import os
from scm.plams.core.functions import log
from scm.plams.interfaces.adfsuite.ams import AMSJob
__all__ = ["ADFNBOJob"]
[docs]class ADFNBOJob(AMSJob):
[docs] def prerun(self): # noqa F811
s = self.settings.input.ADF
s.fullfock = True
s.aomat2file = True
s.symmetry = "NoSym"
s.basis.core = "None"
if "save" in s:
if isinstance(s.save, str):
s.save += " TAPE15"
elif isinstance(s.save, list):
s.save.append("TAPE15")
else:
log(
"WARNING: 'SAVE TAPE15' could not be added to the input settings of {}. Make sure (thisjob).settings.input.save is a string or a list.".format(
self.name
),
1,
)
else:
s.save = "TAPE15"
if isinstance(self.settings.adfnbo, list):
adfnbo_input = self.settings.adfnbo
else:
adfnbo_input = ["write", "spherical", "fock"]
log(
"WARNING: (thisjob).settings.adfnbo should be a list. Using default settings: write, fock, spherical", 1
)
self.settings.runscript.post = (
'cp "' + os.path.join(self.path, "adf.rkf") + '" TAPE21\n'
"$AMSBIN/adfnbo <<eor\n" + "\n".join(adfnbo_input) + "\neor\n\n$AMSBIN/gennbo6 FILE47\n"
)
