LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2025-01-03 10:05:49 +01:00
Code Issues Releases Wiki Activity

update docstrings and give warning in lattice_gf if with Sigma and mesh is given

Browse Source
This commit is contained in:
Jonathan Karp 2021-10-04 12:58:44 -04:00 committed by Alexander Hampel
parent fc893a0f48
commit 5c8071a6ac
2 changed files with 7 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
python/triqs_dft_tools/sumk_dft.py
View File

@ -57,6 +57,11 @@ class SumkDFT(object):
The value of magnetic field to add to the DFT Hamiltonian.
The contribution -h_field*sigma is added to diagonal elements of the Hamiltonian.
It cannot be used with the spin-orbit coupling on; namely h_field is set to 0 if self.SO=True.
mesh: MeshImFreq or MeshImFreq, optional. Frequency mesh of Sigma.
beta : real, optional
Inverse temperature. Used to construct imaginary frequency if mesh is not given.
n_iw : integer, optional
Number of Matsubara frequencies. Used to construct imaginary frequency if mesh is not given.
use_dft_blocks : boolean, optional
If True, the local Green's function matrix for each spin is divided into smaller blocks
with the block structure determined from the DFT density matrix of the corresponding correlated shell.
@ -486,13 +491,6 @@ class SumkDFT(object):
mu : real, optional
Chemical potential for which the Green's function is to be calculated.
If not provided, self.chemical_potential is used for mu.
iw_or_w : string, optional
- `iw_or_w` = 'iw' for a imaginary-frequency self-energy
- `iw_or_w` = 'w' for a real-frequency self-energy
beta : real, optional
Inverse temperature.
broadening : real, optional
Imaginary shift for the axis along which the real-axis GF is calculated.
If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
@ -543,6 +541,8 @@ class SumkDFT(object):
sigma_minus_dc = [s.copy() for s in Sigma_imp]
if with_dc:
sigma_minus_dc = self.add_dc()
if not mesh is None:
warn('lattice_gf called with Sigma and given mesh. Mesh will be taken from Sigma.')
mesh = Sigma_imp[0].mesh
if isinstance(mesh, MeshReFreq) and broadening > 0 and mpi.is_master_node():
warn('lattice_gf called with Sigma and broadening > 0 (broadening = {}). You might want to explicitly set the broadening to 0.'.format(broadening))

2
python/triqs_dft_tools/sumk_dft_tools.py
View File

@ -950,8 +950,6 @@ class SumkDFTTools(SumkDFT):
with_Sigma : boolean, optional
If True, the self energy is used for the calculation. If false, partial charges are calculated without self-energy correction.
beta : double, optional
In case the self-energy correction is not used, the inverse temperature where the calculation should be done has to be given here.
mu : double, optional
Chemical potential, overrides the one stored in the hdf5 archive.
with_dc : boolean, optional