From f459e98b6a57d726ac189042ef519940d24ab327 Mon Sep 17 00:00:00 2001 From: Fawzi Mohamed Date: Thu, 26 Jul 2018 15:12:59 +0200 Subject: [PATCH] enact renames --- .../atomic_data.meta_dictionary.json | 2 +- .../castep.meta_dictionary.json | 74 +-- .../common.meta_dictionary.json | 22 +- .../cp2k_general.meta_dictionary.json | 38 +- .../cpmd_general.meta_dictionary.json | 12 +- .../dftb_plus.meta_dictionary.json | 12 +- .../elastic.meta_dictionary.json | 36 +- .../exciting.meta_dictionary.json | 38 +- .../fhi_aims.meta_dictionary.json | 488 +++++++++--------- .../fleur.meta_dictionary.json | 12 +- .../meta_dictionary/fplo.meta_dictionary.json | 8 +- .../fplo_temporaries.meta_dictionary.json | 12 +- .../gamess.meta_dictionary.json | 6 +- .../gaussian.meta_dictionary.json | 16 +- .../meta_dictionary/gpaw.meta_dictionary.json | 8 +- .../lib_atoms.meta_dictionary.json | 40 +- .../meta_dictionary/meta.meta_dictionary.json | 2 +- .../nwchem.meta_dictionary.json | 10 +- .../onetep.meta_dictionary.json | 52 +- .../meta_dictionary/orca.meta_dictionary.json | 10 +- .../public.meta_dictionary.json | 292 +++++------ .../meta_dictionary/qbox.meta_dictionary.json | 18 +- .../quantum_espresso.meta_dictionary.json | 48 +- ...i_harmonic_properties.meta_dictionary.json | 4 +- .../turbomole.meta_dictionary.json | 100 ++-- .../meta_dictionary/vasp.meta_dictionary.json | 434 ++++++++-------- .../wien2k.meta_dictionary.json | 18 +- .../atomic_data.nomadmetainfo.json | 2 +- .../nomad_meta_info/castep.nomadmetainfo.json | 74 +-- .../nomad_meta_info/common.nomadmetainfo.json | 22 +- .../nomad_meta_info/cp2k.nomadmetainfo.json | 2 +- .../cp2k_general.nomadmetainfo.json | 6 +- .../nomad_meta_info/cpmd.nomadmetainfo.json | 2 +- .../cpmd_general.nomadmetainfo.json | 12 +- .../dftb_plus.nomadmetainfo.json | 12 +- .../elastic.nomadmetainfo.json | 36 +- .../exciting.nomadmetainfo.json | 38 +- .../fhi_aims.nomadmetainfo.json | 448 ++++++++-------- .../nomad_meta_info/fleur.nomadmetainfo.json | 12 +- .../nomad_meta_info/fplo.nomadmetainfo.json | 12 +- .../fplo_temporaries.nomadmetainfo.json | 12 +- .../nomad_meta_info/gamess.nomadmetainfo.json | 6 +- .../gaussian.nomadmetainfo.json | 16 +- .../nomad_meta_info/gpaw.nomadmetainfo.json | 8 +- .../lib_atoms.nomadmetainfo.json | 40 +- .../nomad_meta_info/nwchem.nomadmetainfo.json | 4 +- .../octopus.nomadmetainfo.json | 2 +- .../nomad_meta_info/onetep.nomadmetainfo.json | 52 +- .../nomad_meta_info/orca.nomadmetainfo.json | 10 +- .../nomad_meta_info/public.nomadmetainfo.json | 236 ++++----- .../nomad_meta_info/qbox.nomadmetainfo.json | 18 +- .../quantum_espresso.nomadmetainfo.json | 40 +- ...asi_harmonic_properties.nomadmetainfo.json | 2 +- .../nomad_meta_info/siesta.nomadmetainfo.json | 2 +- .../turbomole.nomadmetainfo.json | 100 ++-- .../nomad_meta_info/vasp.nomadmetainfo.json | 434 ++++++++-------- .../nomad_meta_info/wien2k.nomadmetainfo.json | 18 +- .../dft_plus_u_orbital_j.meta_info_entry.json | 2 +- .../dft_plus_u_orbital_u.meta_info_entry.json | 2 +- ...u_orbital_u_effective.meta_info_entry.json | 2 +- .../energy_c_mgga.meta_info_entry.json | 4 +- .../energy_x_mgga.meta_info_entry.json | 4 +- .../energy_x_mgga_scaled.meta_info_entry.json | 2 +- .../gw_screened_coulomb.meta_info_entry.json | 2 +- .../gw_starting_point.meta_info_entry.json | 2 +- .../soap_angular_basis_l.meta_info_entry.json | 2 +- .../atom_forces_t0.meta_info_entry.json | 4 +- .../atom_forces_t0_raw.meta_info_entry.json | 8 +- .../basis_set.meta_info_entry.json | 2 +- ...lation_method_current.meta_info_entry.json | 2 +- ...tronic_kinetic_energy.meta_info_entry.json | 2 +- ..._energy_scf_iteration.meta_info_entry.json | 2 +- ...onic_structure_method.meta_info_entry.json | 2 +- .../energy_c.meta_info_entry.json | 6 +- ...gy_correction_entropy.meta_info_entry.json | 2 +- ...entropy_scf_iteration.meta_info_entry.json | 2 +- ...gy_correction_hartree.meta_info_entry.json | 2 +- ...hartree_scf_iteration.meta_info_entry.json | 2 +- .../energy_free.meta_info_entry.json | 2 +- .../energy_free_per_atom.meta_info_entry.json | 2 +- ...er_atom_scf_iteration.meta_info_entry.json | 2 +- ...gy_free_scf_iteration.meta_info_entry.json | 2 +- .../energy_hartree_error.meta_info_entry.json | 2 +- ...e_error_scf_iteration.meta_info_entry.json | 2 +- ...energy_hartree_fock_x.meta_info_entry.json | 6 +- ...hartree_fock_x_scaled.meta_info_entry.json | 4 +- ...nergy_sum_eigenvalues.meta_info_entry.json | 2 +- ..._eigenvalues_per_atom.meta_info_entry.json | 2 +- ...er_atom_scf_iteration.meta_info_entry.json | 2 +- ...nvalues_scf_iteration.meta_info_entry.json | 2 +- .../energy_t0_per_atom.meta_info_entry.json | 4 +- .../energy_total.meta_info_entry.json | 2 +- ...y_total_scf_iteration.meta_info_entry.json | 2 +- .../energy_total_t0.meta_info_entry.json | 4 +- ...rgy_total_t0_per_atom.meta_info_entry.json | 4 +- ...er_atom_scf_iteration.meta_info_entry.json | 4 +- ...otal_t0_scf_iteration.meta_info_entry.json | 4 +- .../energy_type_c.meta_info_entry.json | 2 +- ...gy_type_van_der_waals.meta_info_entry.json | 2 +- .../energy_type_x.meta_info_entry.json | 2 +- .../energy_type_xc.meta_info_entry.json | 2 +- .../energy_van_der_waals.meta_info_entry.json | 8 +- ...gy_van_der_waals_kind.meta_info_entry.json | 8 +- ...y_van_der_waals_value.meta_info_entry.json | 12 +- .../energy_x.meta_info_entry.json | 6 +- .../energy_xc.meta_info_entry.json | 6 +- .../energy_xc_functional.meta_info_entry.json | 6 +- .../energy_xc_potential.meta_info_entry.json | 4 +- ...tential_scf_iteration.meta_info_entry.json | 6 +- ...ergy_xc_scf_iteration.meta_info_entry.json | 4 +- .../sc_matrix.meta_info_entry.json | 2 +- ..._energy_van_der_waals.meta_info_entry.json | 8 +- ...ection_xc_functionals.meta_info_entry.json | 6 +- .../settings_gw.meta_info_entry.json | 2 +- .../settings_mcscf.meta_info_entry.json | 2 +- .../settings_monte_carlo.meta_info_entry.json | 2 +- ...ngs_post_hartree_fock.meta_info_entry.json | 2 +- .../settings_relativity.meta_info_entry.json | 2 +- ...nteraction_correction.meta_info_entry.json | 2 +- ...ettings_van_der_waals.meta_info_entry.json | 6 +- .../settings_xc.meta_info_entry.json | 2 +- ...ettings_xc_functional.meta_info_entry.json | 8 +- .../spin_s2.meta_info_entry.json | 4 +- ...spin_s2_scf_iteration.meta_info_entry.json | 4 +- ...n_target_multiplicity.meta_info_entry.json | 2 +- ...rty_heat_capacity_c_v.meta_info_entry.json | 2 +- .../van_der_waals_method.meta_info_entry.json | 6 +- .../xc_functional.meta_info_entry.json | 10 +- .../xc_functional_name.meta_info_entry.json | 10 +- ...functional_parameters.meta_info_entry.json | 12 +- .../xc_functional_weight.meta_info_entry.json | 14 +- .../xc_method.meta_info_entry.json | 10 +- .../xc_method_current.meta_info_entry.json | 16 +- 133 files changed, 1902 insertions(+), 1902 deletions(-) diff --git a/meta_info/meta_dictionary/atomic_data.meta_dictionary.json b/meta_info/meta_dictionary/atomic_data.meta_dictionary.json index 97582ea..9758716 100644 --- a/meta_info/meta_dictionary/atomic_data.meta_dictionary.json +++ b/meta_info/meta_dictionary/atomic_data.meta_dictionary.json @@ -352,7 +352,7 @@ "meta_units":"", "shortname":"index_d" },{ - "meta_name":"atomic_reference_DOI", + "meta_name":"atomic_reference_doi", "meta_type":"type-value", "meta_description":[ "Reference for associated atomic property ", diff --git a/meta_info/meta_dictionary/castep.meta_dictionary.json b/meta_info/meta_dictionary/castep.meta_dictionary.json index 94854cf..9f30d4e 100644 --- a/meta_info/meta_dictionary/castep.meta_dictionary.json +++ b/meta_info/meta_dictionary/castep.meta_dictionary.json @@ -249,7 +249,7 @@ "meta_name":"x_castep_correction_energy", "meta_type":"type-value", "meta_description":"correlation energy", - "meta_parent_section":"x_castep_section_DFT_SEDC", + "meta_parent_section":"x_castep_section_dft_sedc", "meta_data_type":"float", "meta_repeats":true },{ @@ -270,7 +270,7 @@ "meta_name":"x_castep_de_atom", "meta_type":"type-value", "meta_description":"dE/atom", - "meta_parent_section":"x_castep_section_DFT_SEDC", + "meta_parent_section":"x_castep_section_dft_sedc", "meta_data_type":"float", "meta_repeats":true },{ @@ -289,26 +289,26 @@ "meta_name":"x_castep_dfmax_atom", "meta_type":"type-value", "meta_description":"dfmax/atom", - "meta_parent_section":"x_castep_section_DFT_SEDC", + "meta_parent_section":"x_castep_section_dft_sedc", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_castep_DFPT_solver_method", + "meta_name":"x_castep_dfpt_solver_method", "meta_type":"type-value", "meta_description":"Phonon DFPT solver method", "meta_parent_section":"x_castep_section_phonons", "meta_data_type":"string" },{ - "meta_name":"x_castep_disp_corrected_energy_total_T0", + "meta_name":"x_castep_disp_corrected_energy_total_t0", "meta_type":"type-value", "meta_description":"dispersion corrected zero point", - "meta_parent_section":"x_castep_section_DFT_SEDC", + "meta_parent_section":"x_castep_section_dft_sedc", "meta_data_type":"float" },{ "meta_name":"x_castep_disp_method_name", "meta_type":"type-value", "meta_description":"Name type", - "meta_parent_section":"x_castep_section_van_der_Waals_parameters", + "meta_parent_section":"x_castep_section_van_der_waals_parameters", "meta_data_type":"string" },{ "meta_name":"x_castep_elec_methd", @@ -350,7 +350,7 @@ "meta_name":"x_castep_frame_energy_free", "meta_type":"type-value", "meta_description":"energy_free", - "meta_parent_section":"x_castep_section_SCF_iteration_frame", + "meta_parent_section":"x_castep_section_scf_iteration_frame", "meta_data_type":"float" },{ "meta_name":"x_castep_frame_energy_tolerance", @@ -359,10 +359,10 @@ "meta_parent_section":"section_sampling_method", "meta_data_type":"float" },{ - "meta_name":"x_castep_frame_energy_total_T0", + "meta_name":"x_castep_frame_energy_total_t0", "meta_type":"type-value", "meta_description":"energy_free_corrected_for_finite_basis", - "meta_parent_section":"x_castep_section_SCF_iteration_frame", + "meta_parent_section":"x_castep_section_scf_iteration_frame", "meta_data_type":"float" },{ "meta_name":"x_castep_frame_pressure", @@ -374,7 +374,7 @@ "meta_name":"x_castep_frame_time", "meta_type":"type-value", "meta_description":"CASTEP_store_t_md_frame", - "meta_parent_section":"x_castep_section_SCF_iteration_frame", + "meta_parent_section":"x_castep_section_scf_iteration_frame", "meta_data_type":"float" },{ "meta_name":"x_castep_frame_time_0", @@ -386,7 +386,7 @@ "meta_name":"x_castep_frame_time_scf_iteration_wall_end", "meta_type":"type-value", "meta_description":"energy_frame_wall_end_time", - "meta_parent_section":"x_castep_section_SCF_iteration_frame", + "meta_parent_section":"x_castep_section_scf_iteration_frame", "meta_data_type":"string" },{ "meta_name":"x_castep_frequency", @@ -719,40 +719,40 @@ "meta_dimension_symbolic":"number_of_atoms" }] },{ - "meta_name":"x_castep_Parameter_d", + "meta_name":"x_castep_parameter_d", "meta_type":"type-value", "meta_description":"Parameter for