diff --git a/meta_info/nomad_meta_info2/public.nomadmetainfo.json b/meta_info/nomad_meta_info2/public.nomadmetainfo.json index 4e918510b128d52069a91283c55b6510bacc2650..f2e5a465aeb691e10228548bcc6ec8f2a1e5ffda 100644 --- a/meta_info/nomad_meta_info2/public.nomadmetainfo.json +++ b/meta_info/nomad_meta_info2/public.nomadmetainfo.json @@ -13,7 +13,6 @@ "meta_name":"archive_context", "meta_type":"type-section", "meta_description":"Contains information relating to an archive.", - "meta_repeats":true, "meta_context_identifier":[], "contains":[ "calculation_context", @@ -147,7 +146,7 @@ "meta_name":"atom_forces_t0", "meta_type":"type-value", "meta_description":[ - "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, ", + "Forces acting on the atoms, calculated as minus gradient of energy_total_t0, ", "**including** constraints, if present. The derivatives with respect to ", "displacements of the nuclei are evaluated in Cartesian coordinates. In ", "addition, these forces are obtained by filtering out the unitary ", @@ -171,14 +170,14 @@ "meta_name":"atom_forces_t0_raw", "meta_type":"type-value", "meta_description":[ - "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, ", + "Forces acting on the atoms, calculated as minus gradient of energy_total_t0, ", "**without** constraints. The derivatives with respect to displacements of the ", "nuclei are evaluated in Cartesian coordinates. These forces may contain unitary ", "transformations (center-of-mass translations and rigid rotations for ", - "non-periodic systems) that are normally filtered separately (see atom_forces_T0 ", + "non-periodic systems) that are normally filtered separately (see atom_forces_t0 ", "for the filtered counterpart). Forces due to constraints such as fixed atoms, ", "distances, angles, dihedrals, etc. are also considered separately (see ", - "atom_forces_T0 for the filtered counterpart)."], + "atom_forces_t0 for the filtered counterpart)."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "atom_forces_type"], @@ -628,7 +627,7 @@ "meta_type":"type-value", "meta_description":[ "Unique string identifying the basis set used for the final wavefunctions ", - "calculated with XC_method. It might identify a class of basis sets, often ", + "calculated with xc_method. It might identify a class of basis sets, often ", "matches one of the strings given in any of ", "basis_set_name."], "meta_parent_section":"section_method", @@ -802,7 +801,6 @@ "meta_name":"calculation_context", "meta_type":"type-section", "meta_description":"Contains information relating to a calculation.", - "meta_repeats":true, "meta_context_identifier":[], "contains":[ "section_run", @@ -847,7 +845,7 @@ "method is perturbative, this string does not describe the starting point ", "method, the latter being referenced to by section_method_to_method_refs. For ", "self-consistent field (SCF) ab initio calculations, for example, this is ", - "composed by concatenating XC_method_current and basis_set. See ", + "composed by concatenating xc_method_current and basis_set. See ", "[calculation_method_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nom", "ad-meta-info/wikis/metainfo/calculation-method-current) for the ", "details."], @@ -916,8 +914,7 @@ "meta_parent_section":"section_calculation_to_calculation_refs", "meta_data_type":"reference", "meta_repeats":true, - "meta_referenced_sections":[ - "section_single_configuration_calculation"] + "meta_referenced_section":"section_single_configuration_calculation" },{ "meta_name":"calculation_to_folder_external_url", "meta_type":"type-value", @@ -945,7 +942,7 @@ "Upload date of the calculation, given as total number of milliseconds is the ", "elapsed since the unix epoch (1 January 1970)"], "meta_parent_section":"section_calculation_info", - "meta_data_type":"float64", + "meta_data_type":"int64", "meta_repeats":true },{ "meta_name":"calculation_uploader_name", @@ -1266,7 +1263,7 @@ "meta_type":"type-value", "meta_description":[ "Self-consistent electronic kinetic energy as defined in ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "energy_component"], @@ -1276,7 +1273,7 @@ "meta_name":"electronic_kinetic_energy_scf_iteration", "meta_type":"type-value", "meta_description":[ - "Electronic kinetic energy as defined in XC_method during the self-consistent ", + "Electronic kinetic energy as defined in xc_method during the self-consistent ", "field (SCF) iterations."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ @@ -1296,7 +1293,7 @@ "electronic-structure-method)."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_XC"], + "settings_xc"], "meta_data_type":"string" },{ "meta_name":"embedded_system", @@ -1311,10 +1308,10 @@ "meta_type":"type-value", "meta_description":[ "Correlation (C) energy calculated with the method described in ", - "XC_functional."], + "xc_functional."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "energy_type_C"], + "energy_type_c"], "meta_data_type":"float", "meta_units":"J" },{ @@ -1328,8 +1325,7 @@ "energy_value", "error_estimate_contribution", "scf_info"], - "meta_data_type":"float", - "meta_units":"J" + "meta_data_type":"float" },{ "meta_name":"energy_code_independent_kind", "meta_type":"type-value", @@ -1378,7 +1374,7 @@ "Entropy correction to the potential energy to compensate for the change in ", "occupation so that forces at finite T do not need to keep the change of ", "occupation in account. Defined consistently with ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "energy_component"], @@ -1392,7 +1388,7 @@ "occupation so that forces at finite T do not need to keep the change of ", "occupation in account. The array lists the values of the entropy correction for ", "each self-consistent field (SCF) iteration. Defined consistently with ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ "energy_component", @@ -1406,7 +1402,7 @@ "Correction to the density-density electrostatic energy in the sum of ", "eigenvalues (that uses the mixed density on one side), and the fully consistent ", "density-density electrostatic energy. Defined consistently with ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "energy_component"], @@ -1419,7 +1415,7 @@ "Correction to the density-density electrostatic energy in the sum of ", "eigenvalues (that uses the mixed density on one side), and the fully consistent ", "density-density electrostatic energy during the self-consistent field (SCF) ", - "iterations. Defined consistently with XC_method."], + "iterations. Defined consistently with xc_method."