def get_xc_difference(self, xc):
if isinstance(xc, str):
xc = XC(xc)
xc.initialize(self.density, self.hamiltonian, self.wfs,
self.occupations)
xc.set_positions(self.atoms.get_scaled_positions() % 1.0)
if xc.orbital_dependent:
self.converge_wave_functions()
return self.hamiltonian.get_xc_difference(xc, self.density) * Hartree
def get_xc_difference(self, xc):
if isinstance(xc, str):
xc = XC(xc)
xc.initialize(self.density, self.hamiltonian, self.wfs,
self.occupations)
xc.set_positions(self.atoms.get_scaled_positions() % 1.0)
if xc.orbital_dependent:
self.converge_wave_functions()
return self.hamiltonian.get_xc_difference(xc, self.density) * Hartree
def get_xc_difference(self, xc):
if isinstance(xc, (str, dict)):
xc = XC(xc)
xc.set_grid_descriptor(self.density.finegd)
xc.initialize(self.density, self.hamiltonian, self.wfs,
self.occupations)
xc.set_positions(self.spos_ac)
if xc.orbital_dependent:
self.converge_wave_functions()
return self.hamiltonian.get_xc_difference(xc, self.density) * Ha
def initialize_fxc(self, niter):
self.has_fxc = self.fxc_name is not None
if not self.has_fxc:
return
self.timer.start('Initialize fxc')
# XXX: Similar functionality is available in
# paw.py: PAW.linearize_to_xc(self, newxc)
# See test/lcaotddft/fxc_vs_linearize.py
get_H_MM = self.get_hamiltonian_matrix
# Calculate deltaXC: 1. take current H_MM
if niter == 0:
self.deltaXC_H_uMM = [None] * len(self.wfs.kpt_u)
for u, kpt in enumerate(self.wfs.kpt_u):
self.deltaXC_H_uMM[u] = get_H_MM(kpt, addfxc=False)
# Update hamiltonian.xc
if self.fxc_name == 'RPA':
xc_name = 'null'
else:
xc_name = self.fxc_name
# XXX: xc is not written to the gpw file
# XXX: so we need to set it always
xc = XC(xc_name)
xc.initialize(self.density, self.hamiltonian, self.wfs,
self.occupations)
xc.set_positions(self.hamiltonian.spos_ac)
self.hamiltonian.xc = xc
self.update()
# Calculate deltaXC: 2. update with new H_MM
if niter == 0:
for u, kpt in enumerate(self.wfs.kpt_u):
self.deltaXC_H_uMM[u] -= get_H_MM(kpt, addfxc=False)
self.timer.stop('Initialize fxc')