dispersion method G06", - "meta_parent_section":"x_castep_section_van_der_Waals_parameters", + "meta_parent_section":"x_castep_section_van_der_waals_parameters", "meta_data_type":"float" },{ - "meta_name":"x_castep_Parameter_LAMBDA", + "meta_name":"x_castep_parameter_lambda", "meta_type":"type-value", "meta_description":"Parameter for dispersion method OBS", - "meta_parent_section":"x_castep_section_van_der_Waals_parameters", + "meta_parent_section":"x_castep_section_van_der_waals_parameters", "meta_data_type":"float" },{ - "meta_name":"x_castep_Parameter_n", + "meta_name":"x_castep_parameter_n", "meta_type":"type-value", "meta_description":"Parameter for dispersion method OBS", - "meta_parent_section":"x_castep_section_van_der_Waals_parameters", + "meta_parent_section":"x_castep_section_van_der_waals_parameters", "meta_data_type":"float" },{ - "meta_name":"x_castep_Parameter_s6", + "meta_name":"x_castep_parameter_s6", "meta_type":"type-value", "meta_description":"Parameter for dispersion method G06", - "meta_parent_section":"x_castep_section_van_der_Waals_parameters", + "meta_parent_section":"x_castep_section_van_der_waals_parameters", "meta_data_type":"float" },{ - "meta_name":"x_castep_Parameter_sR", + "meta_name":"x_castep_parameter_sr", "meta_type":"type-value", "meta_description":"Parameter for dispersion method TS", - "meta_parent_section":"x_castep_section_van_der_Waals_parameters", + "meta_parent_section":"x_castep_section_van_der_waals_parameters", "meta_data_type":"float" },{ - "meta_name":"x_castep_PBC_image_inter_corr", + "meta_name":"x_castep_pbc_image_inter_corr", "meta_type":"type-value", "meta_description":"PBC image interaction corr.", - "meta_parent_section":"x_castep_section_DFT_SEDC", + "meta_parent_section":"x_castep_section_dft_sedc", "meta_data_type":"float" },{ "meta_name":"x_castep_phonon_cycles", @@ -842,16 +842,16 @@ "meta_parent_section":"x_castep_section_relativity_treatment", "meta_data_type":"string" },{ - "meta_name":"x_castep_SCF_frame_energy", + "meta_name":"x_castep_scf_frame_energy", "meta_type":"type-value", "meta_description":"energy_frame_iterations", - "meta_parent_section":"x_castep_section_SCF_iteration_frame", + "meta_parent_section":"x_castep_section_scf_iteration_frame", "meta_data_type":"string" },{ - "meta_name":"x_castep_SCF_frame_energy_gain", + "meta_name":"x_castep_scf_frame_energy_gain", "meta_type":"type-value", "meta_description":"energy_frame_iterations_gain", - "meta_parent_section":"x_castep_section_SCF_iteration_frame", + "meta_parent_section":"x_castep_section_scf_iteration_frame", "meta_data_type":"string" },{ "meta_name":"x_castep_scf_ts_iteration_energy", @@ -866,7 +866,7 @@ "meta_parent_section":"x_castep_section_ts_scf_iteration", "meta_data_type":"float" },{ - "meta_name":"x_castep_scf_ts_T0", + "meta_name":"x_castep_scf_ts_t0", "meta_type":"type-value", "meta_description":"SCF_ts_energy T0 free", "meta_parent_section":"x_castep_section_ts_scf", @@ -953,7 +953,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_castep_section_DFT_SEDC", + "meta_name":"x_castep_section_dft_sedc", "meta_type":"type-section", "meta_description":"-", "meta_parent_section":"section_single_configuration_calculation", @@ -1079,7 +1079,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_castep_section_SCF_iteration_frame", + "meta_name":"x_castep_section_scf_iteration_frame", "meta_type":"type-section", "meta_description":"-", "meta_parent_section":"section_run", @@ -1198,7 +1198,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_castep_section_van_der_Waals_parameters", + "meta_name":"x_castep_section_van_der_waals_parameters", "meta_type":"type-section", "meta_description":"-", "meta_parent_section":"section_run", @@ -1215,7 +1215,7 @@ "meta_name":"x_castep_shell", "meta_type":"type-value", "meta_description":"shell", - "meta_parent_section":"x_castep_section_DFT_SEDC", + "meta_parent_section":"x_castep_section_dft_sedc", "meta_data_type":"int", "meta_repeats":true },{ @@ -1434,7 +1434,7 @@ "meta_name":"x_castep_structure_energy_corr", "meta_type":"type-value", "meta_description":"structure energy correction", - "meta_parent_section":"x_castep_section_DFT_SEDC", + "meta_parent_section":"x_castep_section_dft_sedc", "meta_data_type":"float" },{ "meta_name":"x_castep_tddft_approximation", @@ -1554,7 +1554,7 @@ "meta_name":"x_castep_total_dispersion_corrected_free_energy", "meta_type":"type-value", "meta_description":"total_dispersion_corrected_free_energy", - "meta_parent_section":"x_castep_section_DFT_SEDC", + "meta_parent_section":"x_castep_section_dft_sedc", "meta_data_type":"float" },{ "meta_name":"x_castep_total_energy_corrected_for_finite_basis", @@ -1572,13 +1572,13 @@ "meta_name":"x_castep_total_energy_correction", "meta_type":"type-value", "meta_description":"total energy correction", - "meta_parent_section":"x_castep_section_DFT_SEDC", + "meta_parent_section":"x_castep_section_dft_sedc", "meta_data_type":"float" },{ "meta_name":"x_castep_total_fmax_correction", "meta_type":"type-value", "meta_description":"correction F max ev/A", - "meta_parent_section":"x_castep_section_DFT_SEDC", + "meta_parent_section":"x_castep_section_dft_sedc", "meta_data_type":"float" },{ "meta_name":"x_castep_total_orbital", diff --git a/meta_info/meta_dictionary/common.meta_dictionary.json b/meta_info/meta_dictionary/common.meta_dictionary.json index da9bf14..9314e37 100644 --- a/meta_info/meta_dictionary/common.meta_dictionary.json +++ b/meta_info/meta_dictionary/common.meta_dictionary.json @@ -184,7 +184,7 @@ "meta_parent_section":"section_dft_plus_u_orbital", "meta_data_type":"int" },{ - "meta_name":"dft_plus_u_orbital_J", + "meta_name":"dft_plus_u_orbital_j", "meta_type":"type-value", "meta_description":[ "DFT+U-orbital setting: value J (exchange ", @@ -202,7 +202,7 @@ "meta_parent_section":"section_dft_plus_u_orbital", "meta_data_type":"string" },{ - "meta_name":"dft_plus_u_orbital_U", + "meta_name":"dft_plus_u_orbital_u", "meta_type":"type-value", "meta_description":[ "DFT+U-orbital setting: value U (on-site Coulomb ", @@ -212,7 +212,7 @@ "energy_value"], "meta_data_type":"float" },{ - "meta_name":"dft_plus_u_orbital_U_effective", + "meta_name":"dft_plus_u_orbital_u_effective", "meta_type":"type-value", "meta_description":[ "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses ", @@ -232,7 +232,7 @@ "meta_parent_section":"section_method", "meta_data_type":"string" },{ - "meta_name":"energy_C_mGGA", + "meta_name":"energy_c_mgga", "meta_type":"type-value", "meta_description":[ "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the ", @@ -240,7 +240,7 @@ "not scaled due to exact-exchange mixing)."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "energy_type_C"], + "energy_type_c"], "meta_data_type":"float", "meta_units":"J" },{ @@ -334,7 +334,7 @@ }], "meta_units":"J" },{ - "meta_name":"energy_X_mGGA", + "meta_name":"energy_x_mgga", "meta_type":"type-value", "meta_description":[ "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the ", @@ -342,11 +342,11 @@ "not scaled due to exact-exchange mixing)."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "energy_type_X"], + "energy_type_x"], "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"energy_X_mGGA_scaled", + "meta_name":"energy_x_mgga_scaled", "meta_type":"type-value", "meta_description":[ "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the ", @@ -565,7 +565,7 @@ "meta_dimension_symbolic":"number_of_eigenvalues" }] },{ - "meta_name":"gw_screened_Coulomb", + "meta_name":"gw_screened_coulomb", "meta_type":"type-value", "meta_description":[ "Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - ", @@ -659,7 +659,7 @@ "meta_type":"type-value", "meta_description":[ "Exchange-correlation functional of the ground-state calculation. See ", - "XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wiki", + "xc_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wiki", "s/metainfo/XC-functional"], "meta_parent_section":"section_method", "meta_data_type":"string" @@ -1236,7 +1236,7 @@ "meta_data_type":"reference", "meta_referenced_section":"section_topology" },{ - "meta_name":"soap_angular_basis_L", + "meta_name":"soap_angular_basis_l", "meta_type":"type-value", "meta_description":"angular basis L", "meta_parent_section":"section_soap", diff --git a/meta_info/meta_dictionary/cp2k_general.meta_dictionary.json b/meta_info/meta_dictionary/cp2k_general.meta_dictionary.json index 8905195..844a0ab 100644 --- a/meta_info/meta_dictionary/cp2k_general.meta_dictionary.json +++ b/meta_info/meta_dictionary/cp2k_general.meta_dictionary.json @@ -245,13 +245,13 @@ "meta_name":"x_cp2k_energy_total_scf_iteration", "meta_type":"type-value", "meta_description":[ - "Total electronic energy calculated with XC_method during the self-consistent ", + "Total electronic energy calculated with xc_method during the self-consistent ", "field (SCF) iterations."], "meta_parent_section":"x_cp2k_section_scf_iteration", "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"x_cp2k_energy_XC_scf_iteration", + "meta_name":"x_cp2k_energy_xc_scf_iteration", "meta_type":"type-value", "meta_description":[ "Exchange-correlation (XC) energy during the self-consistent field (SCF) ", @@ -1113,7 +1113,7 @@ "meta_description":"D2 settings.", "meta_parent_section":"x_cp2k_section_vdw_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_repeats":true, "meta_context_identifier":[] },{ @@ -1122,7 +1122,7 @@ "meta_description":"D3 settings.", "meta_parent_section":"x_cp2k_section_vdw_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_repeats":true, "meta_context_identifier":[] },{ @@ -1131,7 +1131,7 @@ "meta_description":"Contains element-specific Van der Waals settings.", "meta_parent_section":"x_cp2k_section_vdw_d2_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_repeats":true, "meta_context_identifier":[] },{ @@ -1140,7 +1140,7 @@ "meta_description":"Van der Waals settings.", "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_repeats":true, "meta_context_identifier":[] },{ @@ -1276,7 +1276,7 @@ "meta_description":"Name of the BJ damping method.", "meta_parent_section":"x_cp2k_section_vdw_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"string" },{ "meta_name":"x_cp2k_vdw_cn_cutoff", @@ -1284,7 +1284,7 @@ "meta_description":"Cutoff for CN calculation.", "meta_parent_section":"x_cp2k_section_vdw_d3_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"float" },{ "meta_name":"x_cp2k_vdw_cutoff_radius", @@ -1292,7 +1292,7 @@ "meta_description":"Cutoff radius of the van der Waals method.", "meta_parent_section":"x_cp2k_section_vdw_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"string" },{ "meta_name":"x_cp2k_vdw_damping_factor", @@ -1302,7 +1302,7 @@ "method."], "meta_parent_section":"x_cp2k_section_vdw_d2_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"string" },{ "meta_name":"x_cp2k_vdw_name", @@ -1310,7 +1310,7 @@ "meta_description":"Name of the van der Waals