本文整理汇总了Python中molecule.Molecule.edit_qcrems方法的典型用法代码示例。如果您正苦于以下问题：Python Molecule.edit_qcrems方法的具体用法？Python Molecule.edit_qcrems怎么用？Python Molecule.edit_qcrems使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类molecule.Molecule的用法示例。
在下文中一共展示了Molecule.edit_qcrems方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: QChem
# 需要导入模块: from molecule import Molecule [as 别名]
# 或者: from molecule.Molecule import edit_qcrems [as 别名]
#.........这里部分代码省略.........
# Molecule object from loading the input file.
self.M = Molecule(fin, ftype)
if 'elem' not in self.M.Data.keys():
raise RuntimeError('Input file contains no atoms')
# Q-Chem input file that will be written for each Q-Chem execution.
# If the original input file happens to also be a Q-Chem input file,
# then use the suffix 'qcin' add an underscore so we
# don't accidentally overwrite our original file.
if qcin == None:
qcin = os.path.splitext(fin)[0]+'.in'
if qcin == fin and fin.endswith('.in'):
self.qcin = os.path.splitext(fin)[0]+'.qcin'
elif qcin == fin:
raise RuntimeError('Please do not provide a file with extension .qcin')
else:
self.qcin = qcin
# Keep track of the number of calculations done.
self.ncalc = 0
# Whether a Hessian calculation has been done.
self.haveH = 0
# Set Q-Chem calculation options ($rem variables).
if 'qcrems' not in self.M.Data.keys():
if method == None or basis == None or charge == None or mult == None:
raise RuntimeError('Must provide charge/mult/method/basis!')
# Print a Q-Chem template file.
prepare_template(qcrem_default, '.qtemp.in', charge, mult, method, basis, molecule=self.M)
self.M.add_quantum('.qtemp.in')
else:
if charge != None:
self.M.charge = charge
if mult != None:
self.M.mult = mult
if method != None:
self.M.edit_qcrems({'method' : method})
# Treat custom basis and ECP.
ecpname = None
ecpsect = None
if basis != None:
basisname, basissect, ecpname, ecpsect = get_basis(basis, self.M)
self.M.edit_qcrems({'basis' : basisname})
if basisname == 'gen':
self.M.qctemplate['basis'] = basissect
if ecpname != None:
self.M.edit_qcrems({'ecp' : ecpname})
if ecpname == 'gen':
self.M.qctemplate['ecp'] = ecpsect
# The current job type, which we can set using
# different methods for job types.
self.jobtype = 'sp'
# Rem dictionary for SCF convergence.
self.remscf = OrderedDict()
# Extra rem variables for a given job type.
self.remextra = OrderedDict()
# Default name of Q-Chem output file
self.qcout = os.path.splitext(self.qcin)[0]+".out" if qcout == None else qcout
self.qcerr = os.path.splitext(self.qcin)[0]+".err"
# Saved Q-Chem calculations if there is more than one.
self.qcins = []
self.qcouts = []
self.qcerrs = []
# Specify whether to tack "-save" onto the end of each Q-Chem call.
self.qcsave = qcsave
# Q-Chem scratch directory
self.qcdir = os.path.splitext(self.qcin)[0]+".d" if qcdir == None else qcdir
# Flag to read SCF guess at the first calculation
self.readguess = readguess