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ "energy_component", @@ -1473,7 +1469,7 @@ "meta_description":[ "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation ", "density calculated with smearing_kind) calculated with the method described in ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "energy_total_potential"], @@ -1485,7 +1481,7 @@ "meta_description":[ "Free energy per atom (whose minimum gives the smeared occupation density ", "calculated with smearing_kind) calculated with ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "energy_component_per_atom", @@ -1497,7 +1493,7 @@ "meta_type":"type-value", "meta_description":[ "Free energy per atom (whose minimum gives the smeared occupation density ", - "calculated with smearing_kind) calculated with XC_method during the ", + "calculated with smearing_kind) calculated with xc_method during the ", "self-consistent field (SCF) iterations."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ @@ -1510,7 +1506,7 @@ "meta_type":"type-value", "meta_description":[ "Free energy (whose minimum gives the smeared occupation density calculated with ", - "smearing_kind) calculated with the method described in XC_method during the ", + "smearing_kind) calculated with the method described in xc_method during the ", "self-consistent field (SCF) iterations."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ @@ -1523,7 +1519,7 @@ "meta_type":"type-value", "meta_description":[ "Error in the Hartree (electrostatic) potential energy. Defined consistently ", - "with XC_method."], + "with xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "energy_value", @@ -1536,7 +1532,7 @@ "meta_description":[ "Error in the Hartree (electrostatic) potential energy during each ", "self-consistent field (SCF) iteration. Defined consistently with ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ "energy_value", @@ -1549,10 +1545,10 @@ "meta_type":"type-value", "meta_description":[ "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "energy_type_X"], + "energy_type_x"], "meta_data_type":"float", "meta_units":"J" },{ @@ -1564,7 +1560,7 @@ "a linear combination of exact-energy and exchange energy of an approximate DFT ", "functional; the exact exchange energy multiplied by the mixing coefficient of ", "the hybrid functional would be stored in this metadata. Defined consistently ", - "with XC_method."], + "with xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "energy_component"], @@ -1587,7 +1583,7 @@ "meta_type":"type-value", "meta_description":[ "Sum of the eigenvalues of the Hamiltonian matrix defined by ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "energy_component"], @@ -1599,7 +1595,7 @@ "meta_description":[ "Value of the energy per atom, where the energy is defined as the sum of the ", "eigenvalues of the Hamiltonian matrix given by ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "energy_component_per_atom", @@ -1611,7 +1607,7 @@ "meta_type":"type-value", "meta_description":[ "Value of the energy per atom, where the energy is defined as the sum of the ", - "eigenvalues of the Hamiltonian matrix given by XC_method, during each ", + "eigenvalues of the Hamiltonian matrix given by xc_method, during each ", "self-consistent field (SCF) iteration."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ @@ -1624,7 +1620,7 @@ "meta_name":"energy_sum_eigenvalues_scf_iteration", "meta_type":"type-value", "meta_description":[ - "Sum of the eigenvalues of the Hamiltonian matrix defined by XC_method, during ", + "Sum of the eigenvalues of the Hamiltonian matrix defined by xc_method, during ", "each self-consistent field (SCF) iteration."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ @@ -1637,7 +1633,7 @@ "meta_type":"type-value", "meta_description":[ "Value of the total energy per atom, calculated with the method described in ", - "XC_method and extrapolated to $T=0$, based on a free-electron gas ", + "xc_method and extrapolated to $T=0$, based on a free-electron gas ", "argument."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ @@ -1648,7 +1644,7 @@ "meta_name":"energy_total", "meta_type":"type-value", "meta_description":[ - "Value of the total energy, calculated with the method described in XC_method ", + "Value of the total energy, calculated with the method described in xc_method ", "and extrapolated to $T=0$, based on a free-electron gas ", "argument."], "meta_parent_section":"section_single_configuration_calculation", @@ -1683,7 +1679,7 @@ "meta_type":"type-value", "meta_description":[ "Value of the total electronic energy calculated with the method described in ", - "XC_method during each self-consistent field (SCF) ", + "xc_method during each self-consistent field (SCF) ", "iteration."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ @@ -1696,7 +1692,7 @@ "meta_type":"type-value", "meta_description":[ "Value of the total energy (or equivalently free energy), calculated with the ", - "method described in XC_method and extrapolated to $T=0$, based on a ", + "method described in xc_method and extrapolated to $T=0$, based on a ", "free-electron gas argument."