method.", "meta_parent_section":"x_cp2k_section_vdw_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"string" },{ "meta_name":"x_cp2k_vdw_parameter_c6", @@ -1318,7 +1318,7 @@ "meta_description":"C6 parameter.", "meta_parent_section":"x_cp2k_section_vdw_element_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"float" },{ "meta_name":"x_cp2k_vdw_parameter_element_name", @@ -1326,7 +1326,7 @@ "meta_description":"Name of the element.", "meta_parent_section":"x_cp2k_section_vdw_element_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"string" },{ "meta_name":"x_cp2k_vdw_parameter_radius", @@ -1334,7 +1334,7 @@ "meta_description":"Radius parameter.", "meta_parent_section":"x_cp2k_section_vdw_element_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"float" },{ "meta_name":"x_cp2k_vdw_s6_scaling_factor", @@ -1342,7 +1342,7 @@ "meta_description":"S6 scaling factor.", "meta_parent_section":"x_cp2k_section_vdw_d3_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"float" },{ "meta_name":"x_cp2k_vdw_s8_scaling_factor", @@ -1350,7 +1350,7 @@ "meta_description":"S8 scaling factor.", "meta_parent_section":"x_cp2k_section_vdw_d3_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"float" },{ "meta_name":"x_cp2k_vdw_scaling_factor", @@ -1358,7 +1358,7 @@ "meta_description":"Scaling factor.", "meta_parent_section":"x_cp2k_section_vdw_d2_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"float" },{ "meta_name":"x_cp2k_vdw_sr6_scaling_factor", @@ -1366,7 +1366,7 @@ "meta_description":"SR6 scaling factor.", "meta_parent_section":"x_cp2k_section_vdw_d3_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"float" },{ "meta_name":"x_cp2k_vdw_type", @@ -1374,7 +1374,7 @@ "meta_description":"Type of the van der Waals method.", "meta_parent_section":"x_cp2k_section_vdw_settings", "meta_abstract_types":[ - "settings_van_der_Waals"], + "settings_van_der_waals"], "meta_data_type":"string" }] } diff --git a/meta_info/meta_dictionary/cpmd_general.meta_dictionary.json b/meta_info/meta_dictionary/cpmd_general.meta_dictionary.json index 4b60cfa..e73dd94 100644 --- a/meta_info/meta_dictionary/cpmd_general.meta_dictionary.json +++ b/meta_info/meta_dictionary/cpmd_general.meta_dictionary.json @@ -388,19 +388,19 @@ "meta_data_type":"float", "unit":"K" },{ - "meta_name":"x_cpmd_lattice_vector_A1", + "meta_name":"x_cpmd_lattice_vector_a1", "meta_type":"type-value", "meta_description":"Lattice vector A1", "meta_parent_section":"x_cpmd_section_supercell", "meta_data_type":"string" },{ - "meta_name":"x_cpmd_lattice_vector_A2", + "meta_name":"x_cpmd_lattice_vector_a2", "meta_type":"type-value", "meta_description":"Lattice vector A2", "meta_parent_section":"x_cpmd_section_supercell", "meta_data_type":"string" },{ - "meta_name":"x_cpmd_lattice_vector_A3", + "meta_name":"x_cpmd_lattice_vector_a3", "meta_type":"type-value", "meta_description":"Lattice vector A3", "meta_parent_section":"x_cpmd_section_supercell", @@ -472,19 +472,19 @@ "meta_parent_section":"x_cpmd_section_supercell", "meta_data_type":"string" },{ - "meta_name":"x_cpmd_reciprocal_lattice_vector_B1", + "meta_name":"x_cpmd_reciprocal_lattice_vector_b1", "meta_type":"type-value", "meta_description":"Reciprocal lattice vector B1", "meta_parent_section":"x_cpmd_section_supercell", "meta_data_type":"string" },{ - "meta_name":"x_cpmd_reciprocal_lattice_vector_B2", + "meta_name":"x_cpmd_reciprocal_lattice_vector_b2", "meta_type":"type-value", "meta_description":"Reciprocal lattice vector B2", "meta_parent_section":"x_cpmd_section_supercell", "meta_data_type":"string" },{ - "meta_name":"x_cpmd_reciprocal_lattice_vector_B3", + "meta_name":"x_cpmd_reciprocal_lattice_vector_b3", "meta_type":"type-value", "meta_description":"Reciprocal lattice vector B3", "meta_parent_section":"x_cpmd_section_supercell", diff --git a/meta_info/meta_dictionary/dftb_plus.meta_dictionary.json b/meta_info/meta_dictionary/dftb_plus.meta_dictionary.json index 9d810a3..91f752b 100644 --- a/meta_info/meta_dictionary/dftb_plus.meta_dictionary.json +++ b/meta_info/meta_dictionary/dftb_plus.meta_dictionary.json @@ -33,42 +33,42 @@ "energy_total_potential"], "meta_data_type":"float" },{ - "meta_name":"x_dftbp_atom_forces_X", + "meta_name":"x_dftbp_atom_forces_x", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_dftbp_atom_forces_Y", + "meta_name":"x_dftbp_atom_forces_y", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_dftbp_atom_forces_Z", + "meta_name":"x_dftbp_atom_forces_z", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_dftbp_atom_positions_X", + "meta_name":"x_dftbp_atom_positions_x", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_system", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_dftbp_atom_positions_Y", + "meta_name":"x_dftbp_atom_positions_y", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_system", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_dftbp_atom_positions_Z", + "meta_name":"x_dftbp_atom_positions_z", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_system", diff --git a/meta_info/meta_dictionary/elastic.meta_dictionary.json b/meta_info/meta_dictionary/elastic.meta_dictionary.json index 38bf6ca..4c66e82 100644 --- a/meta_info/meta_dictionary/elastic.meta_dictionary.json +++ b/meta_info/meta_dictionary/elastic.meta_dictionary.json @@ -126,27 +126,27 @@ "meta_dimension_symbolic":"x_elastic_number_of_deformations" }] },{ - "meta_name":"x_elastic_Hill_bulk_modulus", + "meta_name":"x_elastic_hill_bulk_modulus", "meta_type":"type-value", "meta_description":"Hill bulk modulus", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float", "meta_units":"Pa" },{ - "meta_name":"x_elastic_Hill_Poisson_ratio", + "meta_name":"x_elastic_hill_poisson_ratio", "meta_type":"type-value", "meta_description":"Hill Poisson ratio", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_name":"x_elastic_Hill_shear_modulus", + "meta_name":"x_elastic_hill_shear_modulus", "meta_type":"type-value", "meta_description":"Hill shear modulus", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float", "meta_units":"Pa" },{ - "meta_name":"x_elastic_Hill_Young_modulus", + "meta_name":"x_elastic_hill_young_modulus", "meta_type":"type-value", "meta_description":"Hill Young modulus", "meta_parent_section":"section_single_configuration_calculation", @@ -178,27 +178,27 @@ "meta_parent_section":"section_method", "meta_data_type":"int" },{ - "meta_name":"x_elastic_Reuss_bulk_modulus", + "meta_name":"x_elastic_reuss_bulk_modulus", "meta_type":"type-value", "meta_description":"Reuss bulk modulus", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float", "meta_units":"Pa" },{ - "meta_name":"x_elastic_Reuss_Poisson_ratio", + "meta_name":"x_elastic_reuss_poisson_ratio", "meta_type":"type-value", "meta_description":"Reuss Poisson ratio", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_name":"x_elastic_Reuss_shear_modulus", + "meta_name":"x_elastic_reuss_shear_modulus", "meta_type":"type-value", "meta_description":"Reuss shear modulus", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float", "meta_units":"Pa" },{ - "meta_name":"x_elastic_Reuss_Young_modulus", + "meta_name":"x_elastic_reuss_young_modulus", "meta_type":"type-value", "meta_description":"Reuss Young modulus", "meta_parent_section":"section_single_configuration_calculation", @@ -254,7 +254,7 @@ "meta_parent_section":"x_elastic_section_strain_diagrams", "meta_data_type":"int" },{ - "meta_name":"x_elastic_strain_diagram_stress_Voigt_component", + "meta_name":"x_elastic_strain_diagram_stress_voigt_component", "meta_type":"type-value", "meta_description":[ "Voigt component of the deformation for the stress ", @@ -291,27 +291,27 @@ "meta_parent_section":"section_system", "meta_data_type":"float" },{ - "meta_name":"x_elastic_Voigt_bulk_modulus", + "meta_name":"x_elastic_voigt_bulk_modulus", "meta_type":"type-value", "meta_description":"Voigt bulk modulus", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float", "meta_units":"Pa" },{ - "meta_name":"x_elastic_Voigt_Poisson_ratio", + "meta_name":"x_elastic_voigt_poisson_ratio", "meta_type":"type-value", "meta_description":"Voigt Poisson ratio", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_name":"x_elastic_Voigt_shear_modulus", + "meta_name":"x_elastic_voigt_shear_modulus", "meta_type":"type-value", "meta_description":"Voigt shear modulus", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float", "meta_units":"Pa" },{ - "meta_name":"x_elastic_Voigt_Young_modulus", + "meta_name":"x_elastic_voigt_young_modulus", "meta_type":"type-value", "meta_description":"Voigt Young modulus", "meta_parent_section":"section_single_configuration_calculation", @@ -369,7 +369,7 @@ "meta_repeats":true, "meta_units":"m" },{ - "meta_name":"x_elastic_wien2k_atomic_number_Z", + "meta_name":"x_elastic_wien2k_atomic_number_z", "meta_type":"type-value", "meta_description":"wien2k: atomic number Z", "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms", @@ -392,21 +392,21 @@ "meta_parent_section":"section_system", "meta_data_type":"int" },{ - "meta_name":"x_elastic_wien2k_NPT", + "meta_name":"x_elastic_wien2k_npt", "meta_type":"type-value", "meta_description":"wien2k: number of radial mesh points", "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms", "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_elastic_wien2k_R0", + "meta_name":"x_elastic_wien2k_r0", "meta_type":"type-value", "meta_description":"wien2k: first radial mesh point", "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_elastic_wien2k_RMT", + "meta_name":"x_elastic_wien2k_rmt", "meta_type":"type-value", "meta_description":[ "wien2k: atomic sphere radius (muffin-tin ", @@ -424,7 +424,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_elastic_wien2k_system_nameIn", + "meta_name":"x_elastic_wien2k_system_namein", "meta_type":"type-value", "meta_description":[ "wien2k: user given name for this system given in the struct ", diff --git a/meta_info/meta_dictionary/exciting.meta_dictionary.json b/meta_info/meta_dictionary/exciting.meta_dictionary.json index cd65d22..787b371 100644 --- a/meta_info/meta_dictionary/exciting.meta_dictionary.json +++ b/meta_info/meta_dictionary/exciting.meta_dictionary.json @@ -77,7 +77,7 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_name":"x_exciting_atom_HF_forces", + "meta_name":"x_exciting_atom_hf_forces", "meta_type":"type-value", "meta_description":[ "HF correction to the Force acting on the ", @@ -91,7 +91,7 @@ }], "meta_units":"N" },{ - "meta_name":"x_exciting_atom_HF_forces_x", + "meta_name":"x_exciting_atom_hf_forces_x", "meta_type":"type-value", "meta_description":[ "x-component of the HF Force acting on the ", @@ -99,7 +99,7 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_name":"x_exciting_atom_HF_forces_y", + "meta_name":"x_exciting_atom_hf_forces_y", "meta_type":"type-value", "meta_description":[ "y-component of the HF Force acting on the ", @@ -107,7 +107,7 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_name":"x_exciting_atom_HF_forces_z", + "meta_name":"x_exciting_atom_hf_forces_z", "meta_type":"type-value", "meta_description":[ "z-component of the HF Force acting on the ", @@ -115,7 +115,7 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_name":"x_exciting_atom_IBS_forces", + "meta_name":"x_exciting_atom_ibs_forces", "meta_type":"type-value", "meta_description":[ "IBS correction to the Force acting on the ", @@ -129,7 +129,7 @@ }], "meta_units":"N" },{ - "meta_name":"x_exciting_atom_IBS_forces_x", + "meta_name":"x_exciting_atom_ibs_forces_x", "meta_type":"type-value", "meta_description":[ "x-component of the IBS correction to the Force acting on the ", @@ -137,7 +137,7 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_name":"x_exciting_atom_IBS_forces_y", + "meta_name":"x_exciting_atom_ibs_forces_y", "meta_type":"type-value", "meta_description":[ "y-component of the IBS correction to the Force acting on the ", @@ -145,7 +145,7 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_name":"x_exciting_atom_IBS_forces_z", + "meta_name":"x_exciting_atom_ibs_forces_z", "meta_type":"type-value", "meta_description":[ "z-component of the IBS correction to the Force acting on the ", @@ -533,7 +533,7 @@ "to public metadata electronic_structure_method"], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_XC"], + "settings_xc"], "meta_data_type":"string" },{ "meta_name":"x_exciting_empty_states", @@ -820,7 +820,7 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"x_exciting_IBS_force_convergence_scf_iteration", + "meta_name":"x_exciting_ibs_force_convergence_scf_iteration", "meta_type":"type-value", "meta_description":"exciting IBS force convergence", "meta_parent_section":"section_scf_iteration", @@ -908,7 +908,7 @@ "meta_data_type":"float", "meta_units":"N" },{ - "meta_name":"x_exciting_MT_external_magnetic_field_atom_number", + "meta_name":"x_exciting_mt_external_magnetic_field_atom_number", "meta_type":"type-value", "meta_description":[ "number to identify the atoms of a species on which a magnetic field is ", @@ -917,21 +917,21 @@ "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_exciting_MT_external_magnetic_field_x", + "meta_name":"x_exciting_mt_external_magnetic_field_x", "meta_type":"type-value", "meta_description":"x component of the magnetic field", "meta_parent_section":"x_exciting_section_atoms_group", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_exciting_MT_external_magnetic_field_y", + "meta_name":"x_exciting_mt_external_magnetic_field_y", "meta_type":"type-value", "meta_description":"y component of the magnetic field", "meta_parent_section":"x_exciting_section_atoms_group", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_exciting_MT_external_magnetic_field_z", + "meta_name":"x_exciting_mt_external_magnetic_field_z", "meta_type":"type-value", "meta_description":"z component of the magnetic field", "meta_parent_section":"x_exciting_section_atoms_group", @@ -1245,14 +1245,14 @@ "scf_info"], "meta_data_type":"float" },{ - "meta_name":"x_exciting_total_MT_charge", + "meta_name":"x_exciting_total_mt_charge", "meta_type":"type-value", "meta_description":"Total charge in muffin-tins", "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float", "meta_units":"C" },{ - "meta_name":"x_exciting_total_MT_charge_scf_iteration", + "meta_name":"x_exciting_total_mt_charge_scf_iteration", "meta_type":"type-value", "meta_description":"Total charge in muffin-tins", "meta_parent_section":"section_scf_iteration", @@ -1341,7 +1341,7 @@ "meta_parent_section":"x_exciting_section_xc", "meta_data_type":"int" },{ - "meta_name":"x_exciting_XC_potential", + "meta_name":"x_exciting_xc_potential", "meta_type":"type-value", "meta_description":"XC potential final", "meta_parent_section":"section_single_configuration_calculation", @@ -1350,7 +1350,7 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"x_exciting_XC_potential_scf_iteration", + "meta_name":"x_exciting_xc_potential_scf_iteration", "meta_type":"type-value", "meta_description":"XC potential", "meta_parent_section":"section_scf_iteration", @@ -1761,7 +1761,7 @@ "meta_type":"type-value", "meta_description":[ "Exchange-correlation functional of the ground-state calculation. See ", - "XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wiki", + "xc_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wiki", "s/metainfo/XC-functional"], "meta_parent_section":"section_method", "meta_data_type":"string" diff --git a/meta_info/meta_dictionary/fhi_aims.meta_dictionary.json b/meta_info/meta_dictionary/fhi_aims.meta_dictionary.json index 8a8bf94..8496933 100644 --- a/meta_info/meta_dictionary/fhi_aims.meta_dictionary.json +++ b/meta_info/meta_dictionary/fhi_aims.meta_dictionary.json @@ -74,10 +74,10 @@ "meta_parent_section":"section_atom_projected_dos", "meta_data_type":"string" },{ - "meta_name":"x_fhi_aims_atom_type_vdW", + "meta_name":"x_fhi_aims_atom_type_vdw", "meta_type":"type-value", "meta_description":"-", - "meta_parent_section":"x_fhi_aims_section_vdW_TS", + "meta_parent_section":"x_fhi_aims_section_vdw_ts", "meta_data_type":"string", "meta_repeats":true },{ @@ -111,289 +111,289 @@ "meta_parent_section":"section_k_band", "meta_data_type":"int" },{ - "meta_name":"x_fhi_aims_controlIn_angular_grids_method", + "meta_name":"x_fhi_aims_controlin_angular_grids_method", "meta_type":"type-value", "meta_description":"angular grids method (specifed or auto)", - "meta_parent_section":"x_fhi_aims_section_controlIn_basis_set", + "meta_parent_section":"x_fhi_aims_section_controlin_basis_set", "meta_abstract_types":[ - "x_fhi_aims_controlIn_method"], + "x_fhi_aims_controlin_method"], "meta_data_type":"string" },{ - "meta_name":"x_fhi_aims_controlIn_basis_dep_cutoff", + "meta_name":"x_fhi_aims_controlin_basis_dep_cutoff", "meta_type":"type-value", "meta_description":"cutoff for the dependent basis", - "meta_parent_section":"x_fhi_aims_section_controlIn_basis_set", + "meta_parent_section":"x_fhi_aims_section_controlin_basis_set", "meta_abstract_types":[ - "x_fhi_aims_controlIn_method"], + "x_fhi_aims_controlin_method"], "meta_data_type":"float" },{ - "meta_name":"x_fhi_aims_controlIn_basis_func_l", + "meta_name":"x_fhi_aims_controlin_basis_func_l", "meta_type":"type-value", "meta_description":"-", - 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"energy_type_X"], + "energy_type_x"], "meta_data_type":"float", "meta_units":"J" },{ "meta_name":"x_fhi_aims_free_atom_volume", "meta_type":"type-value", "meta_description":"-", - "meta_parent_section":"x_fhi_aims_section_vdW_TS", + "meta_parent_section":"x_fhi_aims_section_vdw_ts", "meta_data_type":"float", "meta_repeats":true },{ @@ -1148,14 +1148,14 @@ "meta_name":"x_fhi_aims_hirschfeld_charge", "meta_type":"type-value", "meta_description":"-", - "meta_parent_section":"x_fhi_aims_section_vdW_TS", + "meta_parent_section":"x_fhi_aims_section_vdw_ts", "meta_data_type":"float", "meta_repeats":true },{ "meta_name":"x_fhi_aims_hirschfeld_volume", "meta_type":"type-value", "meta_description":"-", - "meta_parent_section":"x_fhi_aims_section_vdW_TS", + "meta_parent_section":"x_fhi_aims_section_vdw_ts", "meta_data_type":"float", "meta_repeats":true },{ @@ -1288,37 +1288,37 @@ "meta_repeats":true, "meta_units":"J" },{ - "meta_name":"x_fhi_aims_section_controlIn_basis_func", + "meta_name":"x_fhi_aims_section_controlin_basis_func", "meta_type":"type-section", "meta_description":[ "definition of a single basis function in the basis ", "set"], - "meta_parent_section":"x_fhi_aims_section_controlIn_basis_set", + "meta_parent_section":"x_fhi_aims_section_controlin_basis_set", "meta_abstract_types":[ - "x_fhi_aims_controlIn_method"], + "x_fhi_aims_controlin_method"], "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_controlIn_basis_set", + "meta_name":"x_fhi_aims_section_controlin_basis_set", "meta_type":"type-section", "meta_description":"-", "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_fhi_aims_controlIn_method"], + "x_fhi_aims_controlin_method"], "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_controlInOut_atom_species", + "meta_name":"x_fhi_aims_section_controlinout_atom_species", "meta_type":"type-section", "meta_description":"-", "meta_parent_section":"section_atom_type", "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_controlInOut_basis_func", + "meta_name":"x_fhi_aims_section_controlinout_basis_func", "meta_type":"type-section", "meta_description":"-", - "meta_parent_section":"x_fhi_aims_section_controlInOut_atom_species", + "meta_parent_section":"x_fhi_aims_section_controlinout_atom_species", "meta_repeats":true, "meta_context_identifier":[] },{ @@ -1345,7 +1345,7 @@ "meta_repeats":false, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_eigenvalues_group_perturbativeGW", + "meta_name":"x_fhi_aims_section_eigenvalues_group_perturbativegw", "meta_type":"type-section", "meta_description":[ "section for full list of eigenvalues for different spin and kpoints from a ", @@ -1354,12 +1354,12 @@ "meta_repeats":false, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_eigenvalues_group_ZORA", + "meta_name":"x_fhi_aims_section_eigenvalues_group_zora", "meta_type":"type-section", "meta_description":[ "section for full list of eigenvalues for different spin and kpoints of scaled ", "ZORA"], - "meta_parent_section":"x_fhi_aims_section_eigenvalues_ZORA", + "meta_parent_section":"x_fhi_aims_section_eigenvalues_zora", "meta_repeats":false, "meta_context_identifier":[] },{ @@ -1374,7 +1374,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_eigenvalues_list_perturbativeGW", + "meta_name":"x_fhi_aims_section_eigenvalues_list_perturbativegw", "meta_type":"type-section", "meta_description":[ "section for one list of eigenvalues from a perturbative GW ", @@ -1385,12 +1385,12 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_eigenvalues_list_ZORA", + "meta_name":"x_fhi_aims_section_eigenvalues_list_zora", "meta_type":"type-section", "meta_description":[ "section for one list of eigenvalues at specific kpoint and spin of scaled ", "ZORA"], - "meta_parent_section":"x_fhi_aims_section_eigenvalues_spin_ZORA", + "meta_parent_section":"x_fhi_aims_section_eigenvalues_spin_zora", "meta_repeats":true, "meta_context_identifier":[] },{ @@ -1403,25 +1403,25 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_eigenvalues_spin_perturbativeGW", + "meta_name":"x_fhi_aims_section_eigenvalues_spin_perturbativegw", "meta_type":"type-section", "meta_description":[ "section for one spin orientation from a perturbative GW ", "calculation"], - "meta_parent_section":"x_fhi_aims_section_eigenvalues_group_perturbativeGW", + "meta_parent_section":"x_fhi_aims_section_eigenvalues_group_perturbativegw", "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_eigenvalues_spin_ZORA", + "meta_name":"x_fhi_aims_section_eigenvalues_spin_zora", "meta_type":"type-section", "meta_description":[ "section for one spin orientation of scaled ", "ZORA"], - "meta_parent_section":"x_fhi_aims_section_eigenvalues_group_ZORA", + "meta_parent_section":"x_fhi_aims_section_eigenvalues_group_zora", "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_eigenvalues_ZORA", + "meta_name":"x_fhi_aims_section_eigenvalues_zora", "meta_type":"type-section", "meta_description":[ "section for gathering eigenvalues of scaled ", @@ -1430,7 +1430,7 @@ "meta_repeats":false, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_MD_detect", + "meta_name":"x_fhi_aims_section_md_detect", "meta_type":"type-section", "meta_description":[ " Section to detect MD immediately during parsing of ", @@ -1453,10 +1453,10 @@ "meta_repeats":false, "meta_context_identifier":[] },{ - "meta_name":"x_fhi_aims_section_vdW_TS", + "meta_name":"x_fhi_aims_section_vdw_ts", "meta_type":"type-section", "meta_description":"-", - "meta_parent_section":"x_fhi_aims_section_controlInOut_atom_species", + "meta_parent_section":"x_fhi_aims_section_controlinout_atom_species", "meta_repeats":true, "meta_context_identifier":[] },{ @@ -1493,10 +1493,10 @@ "meta_parent_section":"section_species_projected_dos", "meta_data_type":"string" },{ - "meta_name":"x_fhi_aims_vdW_energy_corr_TS", + "meta_name":"x_fhi_aims_vdw_energy_corr_ts", "meta_type":"type-value", "meta_description":"-", - "meta_parent_section":"x_fhi_aims_section_vdW_TS", + "meta_parent_section":"x_fhi_aims_section_vdw_ts", "meta_data_type":"float", "meta_repeats":true, "meta_units":"J" diff --git a/meta_info/meta_dictionary/fleur.meta_dictionary.json b/meta_info/meta_dictionary/fleur.meta_dictionary.json index 965a43e..0f25646 100644 --- a/meta_info/meta_dictionary/fleur.meta_dictionary.json +++ b/meta_info/meta_dictionary/fleur.meta_dictionary.json @@ -43,7 +43,7 @@ "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_fleur_atomic_number_Z", + "meta_name":"x_fleur_atomic_number_z", "meta_type":"type-value", "meta_description":"atomic number Z", "meta_parent_section":"x_fleur_section_equiv_atoms", @@ -71,7 +71,7 @@ "meta_name":"x_fleur_exch_pot", "meta_type":"type-value", "meta_description":"exchange-correlation potential, in out", - "meta_parent_section":"x_fleur_section_XC", + "meta_parent_section":"x_fleur_section_xc", "meta_data_type":"string" },{ "meta_name":"x_fleur_free_energy", @@ -83,7 +83,7 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"x_fleur_G_max", + "meta_name":"x_fleur_g_max", "meta_type":"type-value", "meta_description":"Gmax", "meta_parent_section":"section_system", @@ -273,7 +273,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_fleur_section_XC", + "meta_name":"x_fleur_section_xc", "meta_type":"type-section", "meta_description":"exchange-correlation potential", "meta_parent_section":"section_method", @@ -318,7 +318,7 @@ "meta_parent_section":"section_system", "meta_data_type":"string" },{ - "meta_name":"x_fleur_system_nameIn", + "meta_name":"x_fleur_system_namein", "meta_type":"type-value", "meta_description":[ "user given name for this system given in the inp ", @@ -428,7 +428,7 @@ "meta_description":[ "informaion on relativistic correction for the exchange-correlation potential, ", "in out"], - "meta_parent_section":"x_fleur_section_XC", + "meta_parent_section":"x_fleur_section_xc", "meta_data_type":"string" }] } diff --git a/meta_info/meta_dictionary/fplo.meta_dictionary.json b/meta_info/meta_dictionary/fplo.meta_dictionary.json index ac1a6f1..402a629 100644 --- a/meta_info/meta_dictionary/fplo.meta_dictionary.json +++ b/meta_info/meta_dictionary/fplo.meta_dictionary.json @@ -53,7 +53,7 @@ "meta_parent_section":"section_dft_plus_u_orbital", "meta_data_type":"string" },{ - "meta_name":"x_fplo_dft_plus_u_orbital_F0", + "meta_name":"x_fplo_dft_plus_u_orbital_f0", "meta_type":"type-value", "meta_description":[ "FPLO: Atom/Orbital dependent DFT+U property: value ", @@ -63,7 +63,7 @@ "energy_value"], "meta_data_type":"float" },{ - "meta_name":"x_fplo_dft_plus_u_orbital_F2", + "meta_name":"x_fplo_dft_plus_u_orbital_f2", "meta_type":"type-value", "meta_description":[ "FPLO: Atom/Orbital dependent DFT+U property: value ", @@ -73,7 +73,7 @@ "energy_value"], "meta_data_type":"float" },{ - "meta_name":"x_fplo_dft_plus_u_orbital_F4", + "meta_name":"x_fplo_dft_plus_u_orbital_f4", "meta_type":"type-value", "meta_description":[ "FPLO: Atom/Orbital dependent DFT+U property: value ", @@ -83,7 +83,7 @@ "energy_value"], "meta_data_type":"float" },{ - "meta_name":"x_fplo_dft_plus_u_orbital_F6", + "meta_name":"x_fplo_dft_plus_u_orbital_f6", "meta_type":"type-value", "meta_description":[ "FPLO: Atom/Orbital dependent DFT+U property: value ", diff --git a/meta_info/meta_dictionary/fplo_temporaries.meta_dictionary.json b/meta_info/meta_dictionary/fplo_temporaries.meta_dictionary.json index 4fcc1e7..b24eda4 100644 --- a/meta_info/meta_dictionary/fplo_temporaries.meta_dictionary.json +++ b/meta_info/meta_dictionary/fplo_temporaries.meta_dictionary.json @@ -110,7 +110,7 @@ "meta_parent_section":"section_method", "meta_data_type":"string" },{ - "meta_name":"x_fplo_t_dft_plus_u_species_subshell_F0", + "meta_name":"x_fplo_t_dft_plus_u_species_subshell_f0", "meta_type":"type-value", "meta_description":[ "Temporary storage for FPLO per species/(n,l)subshell DFT+U ", @@ -118,7 +118,7 @@ "meta_parent_section":"section_method", "meta_data_type":"float" },{ - "meta_name":"x_fplo_t_dft_plus_u_species_subshell_F2", + "meta_name":"x_fplo_t_dft_plus_u_species_subshell_f2", "meta_type":"type-value", "meta_description":[ "Temporary storage for FPLO per species/(n,l)subshell DFT+U ", @@ -126,7 +126,7 @@ "meta_parent_section":"section_method", "meta_data_type":"float" },{ - "meta_name":"x_fplo_t_dft_plus_u_species_subshell_F4", + "meta_name":"x_fplo_t_dft_plus_u_species_subshell_f4", "meta_type":"type-value", "meta_description":[ "Temporary storage for FPLO per species/(n,l)subshell DFT+U ", @@ -134,7 +134,7 @@ "meta_parent_section":"section_method", "meta_data_type":"float" },{ - "meta_name":"x_fplo_t_dft_plus_u_species_subshell_F6", + "meta_name":"x_fplo_t_dft_plus_u_species_subshell_f6", "meta_type":"type-value", "meta_description":[ "Temporary storage for FPLO per species/(n,l)subshell DFT+U ", @@ -142,7 +142,7 @@ "meta_parent_section":"section_method", "meta_data_type":"float" },{ - "meta_name":"x_fplo_t_dft_plus_u_species_subshell_J", + "meta_name":"x_fplo_t_dft_plus_u_species_subshell_j", "meta_type":"type-value", "meta_description":[ "Temporary storage for FPLO per species/(n,l)subshell DFT+U ", @@ -166,7 +166,7 @@ "meta_parent_section":"section_method", "meta_data_type":"string" },{ - "meta_name":"x_fplo_t_dft_plus_u_species_subshell_U", + "meta_name":"x_fplo_t_dft_plus_u_species_subshell_u", "meta_type":"type-value", "meta_description":[ "Temporary storage for FPLO per species/(n,l)subshell DFT+U ", diff --git a/meta_info/meta_dictionary/gamess.meta_dictionary.json b/meta_info/meta_dictionary/gamess.meta_dictionary.json index 63dd7a8..d9646bd 100644 --- a/meta_info/meta_dictionary/gamess.meta_dictionary.json +++ b/meta_info/meta_dictionary/gamess.meta_dictionary.json @@ -265,7 +265,7 @@ "meta_type":"type-value", "meta_description":[ "Final value of the total electronic energy calculated with the method described ", - "in XC_method."], + "in xc_method."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ "scf_info"], @@ -276,7 +276,7 @@ "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":[ @@ -606,7 +606,7 @@ "meta_description":[ "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the ", "total spin. It is an integer value. This value is not necessarly the value ", - "obtained at the end of the calculation. See spin_S2 for the converged value of ", + "obtained at the end of the calculation. See spin_s2 for the converged value of ", "the spin moment."], "meta_parent_section":"section_system", "meta_data_type":"int" diff --git a/meta_info/meta_dictionary/gaussian.meta_dictionary.json b/meta_info/meta_dictionary/gaussian.meta_dictionary.json index fe8fcc0..4a9d128 100644 --- a/meta_info/meta_dictionary/gaussian.meta_dictionary.json +++ b/meta_info/meta_dictionary/gaussian.meta_dictionary.json @@ -332,7 +332,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_gaussian_after_annihilation_spin_S2", + "meta_name":"x_gaussian_after_annihilation_spin_s2", "meta_type":"type-value", "meta_description":[ "Real value of spin squared resulting from the annihilation of the first spin ", @@ -671,7 +671,7 @@ "meta_type":"type-value", "meta_description":[ "Self-consistent electronic kinetic energy as defined in ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ "energy_component", @@ -707,7 +707,7 @@ "meta_type":"type-value", "meta_description":[ "Error in the total energy. Defined consistently with ", - "XC_method."], + "xc_method."], "meta_parent_section":"section_scf_iteration", "meta_abstract_types":[ "energy_value", @@ -960,19 +960,19 @@ "meta_parent_section":"x_gaussian_section_molmech", "meta_data_type":"string" },{ - "meta_name":"x_gaussian_moment_of_inertia_X", + "meta_name":"x_gaussian_moment_of_inertia_x", "meta_type":"type-value", "meta_description":"X component of moment of inertia", "meta_parent_section":"x_gaussian_section_thermochem", "meta_data_type":"float" },{ - "meta_name":"x_gaussian_moment_of_inertia_Y", + "meta_name":"x_gaussian_moment_of_inertia_y", "meta_type":"type-value", "meta_description":"Y component of moment of inertia", "meta_parent_section":"x_gaussian_section_thermochem", "meta_data_type":"float" },{ - "meta_name":"x_gaussian_moment_of_inertia_Z", + "meta_name":"x_gaussian_moment_of_inertia_z", "meta_type":"type-value", "meta_description":"Z component of moment of inertia", "meta_parent_section":"x_gaussian_section_thermochem", @@ -1393,7 +1393,7 @@ "scf_info"], "meta_data_type":"string" },{ - "meta_name":"x_gaussian_spin_S2", + "meta_name":"x_gaussian_spin_s2", "meta_type":"type-value", "meta_description":"Real value of spin squared.", "meta_parent_section":"section_scf_iteration", @@ -1406,7 +1406,7 @@ "meta_description":[ "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the ", "total spin. It is an integer value. This value is not necessarly the value ", - "obtained at the end of the calculation. See spin_S2 for the converged value of ", + "obtained at the end of the calculation. See spin_s2 for the converged value of ", "the spin moment."], "meta_parent_section":"section_system", "meta_data_type":"int" diff --git a/meta_info/meta_dictionary/gpaw.meta_dictionary.json b/meta_info/meta_dictionary/gpaw.meta_dictionary.json index c524c2b..23a55c4 100644 --- a/meta_info/meta_dictionary/gpaw.meta_dictionary.json +++ b/meta_info/meta_dictionary/gpaw.meta_dictionary.json @@ -41,11 +41,11 @@ "meta_parent_section":"section_method", "meta_data_type":"boolean" },{ - "meta_name":"x_gpaw_fixed_spin_Sz", + "meta_name":"x_gpaw_fixed_spin_sz", "meta_type":"type-value", "meta_description":[ "Target value (fixed) of the z projection of the spin moment operator $S^z$ for ", - "the converged calculation with the XC_method."], + "the converged calculation with the xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ @@ -143,11 +143,11 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_gpaw_spin_Sz", + "meta_name":"x_gpaw_spin_sz", "meta_type":"type-value", "meta_description":[ "Value of the z projection of the spin moment operator $S^z$ for the converged ", - "calculation with the XC_method."], + "calculation with the xc_method."], "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ diff --git a/meta_info/meta_dictionary/lib_atoms.meta_dictionary.json b/meta_info/meta_dictionary/lib_atoms.meta_dictionary.json index 96f7f15..1dbdc76 100644 --- a/meta_info/meta_dictionary/lib_atoms.meta_dictionary.json +++ b/meta_info/meta_dictionary/lib_atoms.meta_dictionary.json @@ -20,31 +20,31 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"string" },{ - "meta_name":"x_lib_atoms_GAP_data_do_core", + "meta_name":"x_lib_atoms_gap_data_do_core", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"string" },{ - "meta_name":"x_lib_atoms_GAP_data_e0", + "meta_name":"x_lib_atoms_gap_data_e0", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"float" },{ - "meta_name":"x_lib_atoms_GAP_params_label", + "meta_name":"x_lib_atoms_gap_params_label", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"string" },{ - "meta_name":"x_lib_atoms_GAP_params_svn_version", + "meta_name":"x_lib_atoms_gap_params_svn_version", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"string" },{ - "meta_name":"x_lib_atoms_gpCoordinates_alpha", + "meta_name":"x_lib_atoms_gpcoordinates_alpha", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", @@ -55,67 +55,67 @@ "meta_dimension_fixed":2 }] },{ - "meta_name":"x_lib_atoms_gpCoordinates_covariance_type", + "meta_name":"x_lib_atoms_gpcoordinates_covariance_type", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"int" },{ - "meta_name":"x_lib_atoms_gpCoordinates_descriptor", + "meta_name":"x_lib_atoms_gpcoordinates_descriptor", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"string" },{ - "meta_name":"x_lib_atoms_gpCoordinates_dimensions", + "meta_name":"x_lib_atoms_gpcoordinates_dimensions", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"int" },{ - "meta_name":"x_lib_atoms_gpCoordinates_label", + "meta_name":"x_lib_atoms_gpcoordinates_label", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"string" },{ - "meta_name":"x_lib_atoms_gpCoordinates_n_permutations", + "meta_name":"x_lib_atoms_gpcoordinates_n_permutations", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"int" },{ - "meta_name":"x_lib_atoms_gpCoordinates_n_sparseX", + "meta_name":"x_lib_atoms_gpcoordinates_n_sparsex", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"int" },{ - "meta_name":"x_lib_atoms_gpCoordinates_perm_i", + "meta_name":"x_lib_atoms_gpcoordinates_perm_i", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"int" },{ - "meta_name":"x_lib_atoms_gpCoordinates_perm_permutation", + "meta_name":"x_lib_atoms_gpcoordinates_perm_permutation", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"int" },{ - "meta_name":"x_lib_atoms_gpCoordinates_signal_mean", + "meta_name":"x_lib_atoms_gpcoordinates_signal_mean", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"float" },{ - "meta_name":"x_lib_atoms_gpCoordinates_signal_variance", + "meta_name":"x_lib_atoms_gpcoordinates_signal_variance", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"float" },{ - "meta_name":"x_lib_atoms_gpCoordinates_sparseX", + "meta_name":"x_lib_atoms_gpcoordinates_sparsex", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", @@ -126,25 +126,25 @@ "meta_dimension_symbolic":"dimensions" }] },{ - "meta_name":"x_lib_atoms_gpCoordinates_sparseX_filename", + "meta_name":"x_lib_atoms_gpcoordinates_sparsex_filename", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"string" },{ - "meta_name":"x_lib_atoms_gpCoordinates_sparsified", + "meta_name":"x_lib_atoms_gpcoordinates_sparsified", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"string" },{ - "meta_name":"x_lib_atoms_gpCoordinates_theta", + "meta_name":"x_lib_atoms_gpcoordinates_theta", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", "meta_data_type":"float" },{ - "meta_name":"x_lib_atoms_gpSparse_n_coordinate", + "meta_name":"x_lib_atoms_gpsparse_n_coordinate", "meta_type":"type-value", "meta_description":"GAP classifier.", "meta_parent_section":"x_lib_atoms_section_gap", diff --git a/meta_info/meta_dictionary/meta.meta_dictionary.json b/meta_info/meta_dictionary/meta.meta_dictionary.json index 55f3200..00b6f0d 100644 --- a/meta_info/meta_dictionary/meta.meta_dictionary.json +++ b/meta_info/meta_dictionary/meta.meta_dictionary.json @@ -434,7 +434,7 @@ "simpler or automatic handling of conceptually related quantities.\n", "For instance all energies can have the abstract type energy_type, and all ", "parameters that influence the computation of the xc functional have the ", - "abstract type settings_XC. This way one can treat all energies in the same way, ", + "abstract type settings_xc. This way one can treat all energies in the same way, ", "or compute a checksum or compare all settings that influence the xc ", "calculation, even code specific ones that are not part of the public Meta Info, ", "as long as they correctly set their abstract ", diff --git a/meta_info/meta_dictionary/nwchem.meta_dictionary.json b/meta_info/meta_dictionary/nwchem.meta_dictionary.json index 8ecb511..0c15720 100644 --- a/meta_info/meta_dictionary/nwchem.meta_dictionary.json +++ b/meta_info/meta_dictionary/nwchem.meta_dictionary.json @@ -310,7 +310,7 @@ "weight."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_XC_functional"], + "settings_xc_functional"], "meta_repeats":true, "meta_context_identifier":[] },{ @@ -343,7 +343,7 @@ "meta_description":"The name of the XC functional", "meta_parent_section":"x_nwchem_section_xc_part", "meta_abstract_types":[ - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"string" },{ "meta_name":"x_nwchem_xc_functional_shortcut", @@ -351,7 +351,7 @@ "meta_description":"Shorcut for a XC functional definition.", "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"string" },{ "meta_name":"x_nwchem_xc_functional_type", @@ -359,7 +359,7 @@ "meta_description":"The type of the XC functional, local or non-local", "meta_parent_section":"x_nwchem_section_xc_part", "meta_abstract_types":[ - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"string" },{ "meta_name":"x_nwchem_xc_functional_weight", @@ -367,7 +367,7 @@ "meta_description":"The weight of the XC functional.", "meta_parent_section":"x_nwchem_section_xc_part", "meta_abstract_types":[ - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"float" }] } diff --git a/meta_info/meta_dictionary/onetep.meta_dictionary.json b/meta_info/meta_dictionary/onetep.meta_dictionary.json index 8b7aa83..8e751c4 100644 --- a/meta_info/meta_dictionary/onetep.meta_dictionary.json +++ b/meta_info/meta_dictionary/onetep.meta_dictionary.json @@ -328,7 +328,7 @@ "meta_parent_section":"x_onetep_section_density_mixing_parameters", "meta_data_type":"string" },{ - "meta_name":"x_onetep_DFPT_solver_method", + "meta_name":"x_onetep_dfpt_solver_method", "meta_type":"type-value", "meta_description":"Phonon DFPT solver method", "meta_parent_section":"x_onetep_section_phonons", @@ -337,13 +337,13 @@ "meta_name":"x_onetep_disp_method_name", "meta_type":"type-value", "meta_description":"Name type", - "meta_parent_section":"x_onetep_section_van_der_Waals_parameters", + "meta_parent_section":"x_onetep_section_van_der_waals_parameters", "meta_data_type":"string" },{ "meta_name":"x_onetep_disp_method_name_store", "meta_type":"type-value", "meta_description":"Name type", - "meta_parent_section":"x_onetep_section_van_der_Waals_parameters", + "meta_parent_section":"x_onetep_section_van_der_waals_parameters", "meta_data_type":"string" },{ "meta_name":"x_onetep_dispersion_correction", @@ -358,7 +358,7 @@ "meta_parent_section":"x_onetep_section_energy_components", "meta_data_type":"float" },{ - "meta_name":"x_onetep_edft_0K", + "meta_name":"x_onetep_edft_0k", "meta_type":"type-value", "meta_description":"step", "meta_parent_section":"x_onetep_section_edft_iterations", @@ -602,7 +602,7 @@ "meta_dimension_fixed":-1 }] },{ - "meta_name":"x_onetep_energy_XC_store", + "meta_name":"x_onetep_energy_xc_store", "meta_type":"type-value", "meta_description":"exchange energy store", "meta_parent_section":"x_onetep_section_energy_components", @@ -661,7 +661,7 @@ "meta_name":"x_onetep_frame_energy_free", "meta_type":"type-value", "meta_description":"energy_free", - "meta_parent_section":"x_onetep_section_SCF_iteration_frame", + "meta_parent_section":"x_onetep_section_scf_iteration_frame", "meta_data_type":"float" },{ "meta_name":"x_onetep_frame_energy_tolerance", @@ -670,10 +670,10 @@ "meta_parent_section":"section_sampling_method", "meta_data_type":"float" },{ - "meta_name":"x_onetep_frame_energy_total_T0", + "meta_name":"x_onetep_frame_energy_total_t0", "meta_type":"type-value", "meta_description":"energy_free_corrected_for_finite_basis", - "meta_parent_section":"x_onetep_section_SCF_iteration_frame", + "meta_parent_section":"x_onetep_section_scf_iteration_frame", "meta_data_type":"float" },{ "meta_name":"x_onetep_frame_pressure", @@ -685,7 +685,7 @@ "meta_name":"x_onetep_frame_time", "meta_type":"type-value", "meta_description":"onetep_store_t_md_frame", - "meta_parent_section":"x_onetep_section_SCF_iteration_frame", + "meta_parent_section":"x_onetep_section_scf_iteration_frame", "meta_data_type":"float" },{ "meta_name":"x_onetep_frame_time_0", @@ -697,7 +697,7 @@ "meta_name":"x_onetep_frame_time_scf_iteration_wall_end", "meta_type":"type-value", "meta_description":"energy_frame_wall_end_time", - "meta_parent_section":"x_onetep_section_SCF_iteration_frame", + "meta_parent_section":"x_onetep_section_scf_iteration_frame", "meta_data_type":"string" },{ "meta_name":"x_onetep_frequency", @@ -1340,34 +1340,34 @@ "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_onetep_Parameter_d", + "meta_name":"x_onetep_parameter_d", "meta_type":"type-value", "meta_description":"Parameter for dispersion method G06", - "meta_parent_section":"x_onetep_section_van_der_Waals_parameters", + "meta_parent_section":"x_onetep_section_van_der_waals_parameters", "meta_data_type":"float" },{ - "meta_name":"x_onetep_Parameter_LAMBDA", + "meta_name":"x_onetep_parameter_lambda", "meta_type":"type-value", "meta_description":"Parameter for dispersion method OBS", - "meta_parent_section":"x_onetep_section_van_der_Waals_parameters", + "meta_parent_section":"x_onetep_section_van_der_waals_parameters", "meta_data_type":"float" },{ - "meta_name":"x_onetep_Parameter_n", + "meta_name":"x_onetep_parameter_n", "meta_type":"type-value", "meta_description":"Parameter for dispersion method OBS", - "meta_parent_section":"x_onetep_section_van_der_Waals_parameters", + "meta_parent_section":"x_onetep_section_van_der_waals_parameters", "meta_data_type":"float" },{ - "meta_name":"x_onetep_Parameter_s6", + "meta_name":"x_onetep_parameter_s6", "meta_type":"type-value", "meta_description":"Parameter