Add integration tests for PW get_wf and get_pchg and some bug fixes

AsTonyshment · AsTonyshment · commit 455f8990c7a9 · 2025-05-16T20:27:57.000+08:00
diff --git a/tests/01_PW/112_PW_get_wf/INPUT b/tests/01_PW/112_PW_get_wf/INPUT
@@ -0,0 +1,21 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix             autotest
+calculation        scf
+
+nbands             6
+symmetry           1
+pseudo_dir         ../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc            20
+scf_thr            1e-9
+scf_nmax           100
+
+#Parameters (3.Basis)
+basis_type         pw
+
+out_wfc_norm       1 3*0
+out_wfc_re_im      0 1 2*0
+
+pw_seed            1
diff --git a/tests/01_PW/112_PW_get_wf/KPT b/tests/01_PW/112_PW_get_wf/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/01_PW/112_PW_get_wf/README b/tests/01_PW/112_PW_get_wf/README
@@ -0,0 +1 @@
+test the output of out_wfc_norm and out_wfc_re_im
diff --git a/tests/01_PW/112_PW_get_wf/STRU b/tests/01_PW/112_PW_get_wf/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Si 14 Si_ONCV_PBE-1.0.upf upf201
+
+LATTICE_CONSTANT
+10.2  // add lattice constant
+
+LATTICE_VECTORS
+0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
+
+ATOMIC_POSITIONS
+Direct 
+
+Si	// Element type	
+0.0	// magnetism
+2	
+0.00 0.00 0.00 1 1 1
+0.25 0.25 0.25 1 1 1
diff --git a/tests/01_PW/112_PW_get_wf/result.ref b/tests/01_PW/112_PW_get_wf/result.ref
@@ -0,0 +1,9 @@
+etotref -197.1405644417785
+etotperatomref -98.5702822209
+wf1s1k1.cube 22.08506167
+wf2s1k1imag.cube 7.845633773e-07
+wf2s1k1real.cube 2.250475858e-07
+pointgroupref T_d
+spacegroupref O_h
+nksibzref 1
+totaltimeref 0.35
diff --git a/tests/01_PW/113_PW_get_pchg/INPUT b/tests/01_PW/113_PW_get_pchg/INPUT
@@ -0,0 +1,20 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix             autotest
+calculation        scf
+
+nbands             6
+symmetry           1
+pseudo_dir         ../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc            20
+scf_thr            1e-9
+scf_nmax           100
+
+#Parameters (3.Basis)
+basis_type         pw
+
+out_pchg           4*1
+
+pw_seed            1
diff --git a/tests/01_PW/113_PW_get_pchg/KPT b/tests/01_PW/113_PW_get_pchg/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/01_PW/113_PW_get_pchg/README b/tests/01_PW/113_PW_get_pchg/README
@@ -0,0 +1 @@
+test the output of out_pchg
diff --git a/tests/01_PW/113_PW_get_pchg/STRU b/tests/01_PW/113_PW_get_pchg/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Si 14 Si_ONCV_PBE-1.0.upf upf201
+
+LATTICE_CONSTANT
+10.2  // add lattice constant
+
+LATTICE_VECTORS
+0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
+
+ATOMIC_POSITIONS
+Direct 
+
+Si	// Element type	
+0.0	// magnetism
+2	
+0.00 0.00 0.00 1 1 1
+0.25 0.25 0.25 1 1 1
diff --git a/tests/01_PW/113_PW_get_pchg/result.ref b/tests/01_PW/113_PW_get_pchg/result.ref
@@ -0,0 +1,10 @@
+etotref -197.1405644417787
+etotperatomref -98.5702822209
+BAND1_SPIN1_CHG.cube 2
+BAND2_SPIN1_CHG.cube 2
+BAND3_SPIN1_CHG.cube 2
+BAND4_SPIN1_CHG.cube 2
+pointgroupref T_d
+spacegroupref O_h
+nksibzref 1
+totaltimeref 0.35
diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt
@@ -106,6 +106,8 @@
 109_PW_PBE0
 110_PW_ONCV_skip
 111_PW_CG_float
+112_PW_get_wf
+113_PW_get_pchg
 801_PW_LT_sc
 802_PW_LT_fcc
 803_PW_LT_bcc
diff --git a/tests/02_NAO_Gamma/013_NO_GO_get_wf/result.ref b/tests/02_NAO_Gamma/013_NO_GO_get_wf/result.ref
@@ -1,7 +1,7 @@
-wf1s1.cube -11.64684896
-wf1s2.cube -11.64684895
-wf2s1imag.cube 0.08121948242
-wf2s1real.cube -11.61500843
-wf2s2imag.cube 0.08121948242
-wf2s2real.cube 0.1448579759
+wf1s1.cube -11.7665927
+wf1s2.cube -11.76659269
+wf2s1imag.cube 0
+wf2s1real.cube -11.76659269
+wf2s2imag.cube 0
+wf2s2real.cube 3.042711753e-14
 totaltimeref 0.36
diff --git a/tests/02_NAO_Gamma/015_NO_GO_get_pchg/result.ref b/tests/02_NAO_Gamma/015_NO_GO_get_pchg/result.ref
@@ -1,5 +1,5 @@
-BAND1_GAMMA_SPIN1_CHG.cube 2.060784687
-BAND2_GAMMA_SPIN1_CHG.cube 2.076249844
-BAND3_GAMMA_SPIN1_CHG.cube 2.070272135
-BAND4_GAMMA_SPIN1_CHG.cube 2.06983289
+BAND1_GAMMA_SPIN1_CHG.cube 2.000642408
+BAND2_GAMMA_SPIN1_CHG.cube 2.005076281
+BAND3_GAMMA_SPIN1_CHG.cube 2.003119785
+BAND4_GAMMA_SPIN1_CHG.cube 2.010880493
 totaltimeref 0.17
diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/INPUT b/tests/03_NAO_multik/32_NO_KP_get_wf/INPUT
@@ -16,6 +16,9 @@ basis_type		lcao
 scf_thr			1e-10
 read_file_dir	./
 
