Merge pull request #949 from hongriTianqi/develop

dyzheng · web-flow · commit f4cd43f264e1 · 2022-05-27T22:29:40.000+08:00
test(integrate): ienvelope calculation with lcao
diff --git a/source/src_io/wf_local.cpp b/source/src_io/wf_local.cpp
@@ -64,7 +64,7 @@ int WF_Local::read_lowf_complex(std::complex<double>** ctot, const int& ik,
     std::stringstream ss;
 	// read wave functions
 	// write is in ../src_pdiag/pdiag_basic.cpp
-    ss << GlobalV::global_out_dir << "LOWF_K_" << ik+1 <<".dat";
+    ss << GlobalV::global_readin_dir << "LOWF_K_" << ik+1 <<".dat";
 //	std::cout << " name is = " << ss.str() << std::endl;
 
     std::ifstream ifs;
@@ -222,12 +222,12 @@ int WF_Local::read_lowf(double** ctot, const int& is,
 	{
 		// read wave functions
 		// write is in ../src_pdiag/pdiag_basic.cpp
-    	ss << GlobalV::global_out_dir << "LOWF_GAMMA_S" << is+1 <<".dat";
+    	ss << GlobalV::global_readin_dir << "LOWF_GAMMA_S" << is+1 <<".dat";
 		std::cout << " name is = " << ss.str() << std::endl;
 	}
 	else
 	{
-		ss << GlobalV::global_out_dir << "LOWF_K.dat";
+		ss << GlobalV::global_readin_dir << "LOWF_K.dat";
 	}
 
     std::ifstream ifs;
diff --git a/source/src_lcao/local_orbital_wfc.cpp b/source/src_lcao/local_orbital_wfc.cpp
@@ -286,7 +286,7 @@ void Local_Orbital_wfc::wfc_2d_to_grid(
     if (out_wfc_lcao && myid == 0)
     {
         std::stringstream ss;
-        ss << GlobalV::global_out_dir << "LOWF_K_" << ik + 1 << ".dat";
+        ss << GlobalV::global_readin_dir << "LOWF_K_" << ik + 1 << ".dat";
         WF_Local::write_lowf_complex(ss.str(), ctot, ik);
         for (int i = 0; i < GlobalV::NBANDS; i++)
         {
diff --git a/source/src_pdiag/pdiag_double.cpp b/source/src_pdiag/pdiag_double.cpp
@@ -805,7 +805,7 @@ void Pdiag_Double::gath_eig_complex(MPI_Comm comm,int n,std::complex<double> **c
 	// this is a bad position to output wave functions.
 	// but it works!
 	std::stringstream ss;
-	ss << GlobalV::global_out_dir << "LOWF_K_" << ik+1 << ".dat";
+	ss << GlobalV::global_readin_dir << "LOWF_K_" << ik+1 << ".dat";
     if(this->out_wfc_lcao)
 	{
 //		std::cout << " write the wave functions" << std::endl;
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 
+read_file_dir		./
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/LOWF_K_1.dat b/tests/integrate/212_NO_wfc_ienvelope/LOWF_K_1.dat
@@ -0,0 +1,24 @@
+1 (index of k points)
+0 0 0
+4 (number of bands)
+10 (number of orbitals)
+1 (band)
+-7.5593725893891494660437047e-01 (Ry)
+1.0000000000000000000000000e+00 (Occupations)
+-5.3736017443646777458354791e-01 0.0000000000000000000000000e+00 -3.6695563502332786964821310e-02 0.0000000000000000000000000e+00 -1.5475695611589393094198464e-02 0.0000000000000000000000000e+00 9.8490663228921309135379998e-16 0.0000000000000000000000000e+00 -2.9603419336632403585849647e-17 0.0000000000000000000000000e+00 
+-5.3736017443647621227853506e-01 0.0000000000000000000000000e+00 -3.6695563502332877170442060e-02 0.0000000000000000000000000e+00 1.5475695611592040282222804e-02 0.0000000000000000000000000e+00 -1.1033219549102167746953843e-15 0.0000000000000000000000000e+00 -5.0203007795408572226068900e-17 0.0000000000000000000000000e+00 
+2 (band)
+3.0627950051138735920730483e-01 (Ry)
+0.0000000000000000000000000e+00 (Occupations)
+1.8667359890781245468360794e+00 0.0000000000000000000000000e+00 -5.9973120928189738165769995e-01 0.0000000000000000000000000e+00 6.2395038037293779065173283e-02 0.0000000000000000000000000e+00 -2.7089838336360316801688130e-15 0.0000000000000000000000000e+00 1.7952853350772577652387095e-16 0.0000000000000000000000000e+00 
