def _init_propars(self):
IterativeProatomMixin._init_propars(self)
charges = self.cache.load('charges',
alloc=self._system.natom,
tags='o')[0]
self.cache.dump('propars', charges, tags='o')
return charges
def _init_propars(self):
IterativeProatomMixin._init_propars(self)
self._ranges = [0]
self._nshells = []
for iatom in xrange(self.natom):
nshell = _get_nshell(self.numbers[iatom])
self._ranges.append(self._ranges[-1]+2*nshell)
self._nshells.append(nshell)
ntotal = self._ranges[-1]
propars = self.cache.load('propars', alloc=ntotal, tags='o')[0]
for iatom in xrange(self.natom):
propars[self._ranges[iatom]:self._ranges[iatom+1]] = _get_initial_mbis_propars(self.numbers[iatom])
return propars
def _init_propars(self):
IterativeProatomMixin._init_propars(self)
self._ranges = [0]
self._nshells = []
for iatom in xrange(self.natom):
nshell = _get_nshell(self.numbers[iatom])
self._ranges.append(self._ranges[-1] + 2 * nshell)
self._nshells.append(nshell)
ntotal = self._ranges[-1]
propars = self.cache.load('propars', alloc=ntotal, tags='o')[0]
for iatom in xrange(self.natom):
propars[self._ranges[iatom]:self.
_ranges[iatom + 1]] = _get_initial_mbis_propars(
self.numbers[iatom])
return propars
def _init_propars(self):
IterativeProatomMixin._init_propars(self)
charges = self.cache.load('charges', alloc=self.natom, tags='o')[0]
self.cache.dump('propars', charges, tags='o')
return charges
