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[feat] allow dc_imp to be a triqs Gf object (freq dependent)

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Alexander Hampel 2023-12-12 12:32:10 -05:00
parent c54f346ba3
commit 4951b15fa4
1 changed files with 14 additions and 11 deletions
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python/triqs_dft_tools/sumk_dft.py
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@ -1691,7 +1691,7 @@ class SumkDFT(object):
Value of interaction parameter `U`. Value of interaction parameter `U`.
J_hund : float, optional J_hund : float, optional
Value of interaction parameter `J`. Value of interaction parameter `J`.
use_dc_formula : int or string, optional use_dc_formula : int or string, optional
Type of double-counting correction (see description of `compute_DC_from_density` above). Type of double-counting correction (see description of `compute_DC_from_density` above).
There is an interface with the legacy implementation which allows for the old convention: There is an interface with the legacy implementation which allows for the old convention:
* 0 -> 'sFLL' spin dependent fully localized limit * 0 -> 'sFLL' spin dependent fully localized limit
@ -1734,9 +1734,9 @@ class SumkDFT(object):
if self.SP == 1 and self.SO == 1: if self.SP == 1 and self.SO == 1:
assert dim % 2 == 0 assert dim % 2 == 0
dim //= 2 dim //= 2
if use_dc_value is None: if use_dc_value is None:
#For legacy compatibility #For legacy compatibility
if use_dc_formula == 0: if use_dc_formula == 0:
mpi.report(f"Detected {use_dc_formula=}, changing to sFLL") mpi.report(f"Detected {use_dc_formula=}, changing to sFLL")
use_dc_formula = "sFLL" use_dc_formula = "sFLL"
@ -1746,7 +1746,7 @@ class SumkDFT(object):
if use_dc_formula == 2: if use_dc_formula == 2:
mpi.report(f"Detected {use_dc_formula=}, changing to sAMF") mpi.report(f"Detected {use_dc_formula=}, changing to sAMF")
use_dc_formula = "sAMF" use_dc_formula = "sAMF"
for sp in spn: for sp in spn:
DC_val, E_val = compute_DC_from_density(N_tot=Ncrtot,U=U_interact, J=J_hund, n_orbitals=dim, N_spin=Ncr[sp], method=use_dc_formula) DC_val, E_val = compute_DC_from_density(N_tot=Ncrtot,U=U_interact, J=J_hund, n_orbitals=dim, N_spin=Ncr[sp], method=use_dc_formula)
self.dc_imp[icrsh][sp] *= DC_val self.dc_imp[icrsh][sp] *= DC_val
@ -1790,8 +1790,11 @@ class SumkDFT(object):
for bname, gf in sigma_minus_dc[icrsh]: for bname, gf in sigma_minus_dc[icrsh]:
# Transform dc_imp to global coordinate system # Transform dc_imp to global coordinate system
if self.use_rotations: if self.use_rotations:
gf -= np.dot(self.rot_mat[icrsh], np.dot(self.dc_imp[icrsh][ # if dc_imp is an numpy array simple rotate by hand, otherwise assume it is a triqs Gf
bname], self.rot_mat[icrsh].conjugate().transpose())) if isinstance(self.dc_imp[icrsh][bname], np.ndarray):
gf -= np.dot(self.rot_mat[icrsh], np.dot(self.dc_imp[icrsh][bname], self.rot_mat[icrsh].conjugate().transpose()))
else:
gf -= self.rotloc(icrsh, self.dc_imp[icrsh][bname], direction='toGlobal')
else: else:
gf -= self.dc_imp[icrsh][bname] gf -= self.dc_imp[icrsh][bname]
@ -1955,11 +1958,11 @@ class SumkDFT(object):
Only relevant for real-frequency GF. Only relevant for real-frequency GF.
max_loops : int, optional max_loops : int, optional
Number of dichotomy loops maximally performed. Number of dichotomy loops maximally performed.
method : string, optional method : string, optional
Type of optimization used: Type of optimization used:
* dichotomy: usual bisection algorithm from the TRIQS library * dichotomy: usual bisection algorithm from the TRIQS library
* newton: newton method, faster convergence but more unstable * newton: newton method, faster convergence but more unstable
* brent: finds bounds and proceeds with hyperbolic brent method, a compromise between speed and ensuring convergence * brent: finds bounds and proceeds with hyperbolic brent method, a compromise between speed and ensuring convergence
beta : float, optional, default = broadening beta : float, optional, default = broadening
when using MeshReFreq this determines the temperature for the Fermi function when using MeshReFreq this determines the temperature for the Fermi function
@ -2055,7 +2058,7 @@ class SumkDFT(object):
""" """
Please check for typos or select one of the following: Please check for typos or select one of the following:
* dichotomy: usual bisection algorithm from the TRIQS library * dichotomy: usual bisection algorithm from the TRIQS library
* newton: newton method, fastest convergence but more unstable * newton: newton method, fastest convergence but more unstable
* brent: finds bounds and proceeds with hyperbolic brent method, a compromise between speed and ensuring convergence * brent: finds bounds and proceeds with hyperbolic brent method, a compromise between speed and ensuring convergence
""" """
) )
@ -2082,8 +2085,8 @@ class SumkDFT(object):
DFT code to write the density correction for. Options: DFT code to write the density correction for. Options:
'vasp', 'wien2k', 'elk' or 'qe'. Needs to be set for 'qe' 'vasp', 'wien2k', 'elk' or 'qe'. Needs to be set for 'qe'
spinave : logical spinave : logical
Elk specific and for magnetic calculations in DMFT only. Elk specific and for magnetic calculations in DMFT only.
It averages the spin to keep the DFT part non-magnetic. It averages the spin to keep the DFT part non-magnetic.
kpts_to_write : iterable of int kpts_to_write : iterable of int
Indices of k points that are written to file. If None (default), Indices of k points that are written to file. If None (default),
all k points are written. Only implemented for dm_type 'vasp' all k points are written. Only implemented for dm_type 'vasp'