+-1.8667359890781241027468695e+00 0.0000000000000000000000000e+00 5.9973120928188861089580541e-01 0.0000000000000000000000000e+00 6.2395038037291732091471630e-02 0.0000000000000000000000000e+00 -1.4784720496096053273575508e-15 0.0000000000000000000000000e+00 -2.3024879169274533816859760e-16 0.0000000000000000000000000e+00 
+3 (band)
+7.0435531789708671901450998e-01 (Ry)
+0.0000000000000000000000000e+00 (Occupations)
+3.7886450798233099745981889e-02 0.0000000000000000000000000e+00 5.6081853253285685045881337e-01 0.0000000000000000000000000e+00 2.0938990525241646389886796e-02 0.0000000000000000000000000e+00 5.2793854309356135064560774e-16 0.0000000000000000000000000e+00 6.7294008506417598401536083e-17 0.0000000000000000000000000e+00 
+3.7886450798210520585218575e-02 0.0000000000000000000000000e+00 5.6081853253286306770775127e-01 0.0000000000000000000000000e+00 -2.0938990525243783569209199e-02 0.0000000000000000000000000e+00 1.9690195071777447834138917e-16 0.0000000000000000000000000e+00 -7.1040392361023737796402720e-18 0.0000000000000000000000000e+00 
+4 (band)
+1.6354743046475446188736669e+00 (Ry)
+0.0000000000000000000000000e+00 (Occupations)
+-1.1204855304858836184678239e+00 0.0000000000000000000000000e+00 7.9428137521808817034241201e-01 0.0000000000000000000000000e+00 -6.7522317795139374929647147e-01 0.0000000000000000000000000e+00 7.0733711575548433725722335e-15 0.0000000000000000000000000e+00 6.8044200358199883510429674e-17 0.0000000000000000000000000e+00 
+1.1204855304858847286908485e+00 0.0000000000000000000000000e+00 -7.9428137521808916954313418e-01 0.0000000000000000000000000e+00 -6.7522317795139064067200252e-01 0.0000000000000000000000000e+00 3.9779274427697505925839097e-15 0.0000000000000000000000000e+00 3.7421845830998356939277548e-16 0.0000000000000000000000000e+00 
diff --git a/tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.dat b/tests/integrate/212_NO_wfc_ienvelope/LOWF_K_2.dat
@@ -0,0 +1,24 @@
+2 (index of k points)
+0.5 0 0
+4 (number of bands)
+10 (number of orbitals)
+1 (band)
+-7.5496826226932856052087573e-01 (Ry)
+1.0000000000000000000000000e+00 (Occupations)
+-5.3759047034886342508741564e-01 -6.3340820092652316509879711e-20 -3.7937698681180076487606811e-02 -4.4699545089332637436516969e-21 -1.5406922960561409904900465e-02 -1.8152984274333222648160262e-21 9.8517635621729523880777860e-16 -5.0148811792990304583839495e-20 -1.4017340041644282440066492e-16 0.0000000000000000000000000e+00 
+-5.3759047034886664473418705e-01 -6.3340820092650234098127342e-20 -3.7937698681180853643724049e-02 -4.4699545089267389036487006e-21 1.5406922960562119406802140e-02 1.8152984274294075865091438e-21 -1.4721212981142902367583195e-15 -5.0148811792995907836271447e-20 -5.5300295753478030813532555e-17 0.0000000000000000000000000e+00 
+2 (band)
+3.1310237412030444970056919e-01 (Ry)
+0.0000000000000000000000000e+00 (Occupations)
+-1.8581848360365018635320666e+00 -4.3951403849482343081508617e-19 5.9532504535944108514655682e-01 1.4081145741193790910990518e-19 -5.3326576992262626764063072e-02 -1.2613265784134932756120598e-20 2.8364122848006247319585199e-15 -1.0678926651891845661401814e-19 -6.5283640405444166809639413e-17 0.0000000000000000000000000e+00 
+1.8581848360365016414874617e+00 4.3951403849482574193101944e-19 -5.9532504535943264745156966e-01 -1.4081145741191157201791569e-19 -5.3326576992260892040587095e-02 -1.2613265784134075115442238e-20 1.6669559797707656071914198e-15 1.0678926651890632325536850e-19 2.2845803520078332062400512e-16 0.0000000000000000000000000e+00 