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ @@ -1707,7 +1703,7 @@ "meta_name":"energy_total_t0_per_atom", "meta_type":"type-value", "meta_description":[ - "Value of the total energy, calculated with the method described in XC_method ", + "Value of the total energy, calculated with the method described in xc_method ", "per atom extrapolated to $T=0$, based on a free-electron gas ", "argument."], "meta_parent_section":"section_single_configuration_calculation", @@ -1720,7 +1716,7 @@ "meta_name":"energy_total_t0_per_atom_scf_iteration", "meta_type":"type-value", "meta_description":[ - "Value of the total energy, calculated with the method described in XC_method ", + "Value of the total energy, calculated with the method described in xc_method ", "per atom extrapolated to $T=0$, based on a free-electron gas argument, during ", "each self-consistent field (SCF) iteration."], "meta_parent_section":"section_scf_iteration", @@ -1734,7 +1730,7 @@ "meta_type":"type-value", "meta_description":[ "Value of the total energy (or equivalently free energy), calculated with the ", - "method described in XC_method and extrapolated to $T=0$, based on a ", + "method described in xc_method and extrapolated to $T=0$, based on a ", "free-electron gas argument, during each self-consistent field (SCF) ", "iteration."], "meta_parent_section":"section_scf_iteration", @@ -1790,12 +1786,12 @@ "meta_type":"type-value", "meta_description":[ "Value for the converged van der Waals energy calculated using the method ", - "described in van_der_Waals_method, and used in energy_current. This is the van ", + "described in van_der_waals_method, and used in energy_current. This is the van ", "der Waals method consistent with, e.g., forces used for relaxation or dynamics. ", - "Alternative methods are listed in section_energy_van_der_Waals."], + "Alternative methods are listed in section_energy_van_der_waals."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "energy_type_van_der_Waals"], + "energy_type_van_der_waals"], "meta_data_type":"float", "meta_units":"J" },{ @@ -1803,28 +1799,28 @@ "meta_type":"type-value", "meta_description":[ "Method used to compute van der Waals energy stored in ", - "energy_van_der_Waals_value. This metadata is used when more than one van der ", + "energy_van_der_waals_value. This metadata is used when more than one van der ", "Waals method is applied in the same *single configuration calculation* (see ", "section_single_configuration_calculation). The method used for van der Waals ", "(the one consistent with energy_current and, e.g., for evaluating the forces ", "for a relaxation or dynamics) is defined in ", - "settings_van_der_Waals."], - "meta_parent_section":"section_energy_van_der_Waals", + "settings_van_der_waals."], + "meta_parent_section":"section_energy_van_der_waals", "meta_data_type":"string" },{ "meta_name":"energy_van_der_waals_value", "meta_type":"type-value", "meta_description":[ "Value of van der Waals energy, calculated with the method defined in ", - "energy_van_der_Waals_kind. This metadata is used when more than one van der ", + "energy_van_der_waals_kind. This metadata is used when more than one van der ", "Waals method is applied in the same *single configuration calculation* (see ", "section_single_configuration_calculation). The value of the van der Waals ", "energy consistent with energy_current and used, e.g., for evaluating the forces ", - "for a relaxation or dynamics, is given in energy_van_der_Waals and defined in ", - "settings_van_der_Waals."], - "meta_parent_section":"section_energy_van_der_Waals", + "for a relaxation or dynamics, is given in energy_van_der_waals and defined in ", + "settings_van_der_waals."], + "meta_parent_section":"section_energy_van_der_waals", "meta_abstract_types":[ - "energy_type_van_der_Waals"], + "energy_type_van_der_waals"], "meta_data_type":"float", "meta_units":"J" },{ @@ -1832,10 +1828,10 @@ "meta_type":"type-value", "meta_description":[ "Value fo the exchange (X) energy calculated with the method described in ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "energy_type_X"], + "energy_type_x"], "meta_data_type":"float", "meta_units":"J" },{ @@ -1843,10 +1839,10 @@ "meta_type":"type-value", "meta_description":[ "Value of the exchange-correlation (XC) energy calculated with the method ", - "described in XC_method."], + "described in xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "energy_type_XC"], + "energy_type_xc"], "meta_data_type":"float", "meta_units":"J" },{ @@ -1854,10 +1850,10 @@ "meta_type":"type-value", "meta_description":[ "Value of the exchange-correlation (XC) energy calculated with the functional ", - "stored in XC_functional."], + "stored in xc_functional."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "energy_type_XC"], + "energy_type_xc"], "meta_data_type":"float", "meta_units":"J" },{ @@ -1865,7 +1861,7 @@ "meta_type":"type-value", "meta_description":[ "Value of the exchange-correlation (XC) potential energy: the integral of the ", - "first order derivative of the functional stored in XC_functional (integral of ", + "first order derivative of the functional stored in xc_functional (integral of ", "v_xc*electron_density), i.e., the component of XC that is in the sum of the ", "eigenvalues. Value associated with the configuration, should be the most ", "converged value."], @@ -1879,11 +1875,11 @@ "meta_type":"type-value", "meta_description":[ "Value for exchange-correlation (XC) potential energy: the integral of the first ", - "order derivative of the functional stored in XC_functional (integral of ", + "order derivative of the functional stored in xc_functional (integral of ", "v_xc*electron_density), i.e., the component of XC that is in the sum of the ", "eigenvalues. Values are given for each self-consistent field (SCF) iteration ", "(i.e., not the converged value, the latter being stored in ", - "energy_XC_potential)."], + "energy_xc_potential)."