def calculate_impl(self, gd, n_sg, v_sg, e_g):
"""Calculate energy and potential.
gd may be non-periodic. To be distinguished from self.gd
which is always periodic due to priminess of FFT dimensions.
(To do: proper padded FFTs.)"""
assert gd == self.distribution.input_gd
assert self.libvdwxc is not None
semiloc = self.semilocal_xc
self.timer.start('van der Waals')
self.timer.start('semilocal')
# XXXXXXX taken from GGA
grad_v = semiloc.grad_v
sigma_xg, dedsigma_xg, gradn_svg = gga_vars(gd, grad_v, n_sg)
n_sg[:] = np.abs(n_sg) # XXXX What to do about this?
sigma_xg[:] = np.abs(sigma_xg)
# Grrr, interface still sucks
if hasattr(semiloc, 'process_mgga'):
semiloc.process_mgga(e_g, n_sg, v_sg, sigma_xg, dedsigma_xg)
else:
semiloc.kernel.calculate(e_g, n_sg, v_sg, sigma_xg, dedsigma_xg)
self.last_semilocal_energy = e_g.sum() * self.gd.dv
self.timer.stop('semilocal')
energy_nonlocal = self.redist_wrapper.calculate(
n_sg, sigma_xg, v_sg, dedsigma_xg)
# Note: Redistwrapper handles vdwcoef. For now
add_gradient_correction(grad_v, gradn_svg, sigma_xg, dedsigma_xg, v_sg)
self.last_nonlocal_energy = energy_nonlocal
e_g[0, 0, 0] += energy_nonlocal / self.gd.dv
self.timer.stop('van der Waals')
def calculate_impl(self, gd, n_sg, v_sg, e_g):
"""Calculate energy and potential.
gd may be non-periodic. To be distinguished from self.gd
which is always periodic due to priminess of FFT dimensions.
(To do: proper padded FFTs.)"""
assert gd == self.distribution.input_gd
assert self.libvdwxc is not None
semiloc = self.semilocal_xc
self.timer.start('van der Waals')
self.timer.start('semilocal')
# XXXXXXX taken from GGA
grad_v = semiloc.grad_v
sigma_xg, dedsigma_xg, gradn_svg = gga_vars(gd, grad_v, n_sg)
n_sg[:] = np.abs(n_sg) # XXXX What to do about this?
sigma_xg[:] = np.abs(sigma_xg)
# Grrr, interface still sucks
if hasattr(semiloc, 'process_mgga'):
semiloc.process_mgga(e_g, n_sg, v_sg, sigma_xg, dedsigma_xg)
else:
semiloc.kernel.calculate(e_g, n_sg, v_sg, sigma_xg, dedsigma_xg)
#self.semilocal_xc.calculate_impl(gd, n_sg, v_sg, e_g)
self.last_semilocal_energy = e_g.sum() * self.gd.dv
self.timer.stop('semilocal')
#energy = GGA.calculate(self, gd, n_sg, v_sg, e_g=None)
nspins = len(n_sg)
if nspins == 1:
n_g = n_sg[0]
sigma_g = sigma_xg[0]
v_g = v_sg[0]
dedsigma_g = dedsigma_xg[0]
elif nspins == 2:
n_g = n_sg.sum(0)
sigma_g = sigma_xg[0] + 2 * sigma_xg[1] + sigma_xg[2]
v_g = np.zeros_like(n_g)
dedsigma_g = np.zeros_like(n_g)
else:
raise ValueError('Strange number of spins {0}'.format(nspins))
energy_nonlocal = self.redist_wrapper.calculate(
n_g, sigma_g, v_g, dedsigma_g)
if nspins == 2:
dedsigma_xg[0] += dedsigma_g
dedsigma_xg[1] += 2 * dedsigma_g
dedsigma_xg[2] += dedsigma_g
v_sg += v_g[None]
# Note: Redistwrapper handles vdwcoef. For now
add_gradient_correction(grad_v, gradn_svg, sigma_xg, dedsigma_xg, v_sg)
# XXXXXXXXXXXXXXXX ignoring vdwcoef
# XXXXXXXXXXXXXXXX ugly
self.last_nonlocal_energy = energy_nonlocal
e_g[0, 0, 0] += energy_nonlocal / self.gd.dv
self.timer.stop('van der Waals')
def calculate_impl(self, gd, n_sg, v_sg, e_g):
sigma_xg, dedsigma_xg, gradn_svg = gga_vars(gd, self.grad_v, n_sg)
self.process_mgga(e_g, n_sg, v_sg, sigma_xg, dedsigma_xg)
add_gradient_correction(self.grad_v, gradn_svg, sigma_xg, dedsigma_xg,
v_sg)
def calculate_impl(self, gd, n_sg, v_sg, e_g):
sigma_xg, dedsigma_xg, gradn_svg = gga_vars(gd, self.grad_v, n_sg)
self.calculate_exchange(e_g, n_sg, v_sg, sigma_xg, dedsigma_xg)
self.calculate_correlation(e_g, n_sg, v_sg, sigma_xg, dedsigma_xg)
add_gradient_correction(self.grad_v, gradn_svg, sigma_xg, dedsigma_xg,
v_sg)