def initialize_wave_functions_from_basis_functions(self,
basis_functions,
density, hamiltonian,
spos_ac):
if 0:
self.timer.start('Random wavefunction initialization')
for kpt in self.kpt_u:
kpt.psit_nG = self.gd.zeros(self.mynbands, self.dtype)
if extra_parameters.get('sic'):
kpt.W_nn = np.zeros((self.nbands, self.nbands),
dtype=self.dtype)
self.random_wave_functions(0)
self.timer.stop('Random wavefunction initialization')
return
self.timer.start('LCAO initialization')
lcaoksl, lcaobd = self.initksl, self.initksl.bd
lcaowfs = LCAOWaveFunctions(lcaoksl, self.gd, self.nvalence,
self.setups, lcaobd, self.dtype,
self.world, self.kd)
lcaowfs.basis_functions = basis_functions
lcaowfs.timer = self.timer
self.timer.start('Set positions (LCAO WFS)')
lcaowfs.set_positions(spos_ac)
self.timer.stop('Set positions (LCAO WFS)')
eigensolver = get_eigensolver('lcao', 'lcao')
eigensolver.initialize(self.gd, self.dtype, self.setups.nao, lcaoksl)
# XXX when density matrix is properly distributed, be sure to
# update the density here also
eigensolver.iterate(hamiltonian, lcaowfs)
# Transfer coefficients ...
for kpt, lcaokpt in zip(self.kpt_u, lcaowfs.kpt_u):
kpt.C_nM = lcaokpt.C_nM
# and get rid of potentially big arrays early:
del eigensolver, lcaowfs
self.timer.start('LCAO to grid')
for kpt in self.kpt_u:
kpt.psit_nG = self.gd.zeros(self.mynbands, self.dtype)
if extra_parameters.get('sic'):
kpt.W_nn = np.zeros((self.nbands, self.nbands),
dtype=self.dtype)
basis_functions.lcao_to_grid(kpt.C_nM,
kpt.psit_nG[:lcaobd.mynbands], kpt.q)
kpt.C_nM = None
self.timer.stop('LCAO to grid')
if self.mynbands > lcaobd.mynbands:
# Add extra states. If the number of atomic orbitals is
# less than the desired number of bands, then extra random
# wave functions are added.
self.random_wave_functions(lcaobd.mynbands)
self.timer.stop('LCAO initialization')
def initialize_wave_functions_from_basis_functions(self,
basis_functions,
density, hamiltonian,
spos_ac):
if self.initksl is None:
raise RuntimeError('use fewer bands or more basis functions')
self.timer.start('LCAO initialization')
lcaoksl, lcaobd = self.initksl, self.initksl.bd
lcaowfs = LCAOWaveFunctions(lcaoksl, self.gd, self.nvalence,
self.setups, lcaobd, self.dtype,
self.world, self.kd, self.kptband_comm,
nulltimer)
lcaowfs.basis_functions = basis_functions
lcaowfs.timer = self.timer
self.timer.start('Set positions (LCAO WFS)')
lcaowfs.set_positions(spos_ac)
self.timer.stop('Set positions (LCAO WFS)')
eigensolver = DirectLCAO()
eigensolver.initialize(self.gd, self.dtype, self.setups.nao, lcaoksl)
# XXX when density matrix is properly distributed, be sure to
# update the density here also
eigensolver.iterate(hamiltonian, lcaowfs)
# Transfer coefficients ...
for kpt, lcaokpt in zip(self.kpt_u, lcaowfs.kpt_u):
kpt.C_nM = lcaokpt.C_nM
# and get rid of potentially big arrays early:
del eigensolver, lcaowfs
self.timer.start('LCAO to grid')
self.initialize_from_lcao_coefficients(basis_functions,
lcaobd.mynbands)
self.timer.stop('LCAO to grid')
if self.bd.mynbands > lcaobd.mynbands:
