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fix: add backward compatibility layer for dft_code flag
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@ -26,6 +26,7 @@ calculation. The default name of this group is `dft_input`. Its contents are
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Name Type Meaning
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Name Type Meaning
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================= ====================================================================== =====================================================================================
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================= ====================================================================== =====================================================================================
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energy_unit numpy.float Unit of energy used for the calculation.
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energy_unit numpy.float Unit of energy used for the calculation.
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dft_code string DFT code used to generate input data.
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n_k numpy.int Number of k-points used for the BZ integration.
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n_k numpy.int Number of k-points used for the BZ integration.
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k_dep_projection numpy.int 1 if the dimension of the projection operators depend on the k-point,
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k_dep_projection numpy.int 1 if the dimension of the projection operators depend on the k-point,
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0 otherwise.
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0 otherwise.
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@ -126,18 +126,24 @@ class SumkDFT(object):
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req_things_to_read = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
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req_things_to_read = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
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'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
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'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
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'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
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'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
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'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'dft_code']
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'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
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self.subgroup_present, self.values_not_read = self.read_input_from_hdf(
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self.subgroup_present, self.values_not_read = self.read_input_from_hdf(
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subgrp=self.dft_data, things_to_read=req_things_to_read)
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subgrp=self.dft_data, things_to_read=req_things_to_read)
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# test if all required properties have been found
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# test if all required properties have been found
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if len(self.values_not_read) > 0 and mpi.is_master_node:
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if len(self.values_not_read) > 0 and mpi.is_master_node:
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raise ValueError('ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:',self.values_not_read)
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raise ValueError('ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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# optional properties to load
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# optional properties to load
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# soon bz_weights is depraced and replaced by kpt_weights, kpts_basis and kpts will become required to read soon
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# soon bz_weights is depraced and replaced by kpt_weights, kpts_basis and kpts will become required to read soon
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optional_things_to_read = ['proj_mat_csc', 'proj_or_hk', 'kpt_basis','kpts','kpt_weights']
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optional_things_to_read = ['proj_mat_csc', 'proj_or_hk', 'kpt_basis', 'kpts', 'kpt_weights', 'dft_code']
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subgroup_present, self.optional_values_not_read = self.read_input_from_hdf(subgrp=self.dft_data, things_to_read=optional_things_to_read)
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subgroup_present, self.optional_values_not_read = self.read_input_from_hdf(subgrp=self.dft_data, things_to_read=optional_things_to_read)
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# warning if dft_code was not read (old h5 structure)
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if 'dft_code' in self.optional_values_not_read:
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self.dft_code = None
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mpi.report('\nWarning: old h5 archive without dft_code input flag detected. Please specify sumk.dft_code manually!\n')
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if self.symm_op:
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if self.symm_op:
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self.symmcorr = Symmetry(hdf_file, subgroup=self.symmcorr_data)
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self.symmcorr = Symmetry(hdf_file, subgroup=self.symmcorr_data)
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