Skip to content

Commit f35a349

Browse files
mohanchenmohanchen
authored
Merge branch 'develop' into develop
2 parents 6559a61 + 0498d0f commit f35a349

File tree

14 files changed

+752
-8
lines changed

14 files changed

+752
-8
lines changed

‎source/source_main/version.h‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,3 @@
11
#ifndef VERSION
2-
#define VERSION "v3.9.0.16"
2+
#define VERSION "v3.9.0.17"
33
#endif

‎tests/01_PW/035_PW_15_SO/INPUT‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -14,7 +14,7 @@ relax_nmax 1
1414
force_thr_ev 0.001
1515
out_level ie
1616
relax_method cg
17-
out_chg 1
17+
# out_chg 1
1818
#out_band 1
1919
#init_chg file
2020

‎tests/01_PW/098_PW_15_SO_avg/INPUT‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -14,7 +14,7 @@ relax_nmax 1
1414
force_thr_ev 0.001
1515
out_level ie
1616
relax_method cg
17-
out_chg 1
17+
# out_chg 1
1818
#out_band 1
1919
#init_chg file
2020

‎tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -14,7 +14,7 @@ scf_nmax 30
1414

1515
ks_solver genelpa
1616
basis_type lcao
17-
out_chg 1
17+
# out_chg 1
1818
gamma_only 0
1919
md_nstep 2
2020
estep_per_md 1

‎tests/07_OFDFT/04_OF_KE_CPN5/INPUT‎

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -5,7 +5,6 @@ calculation scf
55
esolver_type ofdft
66
ntype 1
77
symmetry 1
8-
out_chg 1
98
pseudo_dir ../../PP_ORB/
109
pseudo_rcut 16
1110

‎tests/07_OFDFT/33_OF_out_chg/INPUT‎

Lines changed: 25 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,25 @@
1+
INPUT_PARAMETERS
2+
#Parameters (1.General)
3+
suffix autotest
4+
calculation scf
5+
esolver_type ofdft
6+
7+
symmetry 1
8+
pseudo_dir ../../PP_ORB/
9+
pseudo_rcut 16
10+
nspin 1
11+
12+
#Parameters (2.Iteration)
13+
ecutwfc 20
14+
scf_nmax 50
15+
16+
#OFDFT
17+
of_kinetic wt
18+
of_method tn
19+
of_conv energy
20+
of_tole 2e-6
21+
22+
#Parameters (3.Basis)
23+
basis_type pw
24+
25+
out_chg 1

‎tests/07_OFDFT/33_OF_out_chg/KPT‎

Lines changed: 4 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,4 @@
1+
K_POINTS
2+
0
3+
Gamma
4+
1 1 1 0 0 0

‎tests/07_OFDFT/33_OF_out_chg/README‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1 @@
1+
Test out_chg in OFDFT, symmetry=on

‎tests/07_OFDFT/33_OF_out_chg/STRU‎

Lines changed: 18 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,18 @@
1+
ATOMIC_SPECIES
2+
Al 26.98 al.lda.lps blps
3+
4+
LATTICE_CONSTANT
5+
7.50241114482312 // add lattice constant
6+
7+
LATTICE_VECTORS
8+
0.000000000000 0.500000000000 0.500000000000
9+
0.500000000000 0.000000000000 0.500000000000
10+
0.500000000000 0.500000000000 0.000000000000
11+
12+
ATOMIC_POSITIONS
13+
Direct
14+
15+
Al
16+
0
17+
1
18+
0.000000000000 0.000000000000 0.000000000000 1 1 1

0 commit comments

Comments
 (0)