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SumkDFT: transform in calc_dc

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Gernot J. Kraberger 2018-09-13 17:11:30 +02:00 committed by Hermann Schnait
parent 8130d6b9fc
commit f0b1599379
1 changed files with 20 additions and 15 deletions
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35
python/sumk_dft.py
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@ -36,9 +36,6 @@ from warnings import warn
from scipy import compress
from scipy.optimize import minimize
# TODO: check where the transformation in block_structure has to enter
# - DC
class SumkDFT(object):
"""This class provides a general SumK method for combining ab-initio code and pytriqs."""
@ -1526,21 +1523,22 @@ class SumkDFT(object):
dc_imp : gf_struct_sumk like
Double-counting self-energy term.
dc_energ : list of floats
Double-counting energy corrections for each correlated shell.
Double-counting energy corrections for each correlated shell.
"""
self.dc_imp = dc_imp
self.dc_energ = dc_energ
def calc_dc(self, dens_mat, orb=0, U_interact=None, J_hund=None, use_dc_formula=0, use_dc_value=None):
def calc_dc(self, dens_mat, orb=0, U_interact=None, J_hund=None,
use_dc_formula=0, use_dc_value=None, transform=True):
r"""
Calculates and sets the double counting corrections.
Calculate and set the double counting corrections.
If 'use_dc_value' is provided the double-counting term is uniformly initialized
with this constant and 'U_interact' and 'J_hund' are ignored.
If 'use_dc_value' is None the correction is evaluated according to
If 'use_dc_value' is None the correction is evaluated according to
one of the following formulae:
* use_dc_formula = 0: fully-localised limit (FLL)
@ -1558,19 +1556,21 @@ class SumkDFT(object):
Parameters
----------
dens_mat : gf_struct_solver like
Density matrix for the specified correlated shell.
Density matrix for the specified correlated shell.
orb : int, optional
Index of an inequivalent shell.
Index of an inequivalent shell.
U_interact : float, optional
Value of interaction parameter `U`.
Value of interaction parameter `U`.
J_hund : float, optional
Value of interaction parameter `J`.
Value of interaction parameter `J`.
use_dc_formula : int, optional
Type of double-counting correction (see description).
Type of double-counting correction (see description).
use_dc_value : float, optional
Value of the double-counting correction. If specified
`U_interact`, `J_hund` and `use_dc_formula` are ignored.
Value of the double-counting correction. If specified
`U_interact`, `J_hund` and `use_dc_formula` are ignored.
transform : bool
whether or not to use the transformation in block_structure
to transform the dc
"""
for icrsh in range(self.n_corr_shells):
@ -1651,6 +1651,11 @@ class SumkDFT(object):
mpi.report(
"DC for shell %(icrsh)i = %(use_dc_value)f" % locals())
mpi.report("DC energy = %s" % self.dc_energ[icrsh])
if transform:
for sp in spn:
T = self.block_structure.effective_transformation_sumk[icrsh][sp]
self.dc_imp[icrsh][sp] = numpy.dot(T.conjugate().transpose(),
numpy.dot(self.dc_imp[icrsh][sp], T))
def add_dc(self, iw_or_w="iw"):
r"""