+out_wfc_norm    1
+out_wfc_re_im   1
+
 bx 2
 by 2
 bz 2
diff --git a/tests/03_NAO_multik/32_NO_KP_get_wf/result.ref b/tests/03_NAO_multik/32_NO_KP_get_wf/result.ref
@@ -1,13 +1,19 @@
-wf1s1k1.cube -11.65179721
-wf1s1k2.cube -3.691662805
-wf1s1k3.cube -3.691662805
-wf1s2k1.cube -11.65179721
-wf1s2k2.cube -3.691662805
-wf1s2k3.cube -3.691662805
-wf2s1k1.cube 0.1128845215
-wf2s1k2.cube 0.06528930664
-wf2s1k3.cube 0.06528930664
-wf2s2k1.cube 0.1128845215
-wf2s2k2.cube 0.06528930664
-wf2s2k3.cube 0.06528930664
+wf1s1k1.cube -11.77152988
+wf1s1k1imag.cube 0
+wf1s1k1real.cube -11.77169544
+wf1s1k2.cube -3.753605249
+wf1s1k2imag.cube -6.240965225e-15
+wf1s1k2real.cube -3.753696262
+wf1s1k3.cube -3.753605249
+wf1s1k3imag.cube 1.793009931e-15
+wf1s1k3real.cube -3.753696262
+wf1s2k1.cube -11.77152988
+wf1s2k1imag.cube 0
+wf1s2k1real.cube -15.5253917
+wf1s2k2.cube -3.753605249
+wf1s2k2imag.cube 3.852845828e-14
+wf1s2k2real.cube -7.507392525
+wf1s2k3.cube -3.753605249
+wf1s2k3imag.cube -2.168256114e-14
+wf1s2k3real.cube -7.507392525
 totaltimeref 0.46
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
@@ -499,43 +499,35 @@ if ! test -z "$out_mul"  && [ $out_mul == 1 ]; then
 fi
 
 #--------------------------------------------
-# obtain wave functions for each electronic
-# state 
+# Process .cube files for:
+# 1. get_wf/get_pchg calculation tag (LCAO)
+# 2. out_wfc_norm/out_wfc_re_im/out_pchg (PW)
 #--------------------------------------------
-if [ $calculation == "get_wf" ]; then
-	nfile=0
-	cubefiles=`ls OUT.autotest/ | grep -E '.cube$'`
-    #echo "The cube files are $cubefiles"
-	if test -z "$cubefiles"; then
-		echo "Can't find $cubefiles files"
-		exit 1
-	else
-		for cube in $cubefiles;
-		do
-			total_chg=`$SUM_CUBE_EXE OUT.autotest/$cube`
-			echo "$cube $total_chg" >>$1
-		done
-	fi
-fi
-
-
-#--------------------------------------------
-# obtian electron charge density for each 
-# electronic state
-#--------------------------------------------
-if [ $calculation == "get_pchg" ]; then
-	nfile=0
-	cubefiles=`ls OUT.autotest/ | grep -E '.cube$'`
-	if test -z "$cubefiles"; then
-		echo "Can't find cube files"
-		exit 1
-	else
-		for cube in $cubefiles;
-		do
-			total_chg=`$SUM_CUBE_EXE OUT.autotest/$cube`
-			echo "$cube $total_chg" >>$1
-		done
-	fi
+need_process_cube=false
+# Check if this is a LCAO calculation with get_wf/get_pchg
+if [ $calculation == "get_wf" ] || [ $calculation == "get_pchg" ]; then
+    need_process_cube=true
+fi
+# Check if this is a PW calculation with out_wfc_norm/out_wfc_re_im
+out_wfc_norm=$(get_input_key_value "out_wfc_norm" "INPUT")
+out_wfc_re_im=$(get_input_key_value "out_wfc_re_im" "INPUT")
+out_pchg=$(get_input_key_value "out_pchg" "INPUT")
+if [ -n "$out_wfc_norm" ] || [ -n "$out_wfc_re_im" ] || [ -n "$out_pchg" ]; then
+    need_process_cube=true
+fi
+# Process .cube files if needed
+if [ "$need_process_cube" = true ]; then
+    cubefiles=$(ls OUT.autotest/ | grep -E '.cube$')
+    
+    if [ -z "$cubefiles" ]; then
+        echo "Error: No .cube files found in OUT.autotest/"
+        exit 1
+    else
+        for cube in $cubefiles; do
+            total_chg=$($SUM_CUBE_EXE OUT.autotest/$cube)
+            echo "$cube $total_chg" >> $1
+        done
+    fi
 fi
 