+3 (band)
+7.3908347521212247599464717e-01 (Ry)
+0.0000000000000000000000000e+00 (Occupations)
+3.5003997769686559515811553e-02 6.4102813141503637129947025e-19 5.6398946321240572832067528e-01 1.0328337755007345847679850e-17 2.3258935207982864984410654e-02 4.2594082747856061186425411e-19 4.9892806442129564050789635e-16 -1.5553874174858431863681153e-18 7.1889497864744949515509824e-19 8.8296854794942688168981122e-34 
+3.5003997769666790607079321e-02 6.4102813141478340040127498e-19 5.6398946321241028023507624e-01 1.0328337755007410558925981e-17 -2.3258935207985685644782592e-02 -4.2594082747859970824212518e-19 2.5839887348298638422729077e-16 -1.5553874174858549345407761e-18 -6.3188819944999422311376526e-18 0.0000000000000000000000000e+00 
+4 (band)
+1.6929954920479892699347602e+00 (Ry)
+0.0000000000000000000000000e+00 (Occupations)
+1.1613594119994694597863827e+00 2.1489781989365526153626223e-18 -8.2904439382709127492887546e-01 -1.5340628490000472550894677e-18 6.6959047937759552659997553e-01 1.2390094982918181001086797e-18 -1.1879832824192870547021058e-14 1.0861119624086412962997777e-18 -7.9377898593917648985330955e-17 1.1772913972659025089197483e-33 
+-1.1613594119994705700094073e+00 -2.1489781989365610894543776e-18 8.2904439382709260719650501e-01 1.5340628490001618479211588e-18 6.6959047937759152979708688e-01 1.2390094982917878630085528e-18 -8.8410525563222167578902913e-15 -1.0861119624087058149529147e-18 -4.0789985605959521494402890e-16 0.0000000000000000000000000e+00 
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 @@
+nelec1 1.00032
+nelec2 1.00033
+nelec3 1.00252
+nelec4 1.00248
+nelec5 1.00155
+nelec6 1.00153
+nelec7 1.00545
+nelec8 1.00546
+totaltimeref 0.49116
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/312_NO_GO_wfc_ienvelope/INPUT b/tests/integrate/312_NO_GO_wfc_ienvelope/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     	ienvelope 
+gamma_only		1
+read_file_dir 		./
diff --git a/tests/integrate/312_NO_GO_wfc_ienvelope/KPT b/tests/integrate/312_NO_GO_wfc_ienvelope/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/312_NO_GO_wfc_ienvelope/LOWF_GAMMA_S1.dat b/tests/integrate/312_NO_GO_wfc_ienvelope/LOWF_GAMMA_S1.dat
@@ -0,0 +1,22 @@
+4 (number of bands)
+10 (number of orbitals)
+1 (band)
+-7.57096415e-01 (Ry)
+2.00000000e+00 (Occupations)
+-5.37362289e-01 -3.68451648e-02 -1.55131570e-02 -2.64865890e-16 1.05515886e-16 
+-5.37362289e-01 -3.68451648e-02 1.55131570e-02 2.31512618e-16 -9.17998044e-17 
+2 (band)
+3.05607270e-01 (Ry)
+0.00000000e+00 (Occupations)
+1.86655079e+00 -5.99493369e-01 6.23278504e-02 -6.10257790e-16 -1.07130366e-15 
+-1.86655079e+00 5.99493369e-01 6.23278504e-02 -9.70034830e-16 3.67511274e-16 
+3 (band)
+7.03394915e-01 (Ry)
+0.00000000e+00 (Occupations)
+3.77198799e-02 5.60791988e-01 2.09803877e-02 4.76540590e-17 -1.21321449e-16 
+3.77198799e-02 5.60791988e-01 -2.09803877e-02 -8.28199028e-16 8.17735629e-17 
+4 (band)
+1.63463390e+00 (Ry)
+0.00000000e+00 (Occupations)
+1.12080703e+00 -7.94507151e-01 6.75140264e-01 -8.64606026e-16 -1.08079951e-15 
+-1.12080703e+00 7.94507151e-01 6.75140264e-01 -2.39467947e-15 1.47720374e-16 
diff --git a/tests/integrate/312_NO_GO_wfc_ienvelope/STRU b/tests/integrate/312_NO_GO_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/312_NO_GO_wfc_ienvelope/jd b/tests/integrate/312_NO_GO_wfc_ienvelope/jd
@@ -0,0 +1 @@
+ienvelope calculation for lcao gamma_only
