def __init__(self, system, grid, local, slow, lmax, moldens=None):
'''
**Arguments:**
system
The system to be partitioned.
grid
The integration grid
local
Whether or not to use local (non-periodic) grids.
slow
When ``True``, also the AIM properties are computed that use the
AIM overlap operators.
lmax
The maximum angular momentum in multipole expansions.
**Optional arguments:**
moldens
The all-electron density grid data.
'''
JustOnceClass.__init__(self)
self._system = system
self._grid = grid
self._local = local
self._slow = slow
self._lmax = lmax
# Caching stuff, to avoid recomputation of earlier results
self._cache = Cache()
# Caching of work arrays to avoid reallocation
if moldens is not None:
self._cache.dump('moldens', moldens)
# Initialize the subgrids
if local:
self._init_subgrids()
# Some screen logging
self._init_log_base()
self._init_log_scheme()
self._init_log_memory()
if log.do_medium:
log.blank()
def __init__(self, coordinates, numbers, pseudo_numbers, grid, moldens, spindens, local, lmax):
'''
**Arguments:**
coordinates
An array (N, 3) with centers for the atom-centered grids.
numbers
An array (N,) with atomic numbers.
pseudo_numbers
An array (N,) with effective charges. When set to None, this
defaults to``numbers.astype(float)``.
grid
The integration grid
moldens
The spin-summed electron density on the grid.
spindens
The spin difference density on the grid. (Can be None)
local
Whether or not to use local (non-periodic) subgrids for atomic
integrals.
lmax
The maximum angular momentum in multipole expansions.
'''
# Init base class
JustOnceClass.__init__(self)
# Some type checking for first three arguments
natom, coordinates, numbers, pseudo_numbers = typecheck_geo(coordinates, numbers, pseudo_numbers)
self._natom = natom
self._coordinates = coordinates
self._numbers = numbers
self._pseudo_numbers = pseudo_numbers
# Assign remaining arguments as attributes
self._grid = grid
self._moldens = moldens
self._spindens = spindens
self._local = local
self._lmax = lmax
# Caching stuff, to avoid recomputation of earlier results
self._cache = Cache()
# Initialize the subgrids
if local:
self._init_subgrids()
# Some screen logging
self._init_log_base()
self._init_log_scheme()
self._init_log_memory()
if log.do_medium:
log.blank()
def clear(self):
'''Discard all cached results, e.g. because wfn changed'''
JustOnceClass.clear(self)
self.cache.clear()