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ "energy_component", @@ -1896,7 +1892,7 @@ "meta_description":[ "Value for exchange-correlation (XC) energy obtained during each self-consistent ", "field (SCF) iteration, using the method described in ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ "energy_component", @@ -2042,8 +2038,7 @@ "meta_enum_value":"pos_vel", "meta_enum_description":"Restart atom positions, cells and velocities" }], - "meta_referenced_sections":[ - "section_frame_sequence"] + "meta_referenced_section":"section_frame_sequence" },{ "meta_name":"frame_sequence_external_url", "meta_type":"type-value", @@ -2117,8 +2112,7 @@ "meta_dimension":[{ "meta_dimension_symbolic":"number_of_frames_in_sequence" }], - "meta_referenced_sections":[ - "section_single_configuration_calculation"] + "meta_referenced_section":"section_single_configuration_calculation" },{ "meta_name":"frame_sequence_potential_energy", "meta_type":"type-value", @@ -2271,8 +2265,7 @@ "section_single_configuration_calculation)."], "meta_parent_section":"section_frame_sequence", "meta_data_type":"reference", - "meta_referenced_sections":[ - "section_sampling_method"] + "meta_referenced_section":"section_sampling_method" },{ "meta_name":"frame_sequence_user_quantity", "meta_type":"type-value", @@ -2625,8 +2618,7 @@ "meta_dimension":[{ "meta_dimension_symbolic":"number_of_atoms" }], - "meta_referenced_sections":[ - "section_basis_set_atom_centered"] + "meta_referenced_section":"section_basis_set_atom_centered" },{ "meta_name":"mapping_section_basis_set_cell_dependent", "meta_type":"type-value", @@ -2638,8 +2630,7 @@ "meta_parent_section":"section_basis_set", "meta_data_type":"reference", "meta_repeats":true, - "meta_referenced_sections":[ - "section_basis_set_cell_dependent"] + "meta_referenced_section":"section_basis_set_cell_dependent" },{ "meta_name":"message_debug", "meta_type":"type-abstract", @@ -3331,8 +3322,7 @@ "initial configuration is assumed."], "meta_parent_section":"section_frame_sequence", "meta_data_type":"reference", - "meta_referenced_sections":[ - "section_frame_sequence"] + "meta_referenced_section":"section_frame_sequence" },{ "meta_name":"processor_id", "meta_type":"type-value", @@ -3377,7 +3367,7 @@ "number of contexts evaluated with this processor in the current current ", "calculation."], "meta_parent_section":"section_processor_info", - "meta_data_type":"float64" + "meta_data_type":"int64" },{ "meta_name":"processor_number_of_failed_contexts", "meta_type":"type-value", @@ -3385,7 +3375,7 @@ "number of contexts in the current current calculation that had failure for this ", "processor."], "meta_parent_section":"section_processor_info", - "meta_data_type":"float64" + "meta_data_type":"int64" },{ "meta_name":"processor_number_of_skipped_contexts", "meta_type":"type-value", @@ -3393,7 +3383,7 @@ "number of contexts skipped by this processor in the current current ", "calculation."], "meta_parent_section":"section_processor_info", - "meta_data_type":"float64" + "meta_data_type":"int64" },{ "meta_name":"processor_number_of_successful_contexts", "meta_type":"type-value", @@ -3401,7 +3391,7 @@ "number of contexts in the current calculation that where successfully handled ", "by this processor."], "meta_parent_section":"section_processor_info", - "meta_data_type":"float64" + "meta_data_type":"int64" },{ "meta_name":"processor_version_details", "meta_type":"type-value", @@ -3740,7 +3730,6 @@ "Section collecting the information on an atom projected density of states (DOS) ", "evaluation."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_atomic_multipoles", @@ -3749,7 +3738,6 @@ "Section describing multipoles (charges/monopoles, dipoles, quadrupoles, ...) ", "for each atom."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_basis_functions_atom_centered", @@ -3761,7 +3749,6 @@ "meta_parent_section":"section_basis_set_atom_centered", "meta_abstract_types":[ "basis_set_description"], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_basis_set", @@ -3792,7 +3779,6 @@ "connects each atom in the system with its basis set, where the same basis set ", "can be assigned to more than one atom."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_basis_set_atom_centered", @@ -3808,7 +3794,6 @@ "meta_parent_section":"section_run", "meta_abstract_types":[ "basis_set_description"], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_basis_set_cell_dependent", @@ -3823,13 +3808,11 @@ "meta_parent_section":"section_run", "meta_abstract_types":[ "basis_set_description"], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_calculation_info", "meta_type":"type-section", "meta_description":"Information on this calculation (main file)", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_calculation_to_calculation_refs", @@ -3851,7 +3834,6 @@ "section_single_configuration_calculation in the same section_run) or ", "calculation_to_calculation_external_url."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_calculation_to_folder_refs", @@ -3861,7 +3843,6 @@ "section_single_configuration_calculationa and the folder containing the ", "original calulations"], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_dos", @@ -3870,7 +3851,6 @@ "Section collecting information of a (electronic-energy or vibrational-energy) ", "density of states (DOS) evaluation."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_eigenvalues", @@ -3884,7 +3864,6 @@ "occupation is stored in eigenvalues_values and eigenvalues_occupation, ", "respectively."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_energy_code_independent", @@ -3896,21 +3875,19 @@ "energy_code_independent_value. The computed energy allows for comparisons among ", "different codes and numerical settings."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_energy_van_der_waals", "meta_type":"type-section", "meta_description":[ - "Section containing the Van der Waals energy value (energy_van_der_Waals_value) ", + "Section containing the Van der Waals energy value (energy_van_der_waals_value) ", "of type van_der_Waals_kind. This is used when more than one Van der Waals ", "methods are applied in the same *single configuration calculation*, see ", "section_single_configuration_calculation. The main Van der Waals method (the ", "one concurring to energy_current, and used, e.g., for evaluating the forces for ", - "a relaxation or dynamics) is given in energy_van_der_Waals and is defined in ", - "settings_van_der_Waals."], + "a relaxation or dynamics) is given in energy_van_der_waals and is defined in ", + "settings_van_der_waals."