forked from edeprince3/v2rdm_casscf
-
Notifications
You must be signed in to change notification settings - Fork 0
/
pymodule.py
79 lines (62 loc) · 2.27 KB
/
pymodule.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
#
#@BEGIN LICENSE
#
# v2rdm_casscf by Psi4 Developer, a plugin to:
#
# PSI4: an ab initio quantum chemistry software package
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
#@END LICENSE
#
import psi4
import re
import os
import inputparser
import math
import warnings
from driver import *
from wrappers import *
from molutil import *
import p4util
from p4xcpt import *
def run_v2rdm_casscf(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
v2rdm_casscf can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('v2rdm_casscf')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
optstash = p4util.OptionsState(
['SCF', 'DF_INTS_IO'])
psi4.set_local_option('SCF', 'DF_INTS_IO', 'SAVE')
# Your plugin's psi4 run sequence goes here
scf_wfn = scf_helper(name, **kwargs)
# if restarting from a checkpoint file, this file
# needs to be in scratch with the correct name
filename = psi4.get_option("V2RDM_CASSCF","RESTART_FROM_CHECKPOINT_FILE")
# todo PSIF_V2RDM_CHECKPOINT should be definied in psifiles.h
if ( filename != "" ):
molname = psi4.wavefunction().molecule().name()
p4util.copy_file_to_scratch(filename,'psi',molname,269,False)
returnvalue = psi4.plugin('v2rdm_casscf.so',scf_wfn)
#psi4.set_variable('CURRENT ENERGY', returnvalue)
return psi4.get_variable('CURRENT ENERGY')
# Integration with driver routines
procedures['energy']['v2rdm_casscf'] = run_v2rdm_casscf
procedures['energy']['v2rdm-casscf'] = run_v2rdm_casscf
def exampleFN():
# Your Python code goes here
pass