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Test: Add an integrate test for out_chg under OFDFT. #6640

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Oct 24, 2025
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Test: Add an integrate test for out_chg under OFDFT. #6640

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2e0c203
Test: Decoupling test for out_chg and dft_functional
sunliang98 Oct 24, 2025
acdeeea
Test: Turn off out_chg for inrelevant tests
sunliang98 Oct 24, 2025
8441d94
Test: Add 33_OF_out_chg
sunliang98 Oct 24, 2025
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2 changes: 1 addition & 1 deletion tests/01_PW/035_PW_15_SO/INPUT
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@ relax_nmax 1
force_thr_ev 0.001
out_level ie
relax_method cg
out_chg 1
# out_chg 1
#out_band 1
#init_chg file

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2 changes: 1 addition & 1 deletion tests/01_PW/098_PW_15_SO_avg/INPUT
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Expand Up @@ -14,7 +14,7 @@ relax_nmax 1
force_thr_ev 0.001
out_level ie
relax_method cg
out_chg 1
# out_chg 1
#out_band 1
#init_chg file

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2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT
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Expand Up @@ -14,7 +14,7 @@ scf_nmax 30

ks_solver genelpa
basis_type lcao
out_chg 1
# out_chg 1
gamma_only 0
md_nstep 2
estep_per_md 1
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1 change: 0 additions & 1 deletion tests/07_OFDFT/04_OF_KE_CPN5/INPUT
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Expand Up @@ -5,7 +5,6 @@ calculation scf
esolver_type ofdft
ntype 1
symmetry 1
out_chg 1
pseudo_dir ../../PP_ORB/
pseudo_rcut 16

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25 changes: 25 additions & 0 deletions tests/07_OFDFT/33_OF_out_chg/INPUT
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@@ -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
4 changes: 4 additions & 0 deletions tests/07_OFDFT/33_OF_out_chg/KPT
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@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
1 1 1 0 0 0
1 change: 1 addition & 0 deletions tests/07_OFDFT/33_OF_out_chg/README
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@@ -0,0 +1 @@
Test out_chg in OFDFT, symmetry=on
18 changes: 18 additions & 0 deletions tests/07_OFDFT/33_OF_out_chg/STRU
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@@ -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
682 changes: 682 additions & 0 deletions tests/07_OFDFT/33_OF_out_chg/chg.cube.ref
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7 changes: 7 additions & 0 deletions tests/07_OFDFT/33_OF_out_chg/result.ref
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@@ -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
1 change: 1 addition & 0 deletions tests/07_OFDFT/CASES_CPU.txt
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Expand Up @@ -30,3 +30,4 @@
30_TDOFDFT_Al
31_TDOFDFT_Al_CD
32_TDOFDFT_Al_mCD
33_OF_out_chg
2 changes: 1 addition & 1 deletion tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT
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Expand Up @@ -15,7 +15,7 @@ scf_nmax 30
device gpu
ks_solver cusolver
basis_type lcao
out_chg 1
# out_chg 1
gamma_only 0
md_nstep 2

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11 changes: 9 additions & 2 deletions tests/integrate/tools/catch_properties.sh
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Expand Up @@ -372,14 +372,21 @@ if ! test -z "$has_mat_dh" && [ $has_mat_dh == 1 ]; then
echo "ComparerdHRz_pass $?" >>$1
fi

#---------------------------------------
# Charge density
#---------------------------------------
#echo $out_chg
if ! test -z "$out_chg" && [ $out_chg == 1 ]; then
python3 $COMPARE_SCRIPT chg.cube.ref OUT.autotest/chg.cube 8
echo "chg.cube_pass $?" >>$1
fi

#---------------------------------------
# SCAN exchange-correlation information
#echo $has_scan
#---------------------------------------
if ! test -z "$has_scan" && [ $has_scan == "scan" ] && \
! test -z "$out_chg" && [ $out_chg == 1 ]; then
python3 $COMPARE_SCRIPT chg.cube.ref OUT.autotest/chg.cube 8
echo "chg.cube_pass $?" >>$1
python3 $COMPARE_SCRIPT tau.cube.ref OUT.autotest/tau.cube 8
echo "tau.cube_pass $?" >>$1
fi
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