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_frame_sequence", @@ -3927,7 +3904,6 @@ "are found in the section_single_configuration_calculation ", "section."], "meta_parent_section":"section_run", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_frame_sequence_user_quantity", @@ -3936,7 +3912,6 @@ "Section collecting some user-defined quantities evaluated along a sequence of ", "frame."], "meta_parent_section":"section_frame_sequence", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_gaussian_basis_group", @@ -3959,7 +3934,6 @@ "meta_parent_section":"section_basis_set_atom_centered", "meta_abstract_types":[ "basis_set_description"], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_k_band", @@ -3971,7 +3945,6 @@ "the actual $k$-mesh used for energy_total evaluations, can be found in the ", "section_eigenvalues section."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_k_band_normalized", @@ -3985,7 +3958,6 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "derived_quantity"], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_k_band_segment", @@ -4006,7 +3978,6 @@ "respectively. The labels for the segment are specified in ", "band_segm_labels."], "meta_parent_section":"section_k_band", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_k_band_segment_normalized", @@ -4028,7 +3999,6 @@ "meta_parent_section":"section_k_band_normalized", "meta_abstract_types":[ "derived_quantity"], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_method", @@ -4042,7 +4012,6 @@ "optimization etc. See section frame_sequence for these other settings ", "instead."], "meta_parent_section":"section_run", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_method_atom_kind", @@ -4059,7 +4028,6 @@ "have to distinguished into two different *kinds* of O atoms, by creating two ", "distinct section_method_atom_kind sections."], "meta_parent_section":"section_method", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_method_to_method_refs", @@ -4080,7 +4048,6 @@ "section_method section in the same section_run) or ", "method_to_method_external_url."], "meta_parent_section":"section_method", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_original_system", @@ -4089,7 +4056,6 @@ "Section containing symmetry information that is specific to the original ", "system."], "meta_parent_section":"section_symmetry", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_primitive_system", @@ -4101,7 +4067,6 @@ "can be found e.g. from here: https://atztogo.github.io/spglib/definition.html#tr", "ansformation-to-the-primitive-cell"], "meta_parent_section":"section_symmetry", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_processor_info", @@ -4109,20 +4074,17 @@ "meta_description":[ "Section with information about a processor that generated or added information ", "to the current calculation."], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_processor_log", "meta_type":"type-section", "meta_description":"log of a processor", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_processor_log_event", "meta_type":"type-section", "meta_description":"A log event", "meta_parent_section":"section_processor_log", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_prototype", @@ -4131,7 +4093,6 @@ "Information on the prototype corresponding to the current ", "section."], "meta_parent_section":"section_system", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_restricted_uri", @@ -4140,7 +4101,6 @@ "Restricted URIs on this calculation (Coverage: any info or files that are ", "related with this calculation can be subject to ", "restriction)"], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_run", @@ -4150,7 +4110,6 @@ "contained in a run depends on the run type (see for example section_method and ", "section_single_configuration_calculation) and the program (see [program_info ", "](program_info))."], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_sampling_method", @@ -4162,7 +4121,6 @@ "Results and monitored quantities of such sampling are collected in a sequence ", "of frames, section_frame_sequence."], "meta_parent_section":"section_run", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_scf_iteration", @@ -4174,7 +4132,6 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ "scf_info"], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_single_configuration_calculation", @@ -4197,7 +4154,6 @@ "can be evaluated with the same computational method. This storage strategy ", "avoids redundancies."], "meta_parent_section":"section_run", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_species_projected_dos", @@ -4206,16 +4162,14 @@ "Section collecting the information on a species-projected density of states ", "(DOS) evaluation."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_springer_classification", "meta_type":"type-section", "meta_description":[ - "Section_springer_classsification contains a classification tag of a material ", + "section_springer_classification contains a classification tag of a material ", "according to Springer Materials"], "meta_parent_section":"section_springer_material", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_springer_compound_class", @@ -4225,14 +4179,12 @@ "current material. This is a property of the chemical formula of the ", "compound"], "meta_parent_section":"section_springer_material", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_springer_id", "meta_type":"type-section", "meta_description":"Identifiers used by Springer Materials", "meta_parent_section":"section_springer_material", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_springer_material", @@ -4242,7 +4194,6 @@ "with the same formula according to Springer Materials - it contains ", "section_springer_classsification, section_springer_compound, ", "section_springer_id, section_springer_references"], - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_springer_references", @@ -4251,7 +4202,6 @@ "Contains the information about references related to current material according ", "to Springer Materials"], "meta_parent_section":"section_springer_material", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_std_system", @@ -4261,7 +4211,6 @@ "system. The standardized system is defined as given by spglib and the details ", "can be found from https://arxiv.org/abs/1506.01455"], "meta_parent_section":"section_symmetry", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_stress_tensor", @@ -4274,7 +4223,6 @@ "the stress tensor, while only one definition is used for, e.g., molecular ", "dynamics or geometry optimization (if needed)."