LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-31 16:45:49 +01:00
Code Issues Releases Wiki Activity

small fix to read_inp_from_h5 function of Sumk

Browse Source 
split things_to_read into req and optional properties. Only throw error
show warning if req parameters are missing.
This commit is contained in:
Alexander Hampel 2020-07-31 11:52:42 +02:00
parent 491bf30795
commit a158fec7eb
1 changed files with 23 additions and 18 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

41
python/triqs_dft_tools/sumk_dft.py
View File

@ -97,15 +97,20 @@ class SumkDFT(object):
self.block_structure = BlockStructure()
# Read input from HDF:
things_to_read = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
req_things_to_read = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'proj_mat_csc', 'bz_weights', 'hopping',
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr','proj_or_hk','kpts_cart']
self.subgroup_present, self.value_read = self.read_input_from_hdf(
subgrp=self.dft_data, things_to_read=things_to_read)
# if self.proj_or_hk == 'hk':
# self.subgroup_present, self.value_read = self.read_input_from_hdf(
# subgrp=self.dft_data, things_to_read=['proj_mat_csc'])
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
self.subgroup_present, self.values_not_read = self.read_input_from_hdf(
subgrp=self.dft_data, things_to_read=req_things_to_read)
# test if all required properties have been found
if len(self.values_not_read) > 0 and mpi.is_master_node:
raise ValueError('ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:',self.values_not_read)
# optional properties to load
optional_things_to_read = ['proj_mat_csc', 'proj_or_hk', 'kpts_cart']
subgroup_present, self.optional_values_not_read = self.read_input_from_hdf(subgrp=self.dft_data, things_to_read=optional_things_to_read)
if self.symm_op:
self.symmcorr = Symmetry(hdf_file, subgroup=self.symmcorr_data)
@ -167,7 +172,7 @@ class SumkDFT(object):
self.min_band_energy = None
self.max_band_energy = None
################
# hdf5 FUNCTIONS
################
@ -187,12 +192,12 @@ class SumkDFT(object):
-------
subgroup_present : boolean
Is the subgrp is present in hdf5 file?
value_read : boolean
Did the reading of requested datasets succeed?
values_not_read : list of strings
List of things that could not be read
"""
value_read = True
values_not_read = []
# initialise variables on all nodes to ensure mpi broadcast works at
# the end
for it in things_to_read:
@ -208,21 +213,21 @@ class SumkDFT(object):
if it in ar[subgrp]:
setattr(self, it, ar[subgrp][it])
else:
mpi.report("Loading %s failed!" % it)
value_read = False
values_not_read.append(it)
else:
if (len(things_to_read) != 0):
mpi.report(
"Loading failed: No %s subgroup in hdf5!" % subgrp)
subgroup_present = False
value_read = False
values_not_read = things_to_read
# now do the broadcasting:
for it in things_to_read:
setattr(self, it, mpi.bcast(getattr(self, it)))
subgroup_present = mpi.bcast(subgroup_present)
value_read = mpi.bcast(value_read)
values_not_read = mpi.bcast(values_not_read)
return subgroup_present, value_read
return subgroup_present, values_not_read
def save(self, things_to_save, subgrp='user_data'):
r"""
@ -650,7 +655,7 @@ class SumkDFT(object):
Sigma_mesh = numpy.array([i for i in gf.mesh.values()])
if Sigma_mesh[0] > (self.min_band_energy - self.chemical_potential) or Sigma_mesh[-1] < (self.max_band_energy - self.chemical_potential):
warn('The given Sigma is on a mesh which does not cover the band energy range. The Sigma MeshReFreq runs from %f to %f, while the band energy (minus the chemical potential) runs from %f to %f'%(Sigma_mesh[0], Sigma_mesh[-1], self.min_band_energy, self.max_band_energy))
def transform_to_sumk_blocks(self, Sigma_imp, Sigma_out=None):
r""" transform Sigma from solver to sumk space