diff --git a/tests/integrate/312_NO_GO_wfc_ienvelope/result.ref b/tests/integrate/312_NO_GO_wfc_ienvelope/result.ref
@@ -0,0 +1,5 @@
+nelec1 1.0003
+nelec2 1.00253
+nelec3 1.00156
+nelec4 1.00549
+totaltimeref 0.34554
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
@@ -129,6 +130,7 @@
 308_NO_GO_CS_CR
 311_NO_GO_elec_minus
 311_NO_GO_S2_elec_minus
+312_NO_GO_wfc_ienvelope
 320_NO_GO_MD_FIRE
 320_NO_GO_MD_NVE
 320_NO_GO_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" >>$1
@@ -108,6 +108,17 @@ if ! test -z "$has_hs"  && [  $has_hs -eq 1 ]; then
 	echo "totalSmatrix $total_s" >>$1
 fi
 
+if [ $calculation == "ienvelope" ]; then
+	nfile=0
+	envfiles=`ls OUT.autotest/ | grep ENV`
+	for env in $envfiles; 
+	do
+		nelec=`../tools/sum_ENV_H2 OUT.autotest/$env`
+		nfile=$(($nfile+1))
+		echo "nelec$nfile $nelec" >>$1	
+	done
+fi
+
 #echo $total_band
 ttot=`grep $word $running_path | awk '{print $3}'`
 echo "totaltimeref $ttot" >>$1
@@ -125,4 +136,3 @@ if ! test -z "$deepks_bandgap" && [ $deepks_bandgap -eq 1 ]; then
 	oprec=`python get_oprec.py`
 	echo "oprec $oprec" >> $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 1;
+	}
+
+	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<<ne<<std::endl;
+
+	
+	return 0;
+}

Original file line number	Diff line number	Diff line change
`@@ -64,7 +64,7 @@ int WF_Local::read_lowf_complex(std::complex<double>** ctot, const int& ik,`
`64`	`64`	`std::stringstream ss;`
`65`	`65`	`// read wave functions`
`66`	`66`	`// write is in ../src_pdiag/pdiag_basic.cpp`
`67`		`- ss << GlobalV::global_out_dir << "LOWF_K_" << ik+1 <<".dat";`
	`67`	`+ ss << GlobalV::global_readin_dir << "LOWF_K_" << ik+1 <<".dat";`
`68`	`68`	`// std::cout << " name is = " << ss.str() << std::endl;`
`69`	`69`
`70`	`70`	`std::ifstream ifs;`
`@@ -222,12 +222,12 @@ int WF_Local::read_lowf(double** ctot, const int& is,`
`222`	`222`	`{`
`223`	`223`	`// read wave functions`
`224`	`224`	`// write is in ../src_pdiag/pdiag_basic.cpp`
`225`		`- ss << GlobalV::global_out_dir << "LOWF_GAMMA_S" << is+1 <<".dat";`
	`225`	`+ ss << GlobalV::global_readin_dir << "LOWF_GAMMA_S" << is+1 <<".dat";`
`226`	`226`	`std::cout << " name is = " << ss.str() << std::endl;`
`227`	`227`	`}`
`228`	`228`	`else`
`229`	`229`	`{`
`230`		`- ss << GlobalV::global_out_dir << "LOWF_K.dat";`
	`230`	`+ ss << GlobalV::global_readin_dir << "LOWF_K.dat";`
`231`	`231`	`}`
`232`	`232`
`233`	`233`	`std::ifstream ifs;`
Original file line number	Diff line number	Diff line change
`@@ -286,7 +286,7 @@ void Local_Orbital_wfc::wfc_2d_to_grid(`
`286`	`286`	`if (out_wfc_lcao && myid == 0)`
`287`	`287`	`{`
`288`	`288`	`std::stringstream ss;`
`289`		`- ss << GlobalV::global_out_dir << "LOWF_K_" << ik + 1 << ".dat";`
	`289`	`+ ss << GlobalV::global_readin_dir << "LOWF_K_" << ik + 1 << ".dat";`
`290`	`290`	`WF_Local::write_lowf_complex(ss.str(), ctot, ik);`
`291`	`291`	`for (int i = 0; i < GlobalV::NBANDS; i++)`
`292`	`292`	`{`
Original file line number	Diff line number	Diff line change
`@@ -805,7 +805,7 @@ void Pdiag_Double::gath_eig_complex(MPI_Comm comm,int n,std::complex<double> **c`
`805`	`805`	`// this is a bad position to output wave functions.`
`806`	`806`	`// but it works!`
`807`	`807`	`std::stringstream ss;`
`808`		`- ss << GlobalV::global_out_dir << "LOWF_K_" << ik+1 << ".dat";`
	`808`	`+ ss << GlobalV::global_readin_dir << "LOWF_K_" << ik+1 << ".dat";`
`809`	`809`	`if(this->out_wfc_lcao)`
`810`	`810`	`{`
`811`	`811`	`// std::cout << " write the wave functions" << std::endl;`
-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 1 1 0 0 0