mirror of
https://github.com/triqs/dft_tools
synced 2024-09-16 17:35:31 +02:00
update docstrings and give warning in lattice_gf if with Sigma and mesh is given
This commit is contained in:
parent
fc893a0f48
commit
5c8071a6ac
@ -57,6 +57,11 @@ class SumkDFT(object):
|
|||||||
The value of magnetic field to add to the DFT Hamiltonian.
|
The value of magnetic field to add to the DFT Hamiltonian.
|
||||||
The contribution -h_field*sigma is added to diagonal elements of the 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.
|
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
|
use_dft_blocks : boolean, optional
|
||||||
If True, the local Green's function matrix for each spin is divided into smaller blocks
|
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.
|
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
|
mu : real, optional
|
||||||
Chemical potential for which the Green's function is to be calculated.
|
Chemical potential for which the Green's function is to be calculated.
|
||||||
If not provided, self.chemical_potential is used for mu.
|
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
|
broadening : real, optional
|
||||||
Imaginary shift for the axis along which the real-axis GF is calculated.
|
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'.
|
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]
|
sigma_minus_dc = [s.copy() for s in Sigma_imp]
|
||||||
if with_dc:
|
if with_dc:
|
||||||
sigma_minus_dc = self.add_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
|
mesh = Sigma_imp[0].mesh
|
||||||
if isinstance(mesh, MeshReFreq) and broadening > 0 and mpi.is_master_node():
|
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))
|
warn('lattice_gf called with Sigma and broadening > 0 (broadening = {}). You might want to explicitly set the broadening to 0.'.format(broadening))
|
||||||
|
@ -950,8 +950,6 @@ class SumkDFTTools(SumkDFT):
|
|||||||
|
|
||||||
with_Sigma : boolean, optional
|
with_Sigma : boolean, optional
|
||||||
If True, the self energy is used for the calculation. If false, partial charges are calculated without self-energy correction.
|
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
|
mu : double, optional
|
||||||
Chemical potential, overrides the one stored in the hdf5 archive.
|
Chemical potential, overrides the one stored in the hdf5 archive.
|
||||||
with_dc : boolean, optional
|
with_dc : boolean, optional
|
||||||
|
Loading…
Reference in New Issue
Block a user