def __init__(self, coordinates, numbers, pseudo_numbers, grid, moldens,
proatomdb, spindens=None, local=True, lmax=3,
wcor_numbers=None, wcor_rcut_max=2.0, wcor_rcond=0.1,
threshold=1e-6, maxiter=500, greedy=False):
'''
**Arguments:** (that are not defined in ``CPart``)
proatomdb
In instance of ProAtomDB that contains all the reference atomic
densities.
**Optional arguments:** (that are not defined in ``CPart``)
threshold
The procedure is considered to be converged when the maximum
change of the charges between two iterations drops below this
threshold.
maxiter
The maximum number of iterations. If no convergence is reached
in the end, no warning is given.
greedy
Reduce the CPU cost at the expense of more memory consumption.
'''
HirshfeldIMixin.__init__(self, threshold, maxiter, greedy)
HirshfeldCPart.__init__(self, coordinates, numbers, pseudo_numbers,
grid, moldens, proatomdb, spindens, local,
lmax, wcor_numbers, wcor_rcut_max, wcor_rcond)
def __init__(self,
system,
grid,
local,
moldens,
proatomdb,
wcor_numbers=None,
wcor_rcut_max=2.0,
wcor_rcond=0.1,
lmax=3,
threshold=1e-6,
maxiter=500,
greedy=False):
'''
**Optional arguments:** (that are not present in the base class)
threshold
The procedure is considered to be converged when the maximum
change of the charges between two iterations drops below this
threshold.
maxiter
The maximum number of iterations. If no convergence is reached
in the end, no warning is given.
'''
HirshfeldIMixin.__init__(self, threshold, maxiter, greedy)
HirshfeldCPart.__init__(self, system, grid, local, moldens, proatomdb,
wcor_numbers, wcor_rcut_max, wcor_rcond, lmax)
def __init__(self, system, grid, local, moldens, proatomdb, wcor_numbers=None, wcor_rcut_max=2.0, wcor_rcond=0.1, lmax=3, threshold=1e-6, maxiter=500, greedy=False):
'''
**Optional arguments:** (that are not present in the base class)
threshold
The procedure is considered to be converged when the maximum
change of the charges between two iterations drops below this
threshold.
maxiter
The maximum number of iterations. If no convergence is reached
in the end, no warning is given.
'''
HirshfeldIMixin.__init__(self, threshold, maxiter, greedy)
HirshfeldCPart.__init__(self, system, grid, local, moldens, proatomdb, wcor_numbers, wcor_rcut_max, wcor_rcond, lmax)
def get_memory_estimates(self):
if self.local:
row = [('Weight corrections (fit)',
np.array([n in self._wcor_numbers
for n in self.numbers]), 0)]
else:
row = [('Weight corrections (fit)', np.zeros(self.natom), 1)]
return (HirshfeldCPart.get_memory_estimates(self) +
HirshfeldEMixin.get_memory_estimates(self) + row)
def get_memory_estimates(self):
if self.local:
row = [('Weight corrections (fit)', np.array([n in self._wcor_numbers for n in self.numbers]), 0)]
else:
row = [('Weight corrections (fit)', np.zeros(self.natom), 1)]
return (
HirshfeldCPart.get_memory_estimates(self) +
HirshfeldEMixin.get_memory_estimates(self) +
row
)
def eval_proatom(self, index, output, grid=None):
if self._greedy:
HirshfeldIMixin.eval_proatom(self, index, output, grid)
else:
HirshfeldCPart.eval_proatom(self, index, output, grid)
def get_memory_estimates(self):
return (HirshfeldCPart.get_memory_estimates(self) +
HirshfeldIMixin.get_memory_estimates(self))
def eval_proatom(self, index, output, grid=None):
if self._greedy:
HirshfeldIMixin.eval_proatom(self, index, output, grid)
else:
HirshfeldCPart.eval_proatom(self, index, output, grid)
def get_memory_estimates(self):
return (
HirshfeldCPart.get_memory_estimates(self) +
HirshfeldIMixin.get_memory_estimates(self)
)