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_symmetry", @@ -4283,7 +4231,6 @@ "Section containing information about the symmetry properties of the ", "system."], "meta_parent_section":"section_system", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_system", @@ -4294,7 +4241,6 @@ "of periodic cell (if present), the external potentials and other ", "parameters."], "meta_parent_section":"section_run", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_system_to_system_refs", @@ -4312,7 +4258,6 @@ "referenced one is described by system_to_system_kind. The referenced ", "section_system is identified via system_to_system_ref."], "meta_parent_section":"section_system", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_thermodynamical_properties", @@ -4321,7 +4266,6 @@ "Section that defines thermodynamical properties about the system in a ", "section_frame_sequence."], "meta_parent_section":"section_frame_sequence", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_volumetric_data", @@ -4347,7 +4291,6 @@ "Rules for more complex spins are to be decided when ", "necessary."], "meta_parent_section":"section_single_configuration_calculation", - "meta_repeats":true, "meta_context_identifier":[] },{ "meta_name":"section_xc_functionals", @@ -4355,11 +4298,10 @@ "meta_description":[ "Section containing one of the exchange-correlation (XC) functionals for the ", "present section_method that are combined to form the ", - "XC_functional."], + "xc_functional."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_XC_functional"], - "meta_repeats":true, + "settings_xc_functional"], "meta_context_identifier":[] },{ "meta_name":"self_interaction_correction_method", @@ -4504,7 +4446,7 @@ "Contains parameters for the post Hartree-Fock ", "method."], "meta_abstract_types":[ - "settings_XC"] + "settings_xc"] },{ "meta_name":"settings_potential_energy_surface", "meta_type":"type-abstract", @@ -4518,7 +4460,7 @@ "Contains parameters and information connected with the relativistic treatment ", "used in the calculation."], "meta_abstract_types":[ - "settings_XC"] + "settings_xc"] },{ "meta_name":"settings_run", "meta_type":"type-abstract", @@ -4542,7 +4484,7 @@ "Contains parameters and information connected with the self-interaction ", "correction (SIC) method being used in self_interaction_correction_method."], "meta_abstract_types":[ - "settings_XC"] + "settings_xc"] },{ "meta_name":"settings_smearing", "meta_type":"type-abstract", @@ -4569,9 +4511,9 @@ "meta_description":[ "Contain parameters and information connected with the Van der Waals treatment ", "used in the calculation to compute the Van der Waals energy ", - "(energy_van_der_Waals)."], + "(energy_van_der_waals)."], "meta_abstract_types":[ - "settings_XC"] + "settings_xc"] },{ "meta_name":"settings_xc", "meta_type":"type-abstract", @@ -4587,10 +4529,10 @@ "meta_type":"type-abstract", "meta_description":[ "Contain parameters connected with the definition of the exchange-correlation ", - "(XC) functional (see section_XC_functionals and ", - "XC_functional)."], + "(XC) functional (see section_xc_functionals and ", + "xc_functional)."], "meta_abstract_types":[ - "settings_XC"] + "settings_xc"] },{ "meta_name":"simulation_cell", "meta_type":"type-value", @@ -4626,8 +4568,7 @@ "section_single_configuration_calculation."], "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"reference", - "meta_referenced_sections":[ - "section_system"] + "meta_referenced_section":"section_system" },{ "meta_name":"single_configuration_to_calculation_method_ref", "meta_type":"type-value", @@ -4636,8 +4577,7 @@ "section_single_configuration_calculation."], "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"reference", - "meta_referenced_sections":[ - "section_method"] + "meta_referenced_section":"section_method" },{ "meta_name":"smearing_kind", "meta_type":"type-value", @@ -4830,7 +4770,7 @@ "meta_type":"type-value", "meta_description":[ "Stores the value of the total spin moment operator $S^2$ for the converged ", - "wavefunctions calculated with the XC_method. It can be used to calculate the ", + "wavefunctions calculated with the xc_method. It can be used to calculate the ", "spin contamination in spin-unrestricted calculations."], "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" @@ -4839,7 +4779,7 @@ "meta_type":"type-value", "meta_description":[ "Stores the value of the total spin moment operator $S^2$ during the ", - "self-consistent field (SCF) iterations of the XC_method. It can be used to ", + "self-consistent field (SCF) iterations of the xc_method. It can be used to ", "calculate the spin contamination in spin-unrestricted ", "calculations."], "meta_parent_section":"section_scf_iteration", @@ -4852,7 +4792,7 @@ "meta_description":[ "Stores the target (user-imposed) value of the spin multiplicity $M=2S+1$, where ", "$S$ is the total spin. It is an integer number. This value is not necessarily ", - "the value obtained at the end of the calculation. See spin_S2 for the converged ", + "the value obtained at the end of the calculation. See spin_s2 for the converged ", "value of the spin moment."], "meta_parent_section":"section_method", "meta_data_type":"int" @@ -5860,8 +5800,7 @@ "system_to_system_kind."], "meta_parent_section":"section_system_to_system_refs", "meta_data_type":"reference", - "meta_referenced_sections":[ - "section_system"] + "meta_referenced_section":"section_system" },{ "meta_name":"system_type", "meta_type":"type-value", @@ -6225,11 +6164,11 @@ "M. Reilly, R. A. Di Stasio Jr, and A. Tkatchenko, [The Journal of Chemical ", "Physics **140**, 18A508 (2014)](http://dx.doi.org/10.1063/1.4865104) |\n", "| `\"XC\"` | The method to calculate the Van der Waals energy uses ", - "a non-local functional which is described in section_XC_functionals. ", + "a non-local functional which is described in section_xc_functionals. ", "|"], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"string" },{ "meta_name":"vibrational_free_energy_at_constant_volume", @@ -6364,18 +6303,18 @@ "meta_type":"type-value", "meta_description":[ "This value describes a DFT exchange-correlation (XC) functional used for ", - "evaluating the energy value stored in energy_XC_functional and related ", + "evaluating the energy value stored in energy_xc_functional and related ", "quantities (e.g., forces).