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small fix to read_inp_from_h5 function of Sumk

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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
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41
python/triqs_dft_tools/sumk_dft.py
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@ -97,15 +97,20 @@ class SumkDFT(object):
self.block_structure = BlockStructure() self.block_structure = BlockStructure()
# Read input from HDF: # 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', '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', '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','proj_or_hk','kpts_cart'] 'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
self.subgroup_present, self.value_read = self.read_input_from_hdf( self.subgroup_present, self.values_not_read = self.read_input_from_hdf(
subgrp=self.dft_data, things_to_read=things_to_read) subgrp=self.dft_data, things_to_read=req_things_to_read)
# if self.proj_or_hk == 'hk': # test if all required properties have been found
# self.subgroup_present, self.value_read = self.read_input_from_hdf( if len(self.values_not_read) > 0 and mpi.is_master_node:
# subgrp=self.dft_data, things_to_read=['proj_mat_csc']) 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: if self.symm_op:
self.symmcorr = Symmetry(hdf_file, subgroup=self.symmcorr_data) self.symmcorr = Symmetry(hdf_file, subgroup=self.symmcorr_data)
@ -167,7 +172,7 @@ class SumkDFT(object):
self.min_band_energy = None self.min_band_energy = None
self.max_band_energy = None self.max_band_energy = None
################ ################
# hdf5 FUNCTIONS # hdf5 FUNCTIONS
################ ################
@ -187,12 +192,12 @@ class SumkDFT(object):
------- -------
subgroup_present : boolean subgroup_present : boolean
Is the subgrp is present in hdf5 file? Is the subgrp is present in hdf5 file?
value_read : boolean values_not_read : list of strings
Did the reading of requested datasets succeed? 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 # initialise variables on all nodes to ensure mpi broadcast works at
# the end # the end
for it in things_to_read: for it in things_to_read:
@ -208,21 +213,21 @@ class SumkDFT(object):
if it in ar[subgrp]: if it in ar[subgrp]:
setattr(self, it, ar[subgrp][it]) setattr(self, it, ar[subgrp][it])
else: else:
mpi.report("Loading %s failed!" % it) values_not_read.append(it)
value_read = False
else: else:
if (len(things_to_read) != 0): if (len(things_to_read) != 0):
mpi.report( mpi.report(
"Loading failed: No %s subgroup in hdf5!" % subgrp) "Loading failed: No %s subgroup in hdf5!" % subgrp)
subgroup_present = False subgroup_present = False
value_read = False values_not_read = things_to_read
# now do the broadcasting: # now do the broadcasting:
for it in things_to_read: for it in things_to_read:
setattr(self, it, mpi.bcast(getattr(self, it))) setattr(self, it, mpi.bcast(getattr(self, it)))
subgroup_present = mpi.bcast(subgroup_present) 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'): def save(self, things_to_save, subgrp='user_data'):
r""" r"""
@ -650,7 +655,7 @@ class SumkDFT(object):
Sigma_mesh = numpy.array([i for i in gf.mesh.values()]) 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): 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)) 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): def transform_to_sumk_blocks(self, Sigma_imp, Sigma_out=None):
r""" transform Sigma from solver to sumk space r""" transform Sigma from solver to sumk space