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fix spaghettis function and update test

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This commit is contained in:
Alexander Hampel 2021-12-15 09:01:10 -05:00
parent bb4682fafa
commit a36f2fdc61
3 changed files with 20 additions and 23 deletions
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4
python/triqs_dft_tools/sumk_dft.py
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@ -621,12 +621,12 @@ class SumkDFT(object):
assert len(Sigma_imp) == self.n_corr_shells,\ assert len(Sigma_imp) == self.n_corr_shells,\
"put_Sigma: give exactly one Sigma for each corr. shell!" "put_Sigma: give exactly one Sigma for each corr. shell!"
if isinstance(self.mesh, MeshImFreq) and all(isinstance(gf, Gf) and gf.mesh == self.mesh for bname, gf in Sigma_imp[0]): if isinstance(self.mesh, MeshImFreq) and all(isinstance(gf.mesh, MeshImFreq) and isinstance(gf, Gf) and gf.mesh == self.mesh for bname, gf in Sigma_imp[0]):
# Imaginary frequency Sigma: # Imaginary frequency Sigma:
self.Sigma_imp = [self.block_structure.create_gf(ish=icrsh, mesh=Sigma_imp[icrsh].mesh, space='sumk') self.Sigma_imp = [self.block_structure.create_gf(ish=icrsh, mesh=Sigma_imp[icrsh].mesh, space='sumk')
for icrsh in range(self.n_corr_shells)] for icrsh in range(self.n_corr_shells)]
SK_Sigma_imp = self.Sigma_imp SK_Sigma_imp = self.Sigma_imp
elif isinstance(self.mesh, MeshReFreq) and all(isinstance(gf, Gf) and gf.mesh == self.mesh for bname, gf in Sigma_imp[0]): 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: # 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=GfReFreq, space='sumk')
for icrsh in range(self.n_corr_shells)] for icrsh in range(self.n_corr_shells)]

9
python/triqs_dft_tools/sumk_dft_tools.py
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@ -822,8 +822,9 @@ class SumkDFTTools(SumkDFT):
Data as it is also written to the files. Data as it is also written to the files.
""" """
assert hasattr( # check if ReFreqMesh is given
self, "Sigma_imp_w"), "spaghettis: Set Sigma_imp_w first." assert isinstance(self.mesh, MeshReFreq)
things_to_read = ['n_k', 'n_orbitals', 'proj_mat', things_to_read = ['n_k', 'n_orbitals', 'proj_mat',
'hopping', 'n_parproj', 'proj_mat_all'] 'hopping', 'n_parproj', 'proj_mat_all']
value_read = self.read_input_from_hdf( value_read = self.read_input_from_hdf(
@ -840,7 +841,7 @@ class SumkDFTTools(SumkDFT):
if mu is None: if mu is None:
mu = self.chemical_potential mu = self.chemical_potential
spn = self.spin_block_names[self.SO] spn = self.spin_block_names[self.SO]
mesh = [x.real for x in self.mesh] mesh = numpy.array([x.value for x in self.mesh])
n_om = len(mesh) n_om = len(mesh)
if plot_range is None: if plot_range is None:
@ -858,7 +859,7 @@ class SumkDFTTools(SumkDFT):
Akw = {sp: numpy.zeros( Akw = {sp: numpy.zeros(
[self.shells[ishell]['dim'], self.n_k, n_om], numpy.float_) for sp in spn} [self.shells[ishell]['dim'], self.n_k, n_om], numpy.float_) for sp in spn}
if not ishell is None: if ishell is not None:
gf_struct_parproj = [ gf_struct_parproj = [
(sp, self.shells[ishell]['dim']) for sp in spn] (sp, self.shells[ishell]['dim']) for sp in spn]
G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp_w[0].mesh)) G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp_w[0].mesh))

18
test/python/srvo3_spectral.py
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@ -2,19 +2,15 @@ from triqs_dft_tools.sumk_dft_tools import *
from triqs.utility.h5diff import h5diff from triqs.utility.h5diff import h5diff
from h5 import HDFArchive from h5 import HDFArchive
beta = 40 with HDFArchive('SrVO3_Sigma.h5', 'r') as ar:
SK = SumkDFTTools(hdf_file='SrVO3_spectral.h5', use_dft_blocks=True)
if mpi.is_master_node():
with HDFArchive('SrVO3_Sigma.h5', 'a') as ar:
Sigma = ar['dmft_transp_input']['Sigma_w'] Sigma = ar['dmft_transp_input']['Sigma_w']
SK.chemical_potential = ar['dmft_transp_input']['chemical_potential'] chemical_potential = ar['dmft_transp_input']['chemical_potential']
SK.dc_imp = ar['dmft_transp_input']['dc_imp'] dc_imp = ar['dmft_transp_input']['dc_imp']
Sigma = mpi.bcast(Sigma) SK = SumkDFTTools(hdf_file='SrVO3_spectral.h5', use_dft_blocks=True, mesh = Sigma.mesh)
SK.chemical_potential = mpi.bcast(SK.chemical_potential)
SK.dc_imp = mpi.bcast(SK.dc_imp) SK.chemical_potential = chemical_potential
SK.dc_imp = dc_imp
SK.set_Sigma([Sigma]) SK.set_Sigma([Sigma])
dos_wannier = SK.dos_wannier_basis(broadening=0.01, with_Sigma=True, with_dc=True, save_to_file=False) dos_wannier = SK.dos_wannier_basis(broadening=0.01, with_Sigma=True, with_dc=True, save_to_file=False)