# Add extra states. If the number of atomic orbitals is
# less than the desired number of bands, then extra random
# wave functions are added.
self.random_wave_functions(lcaobd.mynbands)
self.timer.stop('LCAO initialization')
def initialize_wave_functions_from_basis_functions(self, basis_functions,
density, hamiltonian,
spos_ac):
# if self.initksl is None:
# raise RuntimeError('use fewer bands or more basis functions')
self.timer.start('LCAO initialization')
lcaoksl, lcaobd = self.initksl, self.initksl.bd
lcaowfs = LCAOWaveFunctions(lcaoksl, self.gd, self.nvalence,
self.setups, lcaobd, self.dtype,
self.world, self.kd, self.kptband_comm,
nulltimer)
lcaowfs.basis_functions = basis_functions
lcaowfs.timer = self.timer
self.timer.start('Set positions (LCAO WFS)')
lcaowfs.set_positions(spos_ac, self.atom_partition)
self.timer.stop('Set positions (LCAO WFS)')
if self.collinear:
eigensolver = DirectLCAO()
else:
from gpaw.xc.noncollinear import NonCollinearLCAOEigensolver
eigensolver = NonCollinearLCAOEigensolver()
eigensolver.initialize(self.gd, self.dtype, self.setups.nao, lcaoksl)
# XXX when density matrix is properly distributed, be sure to
# update the density here also
eigensolver.iterate(hamiltonian, lcaowfs)
# Transfer coefficients ...
for kpt, lcaokpt in zip(self.kpt_u, lcaowfs.kpt_u):
kpt.C_nM = lcaokpt.C_nM
self.wfs_mover.initialize(lcaowfs)
# and get rid of potentially big arrays early:
del eigensolver, lcaowfs
with self.timer('LCAO to grid'):
self.initialize_from_lcao_coefficients(basis_functions)
if self.collinear and self.bd.mynbands > lcaobd.mynbands:
# Add extra states. If the number of atomic orbitals is
# less than the desired number of bands, then extra random
# wave functions are added.
self.random_wave_functions(lcaobd.mynbands)
# IMPORTANT: This intersperses random wavefunctions
# with those from LCAO depending on band parallelization.
# This is presumably okay as long as the FD/PW eigensolver
# is called again before using the wavefunctions/occupations.
#
# Indeed as of writing this, the initialization appears to
# call these things in the correct order, but there is no
# telling when this will break due to some unrelated change.
self.timer.stop('LCAO initialization')
return lcaobd.nbands
def initialize_wave_functions_from_basis_functions(self, basis_functions,
density, hamiltonian,
spos_ac):
if 0:
self.timer.start('Random wavefunction initialization')
for kpt in self.kpt_u:
kpt.psit_nG = self.gd.zeros(self.mynbands, self.dtype)
if extra_parameters.get('sic'):
kpt.W_nn = np.zeros((self.nbands, self.nbands),
dtype=self.dtype)
self.random_wave_functions(0)
self.timer.stop('Random wavefunction initialization')
return
self.timer.start('LCAO initialization')
lcaoksl, lcaobd = self.initksl, self.initksl.bd
lcaowfs = LCAOWaveFunctions(lcaoksl, self.gd, self.nvalence,
self.setups, lcaobd, self.dtype,
self.world, self.kd)
lcaowfs.basis_functions = basis_functions
lcaowfs.timer = self.timer
self.timer.start('Set positions (LCAO WFS)')
lcaowfs.set_positions(spos_ac)
self.timer.stop('Set positions (LCAO WFS)')
eigensolver = get_eigensolver('lcao', 'lcao')
eigensolver.initialize(self.gd, self.dtype, self.setups.nao, lcaoksl)
# XXX when density matrix is properly distributed, be sure to
# update the density here also
eigensolver.iterate(hamiltonian, lcaowfs)
# Transfer coefficients ...
for kpt, lcaokpt in zip(self.kpt_u, lcaowfs.kpt_u):
kpt.C_nM = lcaokpt.C_nM
# and get rid of potentially big arrays early:
del eigensolver, lcaowfs
self.timer.start('LCAO to grid')
for kpt in self.kpt_u:
kpt.psit_nG = self.gd.zeros(self.mynbands, self.dtype)
if extra_parameters.get('sic'):
kpt.W_nn = np.zeros((self.nbands, self.nbands),
dtype=self.dtype)
basis_functions.lcao_to_grid(kpt.C_nM,
kpt.psit_nG[:lcaobd.mynbands], kpt.q)
kpt.C_nM = None
self.timer.stop('LCAO to grid')
if self.mynbands > lcaobd.mynbands:
# Add extra states. If the number of atomic orbitals is
# less than the desired number of bands, then extra random
# wave functions are added.
self.random_wave_functions(lcaobd.mynbands)
self.timer.stop('LCAO initialization')
def set_positions(self, spos_ac):
LCAOWaveFunctions.set_positions(self, spos_ac)
for kpt in self.kpt_u:
kpt.C_nM = None
kpt.C_nsM = np.empty((self.bd.mynbands, 2, self.ksl.nao), complex)
def set_positions(self, spos_ac):
LCAOWaveFunctions.set_positions(self, spos_ac)
for kpt in self.kpt_u:
kpt.C_nM = None
kpt.C_nsM = np.empty((self.bd.mynbands, 2, self.ksl.nao), complex)
