def make_ecp_env(self, _atm, _ecp, pre_env=[]):
if _ecp and self._pseudo:
conflicts = set(self._pseudo.keys()).intersection(set(_ecp.keys()))
if conflicts:
raise RuntimeError('Pseudo potential for atoms %s are defined '
'in both .ecp and .pseudo.' % list(conflicts))
_ecpbas, _env = np.zeros((0,8)), pre_env
if _ecp:
_atm, _ecpbas, _env = mole.make_ecp_env(self, _atm, _ecp, _env)
if self._pseudo:
_atm, _, _env = make_pseudo_env(self, _atm, self._pseudo, _env)
return _atm, _ecpbas, _env
def make_ecp_env(self, _atm, _ecp, pre_env=[]):
if _ecp and self._pseudo:
conflicts = set(self._pseudo.keys()).intersection(set(_ecp.keys()))
if conflicts:
logger.warn(self, 'Pseudo potential for atoms %s are defined '
'in both .ecp and .pseudo. Definitions in .pseudo '
'are taken.', list(conflicts))
_ecp = dict((k,_ecp[k]) for k in _ecp if k not in self._pseudo)
_ecpbas, _env = np.zeros((0,8)), pre_env
if _ecp:
_atm, _ecpbas, _env = mole.make_ecp_env(self, _atm, _ecp, _env)
if self._pseudo:
_atm, _, _env = make_pseudo_env(self, _atm, self._pseudo, _env)
return _atm, _ecpbas, _env
def make_ecp_env(self, _atm, _ecp, pre_env=[]):
if _ecp and self._pseudo:
conflicts = set(self._pseudo.keys()).intersection(set(_ecp.keys()))
if conflicts:
logger.warn(self, 'Pseudo potential for atoms %s are defined '
'in both .ecp and .pseudo. Definitions in .pseudo '
'are taken.', list(conflicts))
_ecp = dict((k,_ecp[k]) for k in _ecp if k not in self._pseudo)
_ecpbas, _env = np.zeros((0,8)), pre_env
if _ecp:
_atm, _ecpbas, _env = mole.make_ecp_env(self, _atm, _ecp, _env)
if self._pseudo:
_atm, _, _env = make_pseudo_env(self, _atm, self._pseudo, _env)
return _atm, _ecpbas, _env