def comp_veff(self, vext, comega=1j * 0.0):
from scipy.sparse.linalg import gmres, lgmres as gmres_alias, LinearOperator
""" This computes an effective field (scalar potential) given the external scalar potential """
assert len(vext) == len(
self.moms0), "%r, %r " % (len(vext), len(self.moms0))
self.comega_current = comega
veff_op = LinearOperator((self.nprod, self.nprod),
matvec=self.vext2veff_matvec,
dtype=self.dtypeComplex)
resgm = gmres_alias(veff_op,
np.require(vext,
dtype=self.dtypeComplex,
requirements='C'),
tol=self.tddft_iter_tol)
return resgm
def seff(self, sext, comega=1j*0.0):
""" This computes an effective two point field (scalar non-local potential) given an external two point field.
L = L0 (1 - K L0)^-1
We want therefore an effective X_eff for a given X_ext
X_eff = (1 - K L0)^-1 X_ext or we need to solve linear equation
(1 - K L0) X_eff = X_ext
The operator (1 - K L0) is named self.sext2seff_matvec """
from scipy.sparse.linalg import gmres, lgmres as gmres_alias, LinearOperator
assert sext.size==(self.norbs2), "%r,%r"%(sext.size,self.norbs2)
self.comega_current = comega
op = LinearOperator((self.norbs2,self.norbs2), matvec=self.sext2seff_matvec, dtype=self.dtypeComplex)
sext_shape = np.require(sext.reshape(self.norbs2), dtype=self.dtypeComplex, requirements='C')
resgm,info = gmres_alias(op, sext_shape, tol=self.tddft_iter_tol)
return (resgm.reshape([self.norbs,self.norbs]),info)