 #--------------------------------------------
diff --git a/tests/integrate/tools/sum_cube.cpp b/tests/integrate/tools/sum_cube.cpp
@@ -1,60 +1,70 @@
-#include <string>
-#include <iostream>
-#include <sstream>
+#include <cmath>
 #include <fstream>
 #include <iomanip>
-#include <cmath>
+#include <iostream>
+#include <sstream>
+#include <string>
 
 using namespace std;
 
-int main(int argc, char **argv)
+int main(int argc, char** argv)
 {
-	string input_file = argv[1];
+    string input_file = argv[1];
+
+    ifstream inp(input_file.c_str(), ios::in);
+
+    if (!inp)
+    {
+        cout << "Can't find " << input_file << " !" << endl;
+        return 1;
+    }
 
-	ifstream inp(input_file.c_str(), ios::in);
+    // skip the first two lines
+    string tmpstring;
+    for (int i = 0; i < 2; i++)
+    {
+        getline(inp, tmpstring);
+    }
+
+    // read the 3rd line: number of atoms + origin coordinates
+    int natom;
+    double origin_x, origin_y, origin_z;
+    inp >> natom >> origin_x >> origin_y >> origin_z;
+    getline(inp, tmpstring);
+
+    // read the grid vectors (support non-orthogonal)
+    double v1[3], v2[3], v3[3];
+    int nx, ny, nz;
+    inp >> nx >> v1[0] >> v1[1] >> v1[2];
+    inp >> ny >> v2[0] >> v2[1] >> v2[2];
+    inp >> nz >> v3[0] >> v3[1] >> v3[2];
+
+    // calculate the volume element |v1 · (v2 × v3)|
+    double volume = fabs(v1[0] * (v2[1] * v3[2] - v2[2] * v3[1]) - v1[1] * (v2[0] * v3[2] - v2[2] * v3[0])
+                         + v1[2] * (v2[0] * v3[1] - v2[1] * v3[0]));
+
+    getline(inp, tmpstring);
 
-	if (!inp) 
-	{
-		cout << "Can't find " << input_file << " !" << endl;
-		return 1;
-	}
-    else
+    // skip the atom coordinates
+    for (int i = 0; i < natom; ++i)
     {
-//        cout << "Find the " << input_file << endl;
+        getline(inp, tmpstring);
     }
 
-	int nx = 0;
-	int ny = 0;
-	int nz = 0;
-	int nr = 0;
-	double mx = 0.0;
-	double my = 0.0;
-	double mz = 0.0;
-	double tmp = 0.0;
-	std::string tmpstring;
-	getline(inp, tmpstring);
-	getline(inp, tmpstring);
-	getline(inp, tmpstring);
-	inp >> nx >> mx >> tmp >> tmp;
-	inp >> ny >> tmp >> my >> tmp;
-	inp >> nz >> tmp >> tmp >> mz;
-	getline(inp, tmpstring);
-	getline(inp, tmpstring);
-
-	nr = nx * ny * nz;
-
-	double sum = 0.0;
-	double env = 0.0;
-	for (int i=0; i< nr; i++)
-	{
-		inp >> env;
-		sum += env;
-	}
-
-	double ne = 0.0;
-
-	ne = sum * mx * my * mz;
-	std::cout<<setprecision(10)<<ne<<std::endl;
-	
-	return 0;
+    int nr = nx * ny * nz;
+
+    double sum = 0.0;
+    double env = 0.0;
+    for (int i = 0; i < nr; i++)
+    {
+        inp >> env;
+        sum += env;
+    }
+
+    double ne = 0.0;
+
+    ne = sum * volume;
+    std::cout << setprecision(10) << ne << std::endl;
+
+    return 0;
 }
diff --git a/tests/integrate/tools/sum_cube.exe b/tests/integrate/tools/sum_cube.exe

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +1 1 1 0 0 0
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1 @@`
	`1`	`+test the output of out_wfc_norm and out_wfc_re_im`