def __init__(self, mol, inp, nrange = 1): self.mol = mol self.inp = inp self.nrange = nrange self.freq_molden = -1 self.freq_save_output = -1 self.freq_save_wfu = -1 self.count = 0 if str(self.inp) == "InputMOLPRO": root, ext = os.path.splitext(self.inp.get_inputname()) self.outp = OutputMOLPRO(root + ".out", self.mol)
def setup(self): self.eps = 0.01 dinp = deepcopy(self.inp) dinp.set_inputname("tmp2.com") s = dinp.get_method_save().replace("<force>","") dinp.set_method_save(s) dinp.set_caspt2_istate(self.now_state, self.nrange) self.dinp = dinp if str(self.dinp) == "InputMOLPRO": root, ext = os.path.splitext(self.dinp.get_inputname()) self.doutp = OutputMOLPRO(root + ".out",self.mol) self.count_save = -1
def override_output(self, wfile,mol=None): if mol is None: mol = self.mol self.outp = OutputMOLPRO(wfile, self.mol)