Skip to content

Commit e51a0a3

Browse files
hongriTianqihongriTianqi
authored
Merge pull request #939 from hongriTianqi/develop
test(integrate): HSE calculation with water
2 parents f20ad54 + daa4c37 commit e51a0a3

File tree

12 files changed

+1608
-9
lines changed

12 files changed

+1608
-9
lines changed

‎tests/integrate/281_NO_KP_HSE/INPUT‎

Lines changed: 34 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,34 @@
1+
INPUT_PARAMETERS
2+
#Parameters (1.General)
3+
suffix autotest
4+
calculation scf
5+
dft_functional hse
6+
ntype 2
7+
nbands 12
8+
symmetry 0
9+
init_chg atomic
10+
11+
#Parameters (2.Iteration)
12+
ecutwfc 10
13+
scf_thr 1e-6
14+
scf_nmax 10
15+
16+
#Parameters (3.Basis)
17+
basis_type lcao
18+
#gamma_only 1
19+
20+
#Parameters (4.Smearing)
21+
smearing_method gaussian
22+
smearing_sigma 0.02
23+
24+
#Parameters (5.Mixing)
25+
mixing_type pulay
26+
mixing_beta 0.4
27+
28+
#Parameters (7.Hybrid)
29+
exx_pca_threshold 1e-4
30+
exx_c_threshold 1e-4
31+
exx_dm_threshold 1e-4
32+
exx_schwarz_threshold 1e-5
33+
exx_cauchy_threshold 1e-7
34+
exx_ccp_rmesh_times 10

‎tests/integrate/281_NO_KP_HSE/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+
2 2 2 0 0 0

‎tests/integrate/281_NO_KP_HSE/STRU‎

Lines changed: 30 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,30 @@
1+
ATOMIC_SPECIES
2+
H 1.00 ../tools/PP_ORB/H_ONCV_PBE-1.0.upf
3+
O 1.00 ../tools/PP_ORB/O_ONCV_PBE-1.0.upf
4+
5+
6+
LATTICE_CONSTANT
7+
1.8897259886
8+
9+
LATTICE_VECTORS
10+
21.16708996 0.0 0.0
11+
0.0 21.16708996 0.0
12+
0.0 0.0 21.16708996
13+
14+
ATOMIC_POSITIONS
15+
Cartesian # Cartesian(Unit is LATTICE_CONSTANT)
16+
17+
H
18+
0.0
19+
2
20+
-12.264949147025 6.843687431034 3.625106478287 0 0 0
21+
-12.703805598870 6.271179929721 4.934512593963 0 0 0
22+
O
23+
0.0
24+
1
25+
-11.914780191125 6.639457242640 4.561988946720 0 0 0
26+
27+
NUMERICAL_ORBITAL
28+
../tools/PP_ORB/1_H_gga_100Ry_7au_2s1p.orb
29+
../tools/PP_ORB/8_O_gga_100Ry_7au_2s2p1d.orb
30+

‎tests/integrate/281_NO_KP_HSE/result.ref‎

Lines changed: 3 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,3 @@
1+
etotref -470.0053883576286
2+
etotperatomref -156.6684627859
3+
totaltimeref 67.862

‎tests/integrate/381_NO_GO_HSE/INPUT‎

Lines changed: 34 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,34 @@
1+
INPUT_PARAMETERS
2+
#Parameters (1.General)
3+
suffix autotest
4+
calculation scf
5+
dft_functional hse
6+
ntype 2
7+
nbands 12
8+
symmetry 0
9+
init_chg atomic
10+
11+
#Parameters (2.Iteration)
12+
ecutwfc 10
13+
scf_thr 1e-6
14+
scf_nmax 10
15+
16+
#Parameters (3.Basis)
17+
basis_type lcao
18+
gamma_only 1
19+
20+
#Parameters (4.Smearing)
21+
smearing_method gaussian
22+
smearing_sigma 0.02
23+
24+
#Parameters (5.Mixing)
25+
mixing_type pulay
26+
mixing_beta 0.4
27+
28+
#Parameters (7.Hybrid)
29+
exx_pca_threshold 1e-4
30+
exx_c_threshold 1e-4
31+
exx_dm_threshold 1e-4
32+
exx_schwarz_threshold 1e-5
33+
exx_cauchy_threshold 1e-7
34+
exx_ccp_rmesh_times 10

