def calculate_dP_aqvMi(self, wfs):
"""Overlap between LCAO basis functions and gradient of projectors.
Only the gradient wrt the atomic positions in the reference cell is
computed.
"""
nao = wfs.setups.nao
nq = len(wfs.ibzk_qc)
atoms = [self.atoms[i] for i in self.indices]
# Derivatives in reference cell
dP_aqvMi = {}
for atom, setup in zip(atoms, wfs.setups):
a = atom.index
dP_aqvMi[a] = np.zeros((nq, 3, nao, setup.ni), wfs.dtype)
# Calculate overlap between basis function and gradient of projectors
# NOTE: the derivative is calculated wrt the atomic position and not
# the real-space coordinate
calc = TwoCenterIntegralCalculator(wfs.ibzk_qc, derivative=True)
expansions = ManySiteDictionaryWrapper(wfs.tci.P_expansions, dP_aqvMi)
calc.calculate(wfs.tci.atompairs, [expansions], [dP_aqvMi])
# Extract derivatives in the reference unit cell
# dP_aqvMi = {}
# for atom in self.atoms:
# dP_aqvMi[atom.index] = dPall_aqvMi[atom.index]
return dP_aqvMi
def calculate_dP_aqvMi(self, wfs):
"""Overlap between LCAO basis functions and gradient of projectors.
Only the gradient wrt the atomic positions in the reference cell is
computed.
"""
nao = wfs.setups.nao
nq = len(wfs.ibzk_qc)
atoms = [self.atoms[i] for i in self.indices]
# Derivatives in reference cell
dP_aqvMi = {}
for atom, setup in zip(atoms, wfs.setups):
a = atom.index
dP_aqvMi[a] = np.zeros((nq, 3, nao, setup.ni), wfs.dtype)
# Calculate overlap between basis function and gradient of projectors
# NOTE: the derivative is calculated wrt the atomic position and not
# the real-space coordinate
calc = TwoCenterIntegralCalculator(wfs.ibzk_qc, derivative=True)
expansions = ManySiteDictionaryWrapper(wfs.tci.P_expansions, dP_aqvMi)
calc.calculate(wfs.tci.atompairs, [expansions], [dP_aqvMi])
# Extract derivatives in the reference unit cell
# dP_aqvMi = {}
# for atom in self.atoms:
# dP_aqvMi[atom.index] = dPall_aqvMi[atom.index]
return dP_aqvMi
def get_tci_dP_aMix(spos_ac, wfs, q, *args, **kwargs):
# container for spline expansions of basis function-projector pairs
# (note to self: remember to conjugate/negate because of that)
from gpaw.lcao.overlap import ManySiteDictionaryWrapper,\
TwoCenterIntegralCalculator, NewTwoCenterIntegrals
if not isinstance(wfs.tci, NewTwoCenterIntegrals):
raise RuntimeError('Please remember --gpaw=usenewtci=True')
dP_aqxMi = {}
nao = wfs.setups.nao
nq = len(wfs.ibzk_qc)
for a, setup in enumerate(wfs.setups):
dP_aqxMi[a] = np.zeros((nq, 3, nao, setup.ni), wfs.dtype)
calc = TwoCenterIntegralCalculator(wfs.ibzk_qc, derivative=True)
expansions = ManySiteDictionaryWrapper(wfs.tci.P_expansions, dP_aqxMi)
calc.calculate(wfs.tci.atompairs, [expansions], [dP_aqxMi])
dP_aMix = {}
for a in dP_aqxMi:
dP_aMix[a] = dP_aqxMi[a].transpose(0, 2, 3, 1).copy()[q] # XXX q
return dP_aMix
def get_tci_dP_aMix(spos_ac, wfs, q, *args, **kwargs):
# container for spline expansions of basis function-projector pairs
# (note to self: remember to conjugate/negate because of that)
from gpaw.lcao.overlap import ManySiteDictionaryWrapper,\
TwoCenterIntegralCalculator, NewTwoCenterIntegrals
if not isinstance(wfs.tci, NewTwoCenterIntegrals):
raise RuntimeError('Please remember --gpaw=usenewtci=True')
dP_aqxMi = {}
nao = wfs.setups.nao
nq = len(wfs.ibzk_qc)
for a, setup in enumerate(wfs.setups):
dP_aqxMi[a] = np.zeros((nq, 3, nao, setup.ni), wfs.dtype)
calc = TwoCenterIntegralCalculator(wfs.ibzk_qc, derivative=True)
expansions = ManySiteDictionaryWrapper(wfs.tci.P_expansions, dP_aqxMi)
calc.calculate(wfs.tci.atompairs, [expansions], [dP_aqxMi])
dP_aMix = {}
for a in dP_aqxMi:
dP_aMix[a] = dP_aqxMi[a].transpose(0, 2, 3, 1).copy()[q] # XXX q
return dP_aMix
