def _update_pot(self, cache, grid):
"""Recompute an Hartree potential if invalid
cache
A cache instance in which the potential is stored.
grid
The integration grid.
"""
# This only works under a few circumstances
if not isinstance(grid, BeckeMolGrid):
raise TypeError("The BeckeHatree term only works for Becke-Lebedev molecular integration grids")
if grid.mode != "keep":
raise TypeError("The mode option of the molecular grid must be 'keep'.")
pot, new = cache.load("pot_%s" % self.label, alloc=grid.size)
if new:
rho = cache["rho_full"]
# Construct spherical decompositions of atomic densities, derive
# hartree potentials and evaluate
begin = 0
pot[:] = 0
for atgrid in grid.subgrids:
end = begin + atgrid.size
becke_weights = grid.becke_weights[begin:end]
density_decomposition = atgrid.get_spherical_decomposition(
rho[begin:end], becke_weights, lmax=self.lmax
)
hartree_decomposition = solve_poisson_becke(density_decomposition)
grid.eval_decomposition(hartree_decomposition, atgrid.center, pot)
begin = end
return pot
def _update_pot(self, cache, grid):
"""Recompute a Hartree potential if invalid.
Parameters
----------
cache : Cache
Storage for the potentials.
grid : IntGrid
A numerical integration grid.
"""
# This only works under a few circumstances
if not isinstance(grid, BeckeMolGrid):
raise TypeError('The BeckeHatree term only works for Becke-Lebedev molecular integration grids')
if grid.mode != 'keep':
raise TypeError('The mode option of the molecular grid must be \'keep\'.')
pot, new = cache.load('pot_%s' % self.label, alloc=grid.size)
if new:
rho = cache['rho_full']
# Construct spherical decompositions of atomic densities, derive
# hartree potentials and evaluate
begin = 0
pot[:] = 0
for atgrid in grid.subgrids:
end = begin + atgrid.size
becke_weights = grid.becke_weights[begin:end]
density_decomposition = atgrid.get_spherical_decomposition(rho[begin:end], becke_weights, lmax=self.lmax)
hartree_decomposition = solve_poisson_becke(density_decomposition)
grid.eval_decomposition(hartree_decomposition, atgrid.center, pot)
begin = end
return pot
def do_hartree_decomposition(self):
if not self.local:
if log.do_warning:
log.warn(
'Skipping hartree decomposition because no local grids were found.'
)
return
for index in xrange(self.natom):
key = ('hartree_decomposition', index)
if key not in self.cache:
self.do_density_decomposition()
if log.do_medium:
log('Computing hartree decomposition for atom %i' % index)
density_decomposition = self.cache.load(
'density_decomposition', index)
rho_splines = [
spline for foo, spline in sorted(
density_decomposition.iteritems())
]
v_splines = solve_poisson_becke(rho_splines)
hartree_decomposition = dict(
('spline_%05i' % j, spline)
for j, spline in enumerate(v_splines))
self.cache.dump(key, hartree_decomposition, tags='o')
def do_hartree_decomposition(self):
if not self.local:
if log.do_warning:
log.warn('Skipping hartree decomposition because no local grids were found.')
return
for index in xrange(self.natom):
key = ('hartree_decomposition', index)
if key not in self.cache:
self.do_density_decomposition()
if log.do_medium:
log('Computing hartree decomposition for atom %i' % index)
density_decomposition = self.cache.load('density_decomposition', index)
rho_splines = [spline for foo, spline in sorted(density_decomposition.iteritems())]
v_splines = solve_poisson_becke(rho_splines)
hartree_decomposition = dict(('spline_%05i' % j, spline) for j, spline in enumerate(v_splines))
self.cache.dump(key, hartree_decomposition, tags='o')
def do_prosplines(self):
for index in xrange(self.natom):
# density
key = ('spline_prodensity', index)
if key not in self.cache:
if log.medium:
log('Storing proatom density spline for atom %i.' % index)
spline = self.get_proatom_spline(index)
self.cache.dump(key, spline, tags='o')
# hartree potential
key = ('spline_prohartree', index)
if key not in self.cache:
if log.medium:
log('Computing proatom hartree potential spline for atom %i.' % index)
rho_spline = self.cache.load('spline_prodensity', index)
v_spline = solve_poisson_becke([rho_spline])[0]
self.cache.dump(key, v_spline, tags='o')