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)
