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Niccolo.Ricardi
CCJob
Commits
7576fccc
Commit
7576fccc
authored
Aug 25, 2021
by
Niccolo.Ricardi
Browse files
ccp=True for get_nbas
parent
378d392b
Changes
1
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Inline
Side-by-side
iterative.py
View file @
7576fccc
...
@@ -264,11 +264,11 @@ def get_embedded_energy(outfile, with_ccp=True, json_file="", log_file=""):
...
@@ -264,11 +264,11 @@ def get_embedded_energy(outfile, with_ccp=True, json_file="", log_file=""):
# if for some reason we also calculate excited states
# if for some reason we also calculate excited states
return
E_A
[
1
]
return
E_A
[
1
]
def
get_nbas
(
filepath
,
with_ccp
=
Fals
e
,
json_file
=
""
,
log_file
=
""
,
index
=
[
2
,
3
,
4
]):
def
get_nbas
(
filepath
,
with_ccp
=
Tru
e
,
json_file
=
""
,
log_file
=
""
,
index
=
[
2
,
3
,
4
]):
""" Get number of basis functions"""
""" Get number of basis functions"""
nbas
=
{
"nbasA"
:
0
,
"nbasB"
:
0
,
"nbasAB"
:
0
}
nbas
=
{
"nbasA"
:
0
,
"nbasB"
:
0
,
"nbasAB"
:
0
}
default_ccpjson
=
"CCParser.json"
default_ccpjson
=
"CCParser.json"
dir_
,
file
=
os
.
path
.
split
(
filepath
)[
0
],
os
.
path
.
split
(
filepath
)[
1
]
dir_
,
file
=
os
.
path
.
split
(
filepath
)[
0
],
os
.
path
.
split
(
filepath
)[
1
]
if
with_ccp
:
if
with_ccp
:
if
filepath
[
-
4
:]
==
"json"
:
if
filepath
[
-
4
:]
==
"json"
:
json_file
=
filepath
json_file
=
filepath
...
...
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