\n", "\n", "It is a unique short name obtained by combining the data stored in ", - "section_XC_functionals, more specifically by combining different ", - "XC_functional_name as described in the [XC_functional wiki ", + "section_xc_functionals, more specifically by combining different ", + "xc_functional_name as described in the [xc_functional wiki ", "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-fu", "nctional)."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_XC_functional", "settings_physical_parameter", + "settings_xc_functional", "derived_quantity"], "meta_data_type":"string" },{ @@ -6383,25 +6322,25 @@ "meta_type":"type-value", "meta_description":[ "Provides the name of one of the exchange and/or correlation (XC) functionals ", - "combined in XC_functional.\n", + "combined in xc_functional.\n", "\n", - "The valid unique names that can be used are listed in the [XC_functional wiki ", + "The valid unique names that can be used are listed in the [xc_functional wiki ", "page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-fu", "nctional).\n", "\n", "*NOTE*: This value should refer to a correlation, an exchange or an ", "exchange-correlation functional only."], - "meta_parent_section":"section_XC_functionals", + "meta_parent_section":"section_xc_functionals", "meta_abstract_types":[ - "settings_XC_functional", - "settings_physical_parameter"], + "settings_physical_parameter", + "settings_xc_functional"], "meta_data_type":"string" },{ "meta_name":"xc_functional_parameters", "meta_type":"type-value", "meta_description":[ "Contains an associative list of non-default values of the parameters for the ", - "functional declared in XC_functional_name of the section_XC_functionals section.", + "functional declared in xc_functional_name of the section_xc_functionals section.", "\n", "\n", "For example, if a calculations using a hybrid XC functional (e.g., HSE06) ", @@ -6409,82 +6348,82 @@ "exchange, then this non-default value is stored in this metadata.\n", "\n", "The labels and units of these values are defined in the paragraph dedicated to ", - "the specified functional declared in XC_functional_name of the [XC_functional ", + "the specified functional declared in xc_functional_name of the [xc_functional ", "wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/", "XC-functional).\n", "\n", "If this metadata is not given, the default parameter values for the ", - "XC_functional_name are assumed."], - "meta_parent_section":"section_XC_functionals", + "xc_functional_name are assumed."], + "meta_parent_section":"section_xc_functionals", "meta_abstract_types":[ - "settings_XC_functional", - "settings_physical_parameter"], + "settings_physical_parameter", + "settings_xc_functional"], "meta_data_type":"json" },{ "meta_name":"xc_functional_weight", "meta_type":"type-value", "meta_description":[ "Provides the value of the weight for the exchange, correlation, or ", - "exchange-correlation functional declared in XC_functional_name (see ", - "section_XC_functionals).\n", + "exchange-correlation functional declared in xc_functional_name (see ", + "section_xc_functionals).\n", "\n", "This weight is used in the linear combination of the different XC functional ", - "names (XC_functional_name) in different section_XC_functionals sections to form ", - "the XC_functional used for evaluating energy_XC_functional and related ", + "names (xc_functional_name) in different section_xc_functionals sections to form ", + "the xc_functional used for evaluating energy_xc_functional and related ", "quantities.\n", "\n", "If not specified then the default is set to ", "1."], - "meta_parent_section":"section_XC_functionals", + "meta_parent_section":"section_xc_functionals", "meta_abstract_types":[ - "settings_XC_functional", - "settings_physical_parameter"], + "settings_physical_parameter", + "settings_xc_functional"], "meta_data_type":"float" },{ "meta_name":"xc_method", "meta_type":"type-value", "meta_description":[ "Describes the exchange correlation (XC) method used for evaluating the XC energy ", - "(energy_XC). Differently from XC_functional, perturbative treatments are also ", + "(energy_xc). Differently from xc_functional, perturbative treatments are also ", "accounted for, where the string contains the reference to both the perturbative ", "(e.g., MP2) and the starting point (e.g, Hartree-Fock) XC method defined in the ", "section section_method.\n", "\n", - "The value consists of XC_method_current concatenated with the `@` character and ", - "the XC method (XC_method) defined in section_method that is referred to by ", + "The value consists of xc_method_current concatenated with the `@` character and ", + "the XC method (xc_method) defined in section_method that is referred to by ", "method_to_method_ref where method_to_method_kind = ", "\"starting_point_method\"."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_XC", + "settings_xc", "derived_quantity"], "meta_data_type":"string" },{ "meta_name":"xc_method_current", "meta_type":"type-value", "meta_description":[ - "Identifies the exchange correlation (XC) method used for energy_XC and related ", + "Identifies the exchange correlation (XC) method used for energy_xc and related ", "quantities in a standardized short form as a string.