Test: Add 33_OF_out_chg

sunliang98 · sunliang98 · commit 8441d944b970 · 2025-10-24T18:48:39.000+08:00
diff --git a/tests/07_OFDFT/33_OF_out_chg/INPUT b/tests/07_OFDFT/33_OF_out_chg/INPUT
@@ -0,0 +1,25 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix		autotest
+calculation scf
+esolver_type    ofdft
+
+symmetry	1	
+pseudo_dir  ../../PP_ORB/
+pseudo_rcut 16
+nspin        1
+
+#Parameters (2.Iteration)
+ecutwfc		20
+scf_nmax	50
+
+#OFDFT
+of_kinetic 	wt
+of_method	tn
+of_conv 	energy
+of_tole 	2e-6
+
+#Parameters (3.Basis)
+basis_type	pw
+
+out_chg		1
diff --git a/tests/07_OFDFT/33_OF_out_chg/KPT b/tests/07_OFDFT/33_OF_out_chg/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/07_OFDFT/33_OF_out_chg/README b/tests/07_OFDFT/33_OF_out_chg/README
@@ -0,0 +1 @@
+Test out_chg in OFDFT, symmetry=on
diff --git a/tests/07_OFDFT/33_OF_out_chg/STRU b/tests/07_OFDFT/33_OF_out_chg/STRU
@@ -0,0 +1,18 @@
+ATOMIC_SPECIES
+Al 26.98 al.lda.lps blps
+
+LATTICE_CONSTANT
+7.50241114482312  // add lattice constant
+
+LATTICE_VECTORS
+0.000000000000    0.500000000000    0.500000000000    
+0.500000000000    0.000000000000    0.500000000000    
+0.500000000000    0.500000000000    0.000000000000    
+
+ATOMIC_POSITIONS
+Direct
+
+Al
+0
+1
+    0.000000000000    0.000000000000    0.000000000000 1 1 1 
diff --git a/tests/07_OFDFT/33_OF_out_chg/chg.cube.ref b/tests/07_OFDFT/33_OF_out_chg/chg.cube.ref
diff --git a/tests/07_OFDFT/33_OF_out_chg/result.ref b/tests/07_OFDFT/33_OF_out_chg/result.ref
@@ -0,0 +1,7 @@
+etotref -57.93385514279165
+etotperatomref -57.9338551428
+pointgroupref O_h
+spacegroupref O_h
+chg.cube_pass 0
+nksibzref 1
+totaltimeref 0.34
diff --git a/tests/07_OFDFT/CASES_CPU.txt b/tests/07_OFDFT/CASES_CPU.txt
@@ -30,3 +30,4 @@
 30_TDOFDFT_Al
 31_TDOFDFT_Al_CD
 32_TDOFDFT_Al_mCD
+33_OF_out_chg

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