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samblausamblau
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dipoles and gap_info into output for sp/force
1 parent c142bf6 commit e3ca65c

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5 files changed

+182139
-6
lines changed

5 files changed

+182139
-6
lines changed

‎atomate/qchem/drones.py‎

Lines changed: 5 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -274,12 +274,11 @@ def generate_doc(self, dir_name, qcinput_files, qcoutput_files, multirun):
274274
if d_calc_final["CDS_gradients"] is not None:
275275
d["output"]["CDS_gradients"] = d_calc_final["CDS_gradients"][0]
276276

277-
if d["output"]["job_type"] == "force":
278-
d["output"]["gradients"] = d_calc_final["gradients"][0]
279-
if d_calc_final["pcm_gradients"] is not None:
280-
d["output"]["pcm_gradients"] = d_calc_final["pcm_gradients"][0]
281-
if d_calc_final["CDS_gradients"] is not None:
282-
d["output"]["CDS_gradients"] = d_calc_final["CDS_gradients"][0]
277+
if d["output"]["job_type"] in ["force", "sp"]:
278+
d["output"]["dipoles"] = d_calc_final["dipoles"]
279+
if "gap_info" in d_calc_final:
280+
if d_calc_final["gap_info"] is not None:
281+
d["output"]["gap_info"] = d_calc_final["gap_info"]
283282

284283
opt_trajectory = []
285284
calcs = copy.deepcopy(d["calcs_reversed"])

‎atomate/qchem/test_files/gap_force/mol.qin‎

Lines changed: 63 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,63 @@
1+
$molecule
2+
0 3
3+
C -3.3499000000 -0.7212000000 3.3379000000
4+
C -7.6767000000 -0.3488000000 4.2729000000
5+
C -4.3301000000 0.1660000000 2.5789000000
6+
C -5.6334000000 0.4285000000 3.3242000000
7+
C -6.6873000000 -1.6133000000 2.4583000000
8+
C -5.8881000000 -2.9237000000 2.4888000000
9+
C -4.3594000000 -2.7850000000 2.4722000000
10+
C -2.7755000000 -2.8252000000 4.3011000000
11+
C -3.3707000000 -4.0869000000 5.0349000000
12+
C -8.2881000000 -1.5188000000 5.1337000000
13+
H -2.4308000000 -0.8061000000 2.7352000000
14+
H -7.4754000000 0.4568000000 4.9831000000
15+
H -3.8421000000 1.1306000000 2.4247000000
16+
H -5.4007000000 0.9228000000 4.2713000000
17+
H -6.4879000000 -1.0554000000 1.5372000000
18+
H -6.1727000000 -3.4800000000 3.4043000000
19+
H -3.9478000000 -3.7979000000 2.4825000000
20+
H -2.3127000000 -2.2156000000 5.0824000000
21+
H -3.0950000000 -0.2340000000 4.2831000000
22+
H -8.4171000000 -0.0010000000 3.5443000000
23+
H -4.5319000000 -0.2444000000 1.5905000000
24+
H -6.2407000000 1.1168000000 2.7154000000
25+
H -7.7460000000 -1.8874000000 2.4553000000
26+
H -6.1865000000 -3.5346000000 1.6346000000
27+
H -4.0209000000 -2.2993000000 1.5513000000
28+
H -2.0019000000 -3.1404000000 3.5913000000
29+
Ni -5.5439000000 -2.2436000000 5.0730000000
30+
N -3.8472000000 -2.0641000000 3.6569000000
31+
N -6.4244000000 -0.7674000000 3.6409000000
32+
O -4.4872000000 -3.8515000000 5.5796000000
33+
O -7.4048000000 -2.2055000000 5.7232000000
34+
O -2.7302000000 -5.1129000000 5.0455000000
35+
O -9.4912000000 -1.6247000000 5.1995000000
36+
O -4.9219000000 -1.3818000000 7.0412000000
37+
H -5.8008000000 -1.3449000000 7.4422000000
38+
H -4.5261000000 -2.2072000000 7.3576000000
39+
$end
40+
41+
$rem
42+
job_type = force
43+
basis = def2-svpd
44+
max_scf_cycles = 100
45+
gen_scfman = true
46+
xc_grid = 3
47+
thresh = 14
48+
s2thresh = 16
49+
scf_algorithm = gdm
50+
resp_charges = false
51+
symmetry = false
52+
sym_ignore = true
53+
method = wb97mv
54+
nbo = true
55+
nbo_external = true
56+
ecp = def2-ecp
57+
scf_convergence = 5
58+
ks_gap_print = true
59+
$end
60+
61+
$nbo
62+
e2pert = 0.1
63+
$end

