<ne<<std::endl;
+	std::cout<<"nelec "<<ne<<std::endl;
+
+	
+	return 1;
+}

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 1 1 0 0 0
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1 @@`
	`1`	`+HSE calculation on water, multiple k-points`
Original file line number	Diff line number	Diff line change
`@@ -12,4 +12,6 @@ else()`
`12`	`12`	`COMMAND ${BASH} Autotest.sh -a ${ABACUS_BIN_PATH} -n 4`
`13`	`13`	`WORKING_DIRECTORY ${ABACUS_TEST_DIR}/integrate`
`14`	`14`	`)`
	`15`	`+ add_executable(sum_ENV_H2 ${ABACUS_TEST_DIR}/integrate/tools/sum_ENV_H2.cpp)`
	`16`	`+ install(TARGETS sum_ENV_H2 DESTINATION ${ABACUS_TEST_DIR}/integrate/tools/)`
`15`	`17`	`endif()`