def __init__(self, output=None, **kwargs):
self.Et = np.nan
self.energies = {}
self.nuclear_repulsion = np.nan
self.scf_step = np.nan
self.unit = 'Eh'
self.molecule = qtk.Molecule()
if output:
#self.path = qtk.getPath(output)
if output:
self.path, self.name = os.path.split(output)
else:
self.path = qtk.getPath(output)
_file = qtk.fileStrip(output)
self.stem, self.ext = os.path.splitext(_file)
def __init__(self, output=None, **kwargs):
self.Et = np.nan
self.energies = {}
self.nuclear_repulsion = np.nan
self.scf_step = np.nan
self.unit = 'Eh'
self.molecule = qtk.Molecule()
if output:
#self.path = qtk.getPath(output)
if output:
self.path, self.name = os.path.split(output)
else:
self.path = qtk.getPath(output)
_file = qtk.fileStrip(output)
self.stem, self.ext = os.path.splitext(_file)
self.path = os.path.abspath(self.path)
def read(self, name, **kwargs):
if os.path.exists(name):
stem, extension = os.path.splitext(name)
if re.match('\.xyz', extension):
self.read_xyz(name, **kwargs)
elif re.match('\.ascii', extension):
self.read_ascii(name, **kwargs)
else:
qtk.exit("suffix " + extension + " is not reconized")
self.string = ['' for _ in range(self.N)]
self.name = qtk.fileStrip(stem)
if np.sum(self.Z) % 2 == 1:
if 'charge_saturation' not in kwargs:
self.charge = -1
else:
self.charge = kwargs['charge_saturation']
else:
qtk.exit("file: '" + name + "' not found")
def read(self, name, **kwargs):
if os.path.exists(name):
stem, extension = os.path.splitext(name)
if re.match('\.xyz', extension):
self.read_xyz(name, **kwargs)
elif re.match('\.ascii', extension):
self.read_ascii(name, **kwargs)
elif re.match('\.cif', extension):
self.read_cif(name, **kwargs)
else:
qtk.exit("suffix " + extension + " is not reconized")
self.string = ['' for _ in range(self.N)]
self.name = qtk.fileStrip(stem)
if np.sum(self.Z) % 2 == 1:
if 'charge_saturation' not in kwargs:
self.charge = -1
else:
self.charge = kwargs['charge_saturation']
else:
qtk.exit("file: '" + name + "' not found")