‎atomate/qchem/test_files/gap_force/mol.qin.orig‎

Lines changed: 63 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,63 @@
1+
$molecule
2+
0 3
3+
C -3.3499000000 -0.7212000000 3.3379000000
4+
C -7.6767000000 -0.3488000000 4.2729000000
5+
C -4.3301000000 0.1660000000 2.5789000000
6+
C -5.6334000000 0.4285000000 3.3242000000
7+
C -6.6873000000 -1.6133000000 2.4583000000
8+
C -5.8881000000 -2.9237000000 2.4888000000
9+
C -4.3594000000 -2.7850000000 2.4722000000
10+
C -2.7755000000 -2.8252000000 4.3011000000
11+
C -3.3707000000 -4.0869000000 5.0349000000
12+
C -8.2881000000 -1.5188000000 5.1337000000
13+
H -2.4308000000 -0.8061000000 2.7352000000
14+
H -7.4754000000 0.4568000000 4.9831000000
15+
H -3.8421000000 1.1306000000 2.4247000000
16+
H -5.4007000000 0.9228000000 4.2713000000
17+
H -6.4879000000 -1.0554000000 1.5372000000
18+
H -6.1727000000 -3.4800000000 3.4043000000
19+
H -3.9478000000 -3.7979000000 2.4825000000
20+
H -2.3127000000 -2.2156000000 5.0824000000
21+
H -3.0950000000 -0.2340000000 4.2831000000
22+
H -8.4171000000 -0.0010000000 3.5443000000
23+
H -4.5319000000 -0.2444000000 1.5905000000
24+
H -6.2407000000 1.1168000000 2.7154000000
25+
H -7.7460000000 -1.8874000000 2.4553000000
26+
H -6.1865000000 -3.5346000000 1.6346000000
27+
H -4.0209000000 -2.2993000000 1.5513000000
28+
H -2.0019000000 -3.1404000000 3.5913000000
29+
Ni -5.5439000000 -2.2436000000 5.0730000000
30+
N -3.8472000000 -2.0641000000 3.6569000000
31+
N -6.4244000000 -0.7674000000 3.6409000000
32+
O -4.4872000000 -3.8515000000 5.5796000000
33+
O -7.4048000000 -2.2055000000 5.7232000000
34+
O -2.7302000000 -5.1129000000 5.0455000000
35+
O -9.4912000000 -1.6247000000 5.1995000000
36+
O -4.9219000000 -1.3818000000 7.0412000000
37+
H -5.8008000000 -1.3449000000 7.4422000000
38+
H -4.5261000000 -2.2072000000 7.3576000000
39+
$end
40+
41+
$rem
42+
job_type = force
43+
basis = def2-svpd
44+
max_scf_cycles = 100
45+
gen_scfman = true
46+
xc_grid = 3
47+
thresh = 14
48+
s2thresh = 16
49+
scf_algorithm = gdm
50+
resp_charges = false
51+
symmetry = false
52+
sym_ignore = true
53+
method = wb97mv
54+
nbo = true
55+
nbo_external = true
56+
ecp = def2-ecp
57+
scf_convergence = 5
58+
ks_gap_print = true
59+
$end
60+
61+
$nbo
62+
e2pert = 0.1
63+
$end

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