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fix obsolote iw_or_w param in calc_mu

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Alexander Hampel 2022-07-04 16:50:52 -04:00
parent ec36d9418f
commit 143fde4b2c
1 changed files with 8 additions and 19 deletions
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27
python/triqs_dft_tools/sumk_dft.py
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@ -580,10 +580,10 @@ class SumkDFT(object):
for isp in range(self.n_spin_blocks[self.SO])]
block_ind_list = [block for block, inner in gf_struct]
if isinstance(mesh, MeshImFreq):
glist = lambda: [GfImFreq(indices=inner, mesh=mesh)
glist = lambda: [Gf(indices=inner, mesh=mesh)
for block, inner in gf_struct]
else:
glist = lambda: [GfReFreq(indices=inner, mesh=mesh)
glist = lambda: [Gf(indices=inner, mesh=mesh)
for block, inner in gf_struct]
G_latt = BlockGf(name_list=block_ind_list,
block_list=glist(), make_copies=False)
@ -647,7 +647,7 @@ class SumkDFT(object):
SK_Sigma_imp = self.Sigma_imp
elif isinstance(self.mesh, MeshReFreq) and all(isinstance(gf, Gf) and isinstance(gf.mesh, MeshReFreq) and gf.mesh == self.mesh for bname, gf in Sigma_imp[0]):
# Real frequency Sigma:
self.Sigma_imp = [self.block_structure.create_gf(ish=icrsh, mesh=Sigma_imp[icrsh].mesh, gf_function=GfReFreq, space='sumk')
self.Sigma_imp = [self.block_structure.create_gf(ish=icrsh, mesh=Sigma_imp[icrsh].mesh, gf_function=Gf, space='sumk')
for icrsh in range(self.n_corr_shells)]
SK_Sigma_imp = self.Sigma_imp
@ -761,13 +761,13 @@ class SumkDFT(object):
G_loc = [self.Sigma_imp[icrsh].copy() for icrsh in range(
self.n_corr_shells)] # this list will be returned
beta = G_loc[0].mesh.beta
G_loc_inequiv = [BlockGf(name_block_generator=[(block, GfImFreq(target_shape=(block_dim, block_dim), mesh=G_loc[0].mesh)) for block, block_dim in self.gf_struct_solver[ish].items()],
G_loc_inequiv = [BlockGf(name_block_generator=[(block, Gf(target_shape=(block_dim, block_dim), mesh=G_loc[0].mesh)) for block, block_dim in self.gf_struct_solver[ish].items()],
make_copies=False) for ish in range(self.n_inequiv_shells)]
else:
G_loc = [self.Sigma_imp[icrsh].copy() for icrsh in range(
self.n_corr_shells)] # this list will be returned
mesh = G_loc[0].mesh
G_loc_inequiv = [BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=mesh)) for block, block_dim in self.gf_struct_solver[ish].items()],
G_loc_inequiv = [BlockGf(name_block_generator=[(block, Gf(target_shape=(block_dim, block_dim), mesh=mesh)) for block, block_dim in self.gf_struct_solver[ish].items()],
make_copies=False) for ish in range(self.n_inequiv_shells)]
for icrsh in range(self.n_corr_shells):
@ -1796,10 +1796,6 @@ class SumkDFT(object):
Parameters
----------
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
Returns
-------
@ -1906,9 +1902,6 @@ class SumkDFT(object):
----------
mu : float, optional
Input chemical potential. If not specified, `self.chemical_potential` is used instead.
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
with_Sigma : boolean, optional
If `True` the full interacing GF is evaluated, otherwise the self-energy is not
included and the charge would correspond to a non-interacting system.
@ -1954,7 +1947,7 @@ class SumkDFT(object):
"""
self.chemical_potential = mu
def calc_mu(self, precision=0.01, iw_or_w='iw', broadening=None, delta=0.5, max_loops=100):
def calc_mu(self, precision=0.01, broadening=None, delta=0.5, max_loops=100):
r"""
Searches for the chemical potential that gives the DFT total charge.
A simple bisection method is used.
@ -1963,9 +1956,6 @@ class SumkDFT(object):
----------
precision : float, optional
A desired precision of the resulting total charge.
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
broadening : float, 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'.
@ -1980,8 +1970,7 @@ class SumkDFT(object):
within specified precision.
"""
F = lambda mu: self.total_density(
mu=mu, iw_or_w=iw_or_w, broadening=broadening).real
def F(mu): return self.total_density(mu=mu, broadening=broadening).real
density = self.density_required - self.charge_below
self.chemical_potential = dichotomy.dichotomy(function=F,
@ -2072,7 +2061,7 @@ class SumkDFT(object):
ikarray = np.arange(self.n_k)
for ik in mpi.slice_array(ikarray):
G_latt_iw = self.lattice_gf(
ik=ik, mu=self.chemical_potential, iw_or_w="iw")
ik=ik, mu=self.chemical_potential)
if dm_type == 'vasp' and self.proj_or_hk == 'hk':
# rotate the Green function into the DFT band basis
for bname, gf in G_latt_iw: