LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 20:34:38 +01:00
Code Issues Releases Wiki Activity

fix: read_input_from_hdf error check was not working

Browse Source
This commit is contained in:
Alexander Hampel 2023-03-23 17:40:13 -04:00
parent 701bf8b84b
commit d5cabfe54e
1 changed files with 30 additions and 23 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

49
python/triqs_dft_tools/sumk_dft_tools.py
View File

@ -343,10 +343,11 @@ class SumkDFTTools(SumkDFT):
things_to_read = ['n_parproj', 'proj_mat_all', things_to_read = ['n_parproj', 'proj_mat_all',
'rot_mat_all', 'rot_mat_all_time_inv'] 'rot_mat_all', 'rot_mat_all_time_inv']
value_read = self.read_input_from_hdf( subgroup_present, values_not_read = self.read_input_from_hdf(
subgrp=self.parproj_data, things_to_read=things_to_read) subgrp=self.parproj_data, things_to_read=things_to_read)
if not value_read: if len(values_not_read) > 0 and mpi.is_master_node:
return value_read raise ValueError(
'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
if self.symm_op: if self.symm_op:
self.symmpar = Symmetry(self.hdf_file, subgroup=self.symmpar_data) self.symmpar = Symmetry(self.hdf_file, subgroup=self.symmpar_data)
@ -492,15 +493,17 @@ class SumkDFTTools(SumkDFT):
if (pdos): if (pdos):
things_to_read = ['maxlm', 'bc'] things_to_read = ['maxlm', 'bc']
value_read = self.read_input_from_hdf( subgroup_present, values_not_read = self.read_input_from_hdf(
subgrp=self.bc_data, things_to_read=things_to_read) subgrp=self.bc_data, things_to_read=things_to_read)
if not value_read: if len(values_not_read) > 0 and mpi.is_master_node:
return value_read raise ValueError(
'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
things_to_read = ['n_atoms'] things_to_read = ['n_atoms']
value_read = self.read_input_from_hdf( subgroup_present, values_not_read = self.read_input_from_hdf(
subgrp=self.symmcorr_data, things_to_read=things_to_read) subgrp=self.symmcorr_data, things_to_read=things_to_read)
if not value_read: if len(values_not_read) > 0 and mpi.is_master_node:
return value_read raise ValueError(
'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
if (mesh is None) and (not with_Sigma): if (mesh is None) and (not with_Sigma):
raise ValueError("lattice_gf: Give the mesh=(om_min,om_max,n_points) for the lattice GfReFreq.") raise ValueError("lattice_gf: Give the mesh=(om_min,om_max,n_points) for the lattice GfReFreq.")
@ -662,10 +665,11 @@ class SumkDFTTools(SumkDFT):
#read in the energy contour energies and projectors #read in the energy contour energies and projectors
things_to_read = ['n_k','bmat','symlat','n_symm','vkl', things_to_read = ['n_k','bmat','symlat','n_symm','vkl',
'n_orbitals', 'proj_mat', 'hopping'] 'n_orbitals', 'proj_mat', 'hopping']
value_read = self.read_input_from_hdf( subgroup_present, values_not_read = self.read_input_from_hdf(
subgrp=self.fs_data, things_to_read=things_to_read) subgrp=self.fs_data, things_to_read=things_to_read)
if not value_read: if len(values_not_read) > 0 and mpi.is_master_node:
return value_read raise ValueError(
'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
if with_Sigma is True: if with_Sigma is True:
om_mesh = [x.real for x in self.Sigma_imp_w[0].mesh] om_mesh = [x.real for x in self.Sigma_imp_w[0].mesh]
@ -840,16 +844,18 @@ class SumkDFTTools(SumkDFT):
self, "Sigma_imp_w"), "spaghettis: Set Sigma_imp_w first." self, "Sigma_imp_w"), "spaghettis: Set Sigma_imp_w first."
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( subgroup_present, values_not_read = self.read_input_from_hdf(
subgrp=self.bands_data, things_to_read=things_to_read) subgrp=self.bands_data, things_to_read=things_to_read)
if not value_read: if len(values_not_read) > 0 and mpi.is_master_node:
return value_read raise ValueError(
'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
if ishell is not None: if ishell is not None:
things_to_read = ['rot_mat_all', 'rot_mat_all_time_inv'] things_to_read = ['rot_mat_all', 'rot_mat_all_time_inv']
value_read = self.read_input_from_hdf( subgroup_present, values_not_read = self.read_input_from_hdf(
subgrp=self.parproj_data, things_to_read=things_to_read) subgrp=self.parproj_data, things_to_read=things_to_read)
if not value_read: if len(values_not_read) > 0 and mpi.is_master_node:
return value_read raise ValueError(
'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
if mu is None: if mu is None:
mu = self.chemical_potential mu = self.chemical_potential
@ -980,10 +986,11 @@ class SumkDFTTools(SumkDFT):
things_to_read = ['dens_mat_below', 'n_parproj', things_to_read = ['dens_mat_below', 'n_parproj',
'proj_mat_all', 'rot_mat_all', 'rot_mat_all_time_inv'] 'proj_mat_all', 'rot_mat_all', 'rot_mat_all_time_inv']
value_read = self.read_input_from_hdf( subgroup_present, values_not_read = self.read_input_from_hdf(
subgrp=self.parproj_data, things_to_read=things_to_read) subgrp=self.parproj_data, things_to_read=things_to_read)
if not value_read: if len(values_not_read) > 0 and mpi.is_master_node:
return value_read raise ValueError(
'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
if self.symm_op: if self.symm_op:
self.symmpar = Symmetry(self.hdf_file, subgroup=self.symmpar_data) self.symmpar = Symmetry(self.hdf_file, subgroup=self.symmpar_data)