‎tests/integrate/381_NO_GO_HSE/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/integrate/381_NO_GO_HSE/STRU‎

Lines changed: 30 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,30 @@
1+
ATOMIC_SPECIES
2+
H 1.00 ../tools/PP_ORB/H_ONCV_PBE-1.0.upf
3+
O 1.00 ../tools/PP_ORB/O_ONCV_PBE-1.0.upf
4+
5+
6+
LATTICE_CONSTANT
7+
1.8897259886
8+
9+
LATTICE_VECTORS
10+
21.16708996 0.0 0.0
11+
0.0 21.16708996 0.0
12+
0.0 0.0 21.16708996
13+
14+
ATOMIC_POSITIONS
15+
Cartesian # Cartesian(Unit is LATTICE_CONSTANT)
16+
17+
H
18+
0.0
19+
2
20+
-12.264949147025 6.843687431034 3.625106478287 0 0 0
21+
-12.703805598870 6.271179929721 4.934512593963 0 0 0
22+
O
23+
0.0
24+
1
25+
-11.914780191125 6.639457242640 4.561988946720 0 0 0
26+
27+
NUMERICAL_ORBITAL
28+
../tools/PP_ORB/1_H_gga_100Ry_7au_2s1p.orb
29+
../tools/PP_ORB/8_O_gga_100Ry_7au_2s2p1d.orb
30+

‎tests/integrate/381_NO_GO_HSE/result.ref‎

Lines changed: 3 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,3 @@
1+
etotref -470.0053883617890
2+
etotperatomref -156.6684627873
3+
totaltimeref 67.580

‎tests/integrate/CASES‎

Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -116,6 +116,7 @@
116116
260_NO_15_PK_PU_AF
117117
270_NO_MD_1O
118118
270_NO_MD_2O
119+
#281_NO_KP_HSE
119120
301_NO_GO_15_CF_CS
120121
301_NO_GO_DJ_Si
121122
#303_NO_GO_HP_15
@@ -132,6 +133,7 @@
132133
320_NO_GO_MD_NVE
133134
320_NO_GO_MD_NVT
134135
345_NO_GO_BS
136+
#381_NO_GO_HSE
135137

136138
#401_NP_KP_sp
137139
#401_NP_KP_spd

‎tests/integrate/clean.sh‎

Lines changed: 15 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -28,31 +28,37 @@ for directory in `ls | grep $module`; do
2828
test -e "$OUT_directory" && rm -rf $OUT_directory
2929

3030
#--------------------------------------------
31-
# delete descriptor.dat (if it exists)
32-
#--------------------------------------------
31+
# delete descriptor.dat (if it exists)
32+
#--------------------------------------------
3333
descriptor="$directory/descriptor.dat"
3434
test -e "$descriptor" && rm -rf $descriptor
3535

3636
#--------------------------------------------
37-
# delete H_V_delta.dat (if it exists)
38-
#--------------------------------------------
37+
# delete H_V_delta.dat (if it exists)
38+
#--------------------------------------------
3939
H_V_delta="$directory/H_V_delta.dat"
4040
test -e "$H_V_delta" && rm -rf $H_V_delta
4141

4242
#--------------------------------------------
43-
# delete projected_DM.dat (if it exists)
44-
#--------------------------------------------
43+
# delete projected_DM.dat (if it exists)
44+
#--------------------------------------------
4545
projected_DM="$directory/projected_DM.dat"
4646
test -e "$projected_DM" && rm -rf $projected_DM
4747

4848
#--------------------------------------------
49-
# delete *.npy (if it exists)
50-
#--------------------------------------------
49+
# delete *.npy (if it exists)
50+
#--------------------------------------------
5151
num=$(find -name '*.npy' | wc -l)
52-
if [ $num != "0" ]; then
52+
if [ $num != "0" ]; then
5353
rm -rf $directory/*.npy
5454
fi
5555

56+
#--------------------------------------------
57+
# delete test_exx (if it exists)
58+
#--------------------------------------------
59+
test_exx="$directory/test_exx"
60+
test -e "$test_exx" && rm -rf $test_exx
61+
5662
done
5763

5864
done

0 commit comments

Comments
 (0)