\n", "\n", "It is built by joining the values in the following order using the underscore", - " `_` character: electronic_structure_method, XC_functional, ", - "self_interaction_correction_method, van_der_Waals_method and relativity_method.\n", + " `_` character: electronic_structure_method, xc_functional, ", + "self_interaction_correction_method, van_der_waals_method and relativity_method.\n", "\n", "If any of the methods listed in the string contain non-standard settings, then ", "the first 10 characters of the Base64 URL encoding of SHA 512 checksum of a ", - "normalized JSON with all non-redundant non-derived settings_XC are appended to ", + "normalized JSON with all non-redundant non-derived settings_xc are appended to ", "the the string preceded by an underscore.\n", "\n", "With empty strings, the underscore `_` character is skipped.\n", "\n", "If the method defined in the section_method section is perturbative, the ", - "XC_method_current contains only the perturbative method, not the starting point ", + "xc_method_current contains only the perturbative method, not the starting point ", "(e.g. the DFT XC functional used as a starting point for a RPA perturbative ", "calculation). In this case, the string that contains both the perturbative and ", - "starting point method is stored in XC_method."], + "starting point method is stored in xc_method."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_XC", + "settings_xc", "derived_quantity"], "meta_data_type":"string" },{ diff --git a/meta_info/renames/renamer.py b/meta_info/renames/renamer.py new file mode 100644 index 0000000000000000000000000000000000000000..e20825ee7aeacf78e0c3a80577eef39764bc64f3 --- /dev/null +++ b/meta_info/renames/renamer.py @@ -0,0 +1,88 @@ +#!/bin/env python + +import os +import tempfile +import re +import logging +from io import open +from io import StringIO + +def loadRenamesFile(renamesPath): + """Loads the content of a rename file""" + renamesRe = re.compile( + r"\s*(?P[a-zA-Z0-9_]+)\s*->\s*(?P[a-zA-Z0-9_]+)\s*$") + renames = {} + with open(renamesPath, encoding='utf-8') as f: + while True: + line = f.readline() + if not line: + break + m = renamesRe.match(line) + if m: + renames[m.group("old")] = m.group("new") + elif not line.isspace(): + logging.warn("Unexpected line %r in %s", line, renamesPath) + return renames + +def renamesSearchRe(renames): + """creates a regular expression that matches the words that should be renamed""" + res = StringIO() + res.write(r"\b(") + first = True + for k in renames.keys(): + if not first: + res.write("|") + else: + first = False + res.write(k) + res.write(r")\b") + renameReStr = res.getvalue() + return re.compile(renameReStr) + +def replaceInFile(filePath, replacements): + """performs the replacements in the given file""" + renameRe = renamesSearchRe(replacements) + outF = tempfile.NamedTemporaryFile( + mode="w", suffix='', prefix='tmp', dir=os.path.dirname(filePath), delete=False, encoding='utf-8') + didReplace = {} + lineNr = 0 + with outF: + with open(filePath, encoding='utf-8') as inF: + while True: + line = inF.readline() + if not line: + break + lineNr += 1 + ii = 0 + for m in renameRe.finditer(line): + old = m.group(1) + didReplace[old] = didReplace.get(old, []) + [lineNr] + outF.write(line[ii:m.start()]) + outF.write(replacements[old]) + ii = m.end() + outF.write(line[ii:]) + if didReplace: + bkPathBase = filePath + ".bk" + bkPath = bkPathBase + # non atomic (should really create if not there) + ii = 0 + while os.path.exists(bkPath): + ii += 1 + bkPath = bkPathBase + str(ii) + os.rename(filePath, bkPath) + os.rename(outF.name, filePath) + print("%r: {" % filePath) + for k,v in didReplace.items(): + print(k,'->',replacements[k],":",v) + print("}\nBackup in ",bkPath) + +if __name__ == "__main__": + import sys + renamesPath = os.path.join(os.path.dirname(__file__), "renames.txt") + renames = loadRenamesFile(renamesPath) + for f in sys.argv[1:]: + try: + replaceInFile(f, renames) + except: + logging.exception("handling file %s", f) + print("DONE") diff --git a/meta_info/renames/renames.txt b/meta_info/renames/renames.txt new file mode 100644 index 0000000000000000000000000000000000000000..af175d60089a7821b2df7717567c5f384cc4a353 --- /dev/null +++ b/meta_info/renames/renames.txt @@ -0,0 +1,42 @@ +XC_method -> xc_method +energy_type_van_der_Waals -> energy_type_van_der_waals +XC_functional_weight -> xc_functional_weight +XC_functional_parameters -> xc_functional_parameters +energy_van_der_Waals -> energy_van_der_waals +spin_S2_scf_iteration -> spin_s2_scf_iteration +energy_van_der_Waals_value -> energy_van_der_waals_value +energy_type_XC -> energy_type_xc +section_XC_functionals -> section_xc_functionals +energy_total_T0 -> energy_total_t0 +settings_GW -> settings_gw +energy_T0_per_atom -> energy_t0_per_atom +XC_functional -> xc_functional +energy_hartree_fock_X_scaled -> energy_hartree_fock_x_scaled +energy_total_T0_per_atom_scf_iteration -> energy_total_t0_per_atom_scf_iteration +atom_forces_T0 -> atom_forces_t0 +van_der_Waals_method -> van_der_waals_method +spin_S2 -> spin_s2 +energy_XC_functional -> energy_xc_functional +energy_total_T0_scf_iteration -> energy_total_t0_scf_iteration +XC_functional_name -> xc_functional_name +energy_XC_scf_iteration -> energy_xc_scf_iteration +settings_van_der_Waals -> settings_van_der_waals +energy_C -> energy_c +energy_XC_potential -> energy_xc_potential +atom_forces_T0_raw -> atom_forces_t0_raw +section_energy_van_der_Waals -> section_energy_van_der_waals +XC_method_current -> xc_method_current +settings_Monte_Carlo -> settings_monte_carlo +energy_type_C -> energy_type_c +settings_XC -> settings_xc +energy_van_der_Waals_kind -> energy_van_der_waals_kind +SC_matrix -> sc_matrix +settings_MCSCF -> settings_mcscf +energy_X -> energy_x +energy_XC_potential_scf_iteration -> energy_xc_potential_scf_iteration +settings_XC_functional -> settings_xc_functional +energy_type_X -> energy_type_x +thermodynamical_property_heat_capacity_C_v -> thermodynamical_property_heat_capacity_c_v +energy_XC -> energy_xc +energy_total_T0_per_atom -> energy_total_t0_per_atom +energy_hartree_fock_X -> energy_hartree_fock_x