for dispersion method G06", - "meta_parent_section":"x_onetep_section_van_der_Waals_parameters", + "meta_parent_section":"x_onetep_section_van_der_waals_parameters", "meta_data_type":"float" },{ - "meta_name":"x_onetep_Parameter_sR", + "meta_name":"x_onetep_parameter_sr", "meta_type":"type-value", "meta_description":"Parameter for dispersion method TS", - "meta_parent_section":"x_onetep_section_van_der_Waals_parameters", + "meta_parent_section":"x_onetep_section_van_der_waals_parameters", "meta_data_type":"float" },{ "meta_name":"x_onetep_pbc_cutoff", @@ -1514,16 +1514,16 @@ "meta_parent_section":"x_onetep_section_kernel_optimisation", "meta_data_type":"float" },{ - "meta_name":"x_onetep_SCF_frame_energy", + "meta_name":"x_onetep_scf_frame_energy", "meta_type":"type-value", "meta_description":"energy_frame_iterations", - "meta_parent_section":"x_onetep_section_SCF_iteration_frame", + "meta_parent_section":"x_onetep_section_scf_iteration_frame", "meta_data_type":"string" },{ - "meta_name":"x_onetep_SCF_frame_energy_gain", + "meta_name":"x_onetep_scf_frame_energy_gain", "meta_type":"type-value", "meta_description":"energy_frame_iterations_gain", - "meta_parent_section":"x_onetep_section_SCF_iteration_frame", + "meta_parent_section":"x_onetep_section_scf_iteration_frame", "meta_data_type":"string" },{ "meta_name":"x_onetep_scf_rms_gradient", @@ -1787,7 +1787,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_onetep_section_SCF_iteration_frame", + "meta_name":"x_onetep_section_scf_iteration_frame", "meta_type":"type-section", "meta_description":"-", "meta_parent_section":"section_run", @@ -1906,7 +1906,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_onetep_section_van_der_Waals_parameters", + "meta_name":"x_onetep_section_van_der_waals_parameters", "meta_type":"type-section", "meta_description":"-", "meta_parent_section":"section_run", diff --git a/meta_info/meta_dictionary/orca.meta_dictionary.json b/meta_info/meta_dictionary/orca.meta_dictionary.json index ef04fd4..594b22d 100644 --- a/meta_info/meta_dictionary/orca.meta_dictionary.json +++ b/meta_info/meta_dictionary/orca.meta_dictionary.json @@ -239,7 +239,7 @@ "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_orca_Brueckner_orbitals_calc_on_off", + "meta_name":"x_orca_brueckner_orbitals_calc_on_off", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", @@ -323,7 +323,7 @@ "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_orca_ci_deltaE_energy", + "meta_name":"x_orca_ci_deltae_energy", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_single_configuration_calculation", @@ -681,7 +681,7 @@ "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_orca_K_C_formation", + "meta_name":"x_orca_k_c_formation", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", @@ -1322,7 +1322,7 @@ "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_orca_T_and_T_energy", + "meta_name":"x_orca_t_and_t_energy", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_single_configuration_calculation", @@ -1489,7 +1489,7 @@ "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_orca_XC_functional_type", + "meta_name":"x_orca_xc_functional_type", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", diff --git a/meta_info/meta_dictionary/public.meta_dictionary.json b/meta_info/meta_dictionary/public.meta_dictionary.json index 8c4a39a..2deb08d 100644 --- a/meta_info/meta_dictionary/public.meta_dictionary.json +++ b/meta_info/meta_dictionary/public.meta_dictionary.json @@ -144,10 +144,10 @@ "meta_repeats":true, "meta_units":"N" },{ - "meta_name":"atom_forces_T0", + "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 ", @@ -168,17 +168,17 @@ "meta_repeats":true, "meta_units":"N" },{ - "meta_name":"atom_forces_T0_raw", + "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"], @@ -616,7 +616,7 @@ "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", @@ -835,7 +835,7 @@ "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."], @@ -1259,7 +1259,7 @@ "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"], @@ -1269,7 +1269,7 @@ "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":[ @@ -1289,7 +1289,7 @@ "electronic-structure-method)."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_XC"], + "settings_xc"], "meta_data_type":"string" },{ "meta_name":"embedded_system", @@ -1300,14 +1300,14 @@ "configuration_core"], "meta_data_type":"boolean" },{ - "meta_name":"energy_C", + "meta_name":"energy_c", "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" },{ @@ -1371,7 +1371,7 @@ "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"], @@ -1385,7 +1385,7 @@ "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", @@ -1399,7 +1399,7 @@ "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"], @@ -1412,7 +1412,7 @@ "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", @@ -1466,7 +1466,7 @@ "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"], @@ -1478,7 +1478,7 @@ "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", @@ -1490,7 +1490,7 @@ "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":[ @@ -1503,7 +1503,7 @@ "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":[ @@ -1516,7 +1516,7 @@ "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", @@ -1529,7 +1529,7 @@ "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", @@ -1538,18 +1538,18 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"energy_hartree_fock_X", + "meta_name":"energy_hartree_fock_x", "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" },{ - "meta_name":"energy_hartree_fock_X_scaled", + "meta_name":"energy_hartree_fock_x_scaled", "meta_type":"type-value", "meta_description":[ "Scaled exact-exchange energy that depends on the mixing parameter of the ", @@ -1557,7 +1557,7 @@ "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"], @@ -1580,7 +1580,7 @@ "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"], @@ -1592,7 +1592,7 @@ "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", @@ -1604,7 +1604,7 @@ "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":[ @@ -1617,7 +1617,7 @@ "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":[ @@ -1626,11 +1626,11 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"energy_T0_per_atom", + "meta_name":"energy_t0_per_atom", "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":[ @@ -1641,7 +1641,7 @@ "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", @@ -1676,7 +1676,7 @@ "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":[ @@ -1685,11 +1685,11 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"energy_total_T0", + "meta_name":"energy_total_t0", "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":[ @@ -1697,10 +1697,10 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"energy_total_T0_per_atom", + "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", @@ -1710,10 +1710,10 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"energy_total_T0_per_atom_scf_iteration", + "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", @@ -1723,11 +1723,11 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"energy_total_T0_scf_iteration", + "meta_name":"energy_total_t0_scf_iteration", "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", @@ -1737,7 +1737,7 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"energy_type_C", + "meta_name":"energy_type_c", "meta_type":"type-abstract", "meta_description":[ "This metadata stores the correlation (C) ", @@ -1753,7 +1753,7 @@ "meta_abstract_types":[ "energy_value"] },{ - "meta_name":"energy_type_van_der_Waals", + "meta_name":"energy_type_van_der_waals", "meta_type":"type-abstract", "meta_description":[ "This metadata stores the converged van der Waals ", @@ -1761,13 +1761,13 @@ "meta_abstract_types":[ "energy_component"] },{ - "meta_name":"energy_type_X", + "meta_name":"energy_type_x", "meta_type":"type-abstract", "meta_description":"This metadata stores the exchange (X) energy.", "meta_abstract_types":[ "energy_component"] },{ - "meta_name":"energy_type_XC", + "meta_name":"energy_type_xc", "meta_type":"type-abstract", "meta_description":[ "This metadata stores the exchange-correlation (XC) ", @@ -1779,86 +1779,86 @@ "meta_type":"type-abstract", "meta_description":"This metadata stores an energy value." },{ - "meta_name":"energy_van_der_Waals", + "meta_name":"energy_van_der_waals", "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" },{ - "meta_name":"energy_van_der_Waals_kind", + "meta_name":"energy_van_der_waals_kind", "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_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" },{ - "meta_name":"energy_X", + "meta_name":"energy_x", "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" },{ - "meta_name":"energy_XC", + "meta_name":"energy_xc", "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" },{ - "meta_name":"energy_XC_functional", + "meta_name":"energy_xc_functional", "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" },{ - "meta_name":"energy_XC_potential", + "meta_name":"energy_xc_potential", "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."], @@ -1868,15 +1868,15 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"energy_XC_potential_scf_iteration", + "meta_name":"energy_xc_potential_scf_iteration", "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", @@ -1884,12 +1884,12 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"energy_XC_scf_iteration", + "meta_name":"energy_xc_scf_iteration", "meta_type":"type-value", "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", @@ -3798,7 +3798,7 @@ "meta_parent_section":"section_sampling_method", "meta_data_type":"int" },{ - "meta_name":"SC_matrix", + "meta_name":"sc_matrix", "meta_type":"type-value", "meta_description":[ "Specifies the matrix that transforms the unit-cell into the super-cell in which ", @@ -4008,16 +4008,16 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"section_energy_van_der_Waals", + "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":[] @@ -4477,15 +4477,15 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"section_XC_functionals", + "meta_name":"section_xc_functionals", "meta_type":"type-section", "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"], + "settings_xc_functional"], "meta_repeats":true, "meta_context_identifier":[] },{ @@ -4539,7 +4539,7 @@ "meta_abstract_types":[ "settings_sampling"] },{ - "meta_name":"settings_GW", + "meta_name":"settings_gw", "meta_type":"type-abstract", "meta_description":[ "Contains parameters for the GW-method in the post Hartree-Fock step, that ", @@ -4564,7 +4564,7 @@ "meta_abstract_types":[ "settings_potential_energy_surface"] },{ - "meta_name":"settings_MCSCF", + "meta_name":"settings_mcscf", "meta_type":"type-abstract", "meta_description":[ "Contains parameters for the multi-configurational self-consistent-field (MCSCF) ", @@ -4596,7 +4596,7 @@ "meta_abstract_types":[ "settings_post_hartree_fock"] },{ - "meta_name":"settings_Monte_Carlo", + "meta_name":"settings_monte_carlo", "meta_type":"type-abstract", "meta_description":[ "Contains parameters that control the Monte-Carlo ", @@ -4631,7 +4631,7 @@ "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", @@ -4645,7 +4645,7 @@ "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", @@ -4669,7 +4669,7 @@ "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", @@ -4691,16 +4691,16 @@ "meta_abstract_types":[ "settings_molecular_dynamics"] },{ - "meta_name":"settings_van_der_Waals", + "meta_name":"settings_van_der_waals", "meta_type":"type-abstract", "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_name":"settings_xc", "meta_type":"type-abstract", "meta_description":[ "Contains parameters connected with the definition of the exchange-correlation ", @@ -4710,14 +4710,14 @@ "meta_abstract_types":[ "settings_potential_energy_surface"] },{ - "meta_name":"settings_XC_functional", + "meta_name":"settings_xc_functional", "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", @@ -4960,20 +4960,20 @@ "meta_dimension_symbolic":"number_of_species_projected_dos_values" }] },{ - "meta_name":"spin_S2", + "meta_name":"spin_s2", "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" },{ - "meta_name":"spin_S2_scf_iteration", + "meta_name":"spin_s2_scf_iteration", "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", @@ -4986,7 +4986,7 @@ "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" @@ -6041,7 +6041,7 @@ "meta_parent_section":"section_thermodynamical_properties", "meta_data_type":"string" },{ - "meta_name":"thermodynamical_property_heat_capacity_C_v", + "meta_name":"thermodynamical_property_heat_capacity_c_v", "meta_type":"type-value", "meta_description":[ "Stores the heat capacity per cell unit at constant ", @@ -6405,7 +6405,7 @@ "meta_parent_section":"section_user_quantity_definition", "meta_data_type":"string" },{ - "meta_name":"van_der_Waals_method", + "meta_name":"van_der_waals_method", "meta_type":"type-value", "meta_description":[ "Describes the Van der Waals method. If skipped or an empty string is used, it ", @@ -6431,11 +6431,11 @@ "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", @@ -6566,48 +6566,48 @@ "meta_dimension_symbolic":"number_of_atoms_std" }] },{ - "meta_name":"XC_functional", + "meta_name":"xc_functional", "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_physical_parameter", - "settings_XC_functional", + "settings_xc_functional", "derived_quantity"], "meta_data_type":"string" },{ - "meta_name":"XC_functional_name", + "meta_name":"xc_functional_name", "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_physical_parameter", - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"string" },{ - "meta_name":"XC_functional_parameters", + "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) ", @@ -6615,82 +6615,82 @@ "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_physical_parameter", - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"json" },{ - "meta_name":"XC_functional_weight", + "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_physical_parameter", - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"float" },{ - "meta_name":"XC_method", + "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_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/meta_dictionary/qbox.meta_dictionary.json b/meta_info/meta_dictionary/qbox.meta_dictionary.json index 6779288..b5e9061 100644 --- a/meta_info/meta_dictionary/qbox.meta_dictionary.json +++ b/meta_info/meta_dictionary/qbox.meta_dictionary.json @@ -161,42 +161,42 @@ "meta_repeats":true, "meta_units":"m" },{ - "meta_name":"x_qbox_geometry_MLWF_atom_positions_x", + "meta_name":"x_qbox_geometry_mlwf_atom_positions_x", "meta_type":"type-value", "meta_description":[ "x component of atomic position in maximally localized Wannier ", "functions(MLWF)"], - "meta_parent_section":"x_qbox_section_MLWF", + "meta_parent_section":"x_qbox_section_mlwf", "meta_data_type":"float", "meta_repeats":true, "meta_units":"m" },{ - "meta_name":"x_qbox_geometry_MLWF_atom_positions_y", + "meta_name":"x_qbox_geometry_mlwf_atom_positions_y", "meta_type":"type-value", "meta_description":[ "y component of atomic position in maximally localized Wannier ", "functions(MLWF)"], - "meta_parent_section":"x_qbox_section_MLWF", + "meta_parent_section":"x_qbox_section_mlwf", "meta_data_type":"float", "meta_repeats":true, "meta_units":"m" },{ - "meta_name":"x_qbox_geometry_MLWF_atom_positions_z", + "meta_name":"x_qbox_geometry_mlwf_atom_positions_z", "meta_type":"type-value", "meta_description":[ "z component of atomic position in maximally localized Wannier ", "functions(MLWF)"], - "meta_parent_section":"x_qbox_section_MLWF", + "meta_parent_section":"x_qbox_section_mlwf", "meta_data_type":"float", "meta_repeats":true, "meta_units":"m" },{ - "meta_name":"x_qbox_geometry_MLWF_atom_spread", + "meta_name":"x_qbox_geometry_mlwf_atom_spread", "meta_type":"type-value", "meta_description":[ "spread of atomic position in maximally localized Wannier ", "functions(MLWF)"], - "meta_parent_section":"x_qbox_section_MLWF", + "meta_parent_section":"x_qbox_section_mlwf", "meta_data_type":"float", "meta_repeats":true, "meta_units":"m" @@ -262,7 +262,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_qbox_section_MLWF", + "meta_name":"x_qbox_section_mlwf", "meta_type":"type-section", "meta_description":"-", "meta_parent_section":"section_run", diff --git a/meta_info/meta_dictionary/quantum_espresso.meta_dictionary.json b/meta_info/meta_dictionary/quantum_espresso.meta_dictionary.json index 58c728e..1cb6aa2 100644 --- a/meta_info/meta_dictionary/quantum_espresso.meta_dictionary.json +++ b/meta_info/meta_dictionary/quantum_espresso.meta_dictionary.json @@ -193,7 +193,7 @@ "meta_parent_section":"section_method", "meta_data_type":"boolean" },{ - "meta_name":"x_qe_dense_FFT_grid", + "meta_name":"x_qe_dense_fft_grid", "meta_type":"type-value", "meta_description":"Dense-grid info, FFT grid", "meta_parent_section":"section_system", @@ -228,7 +228,7 @@ "meta_parent_section":"section_method", "meta_data_type":"boolean" },{ - "meta_name":"x_qe_dispersion_correction_C6", + "meta_name":"x_qe_dispersion_correction_c6", "meta_type":"type-value", "meta_description":"DFT-D species C6 coefficient", "meta_parent_section":"section_method_atom_kind", @@ -1134,7 +1134,7 @@ "meta_parent_section":"section_system", "meta_data_type":"int" },{ - "meta_name":"x_qe_smooth_FFT_grid", + "meta_name":"x_qe_smooth_fft_grid", "meta_type":"type-value", "meta_description":"Smooth-grid info, FFT grid", "meta_parent_section":"section_system", @@ -1247,25 +1247,25 @@ "meta_parent_section":"section_method", "meta_data_type":"int" },{ - "meta_name":"x_qe_sticks_sum_G_dense", + "meta_name":"x_qe_sticks_sum_g_dense", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"int" },{ - "meta_name":"x_qe_sticks_sum_G_PW", + "meta_name":"x_qe_sticks_sum_g_pw", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"int" },{ - "meta_name":"x_qe_sticks_sum_G_smooth", + "meta_name":"x_qe_sticks_sum_g_smooth", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"int" },{ - "meta_name":"x_qe_sticks_sum_PW", + "meta_name":"x_qe_sticks_sum_pw", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", @@ -1283,7 +1283,7 @@ "meta_parent_section":"section_method", "meta_data_type":"int" },{ - "meta_name":"x_qe_sticks_tot_PW", + "meta_name":"x_qe_sticks_tot_pw", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", @@ -1380,19 +1380,19 @@ "meta_parent_section":"section_system", "meta_data_type":"string" },{ - "meta_name":"x_qe_t_dense_FFT_grid_x", + "meta_name":"x_qe_t_dense_fft_grid_x", "meta_type":"type-value", "meta_description":"Temporary: Dense-grid info, FFT grid x", "meta_parent_section":"section_system", "meta_data_type":"int" },{ - "meta_name":"x_qe_t_dense_FFT_grid_y", + "meta_name":"x_qe_t_dense_fft_grid_y", "meta_type":"type-value", "meta_description":"Temporary: Dense-grid info, FFT grid y", "meta_parent_section":"section_system", "meta_data_type":"int" },{ - "meta_name":"x_qe_t_dense_FFT_grid_z", + "meta_name":"x_qe_t_dense_fft_grid_z", "meta_type":"type-value", "meta_description":"Temporary: Dense-grid info, FFT grid z", "meta_parent_section":"section_system", @@ -1472,7 +1472,7 @@ "meta_type":"type-value", "meta_description":[ "Temporary: store fraction of exact-exchange before defining ", - "section_XC_functionals"], + "section_xc_functionals"], "meta_parent_section":"section_method", "meta_data_type":"float" },{ @@ -2480,25 +2480,25 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_qe_t_smooth_FFT_grid_x", + "meta_name":"x_qe_t_smooth_fft_grid_x", "meta_type":"type-value", "meta_description":"Temporary: Smooth-grid info, FFT grid x", "meta_parent_section":"section_system", "meta_data_type":"int" },{ - "meta_name":"x_qe_t_smooth_FFT_grid_y", + "meta_name":"x_qe_t_smooth_fft_grid_y", "meta_type":"type-value", "meta_description":"Temporary: Smooth-grid info, FFT grid y", "meta_parent_section":"section_system", "meta_data_type":"int" },{ - "meta_name":"x_qe_t_smooth_FFT_grid_z", + "meta_name":"x_qe_t_smooth_fft_grid_z", "meta_type":"type-value", "meta_description":"Temporary: Smooth-grid info, FFT grid z", "meta_parent_section":"section_system", "meta_data_type":"int" },{ - "meta_name":"x_qe_t_species_dispersion_correction_C6", + "meta_name":"x_qe_t_species_dispersion_correction_c6", "meta_type":"type-value", "meta_description":"Temporary: DFT-D species C6 coefficient", "meta_parent_section":"section_method", @@ -2763,9 +2763,9 @@ "meta_description":[ "Quantum Espresso comment about meaning of XC functional ", "component"], - "meta_parent_section":"section_XC_functionals", + "meta_parent_section":"section_xc_functionals", "meta_abstract_types":[ - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"string" },{ "meta_name":"x_qe_xc_functional_num", @@ -2903,9 +2903,9 @@ "meta_description":[ "Index value within Quantum Espresso where XC functional component was set ", "from"], - "meta_parent_section":"section_XC_functionals", + "meta_parent_section":"section_xc_functionals", "meta_abstract_types":[ - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"int" },{ "meta_name":"x_qe_xc_index_name", @@ -2913,9 +2913,9 @@ "meta_description":[ "Name of Index within Quantum Espresso where XC functional component was set ", "from"], - "meta_parent_section":"section_XC_functionals", + "meta_parent_section":"section_xc_functionals", "meta_abstract_types":[ - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"string" },{ "meta_name":"x_qe_xc_inlc", @@ -2947,9 +2947,9 @@ "meta_description":[ "Name of XC functional component in Quantum Espresso ", "context"], - "meta_parent_section":"section_XC_functionals", + "meta_parent_section":"section_xc_functionals", "meta_abstract_types":[ - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"string" }] } diff --git a/meta_info/meta_dictionary/quasi_harmonic_properties.meta_dictionary.json b/meta_info/meta_dictionary/quasi_harmonic_properties.meta_dictionary.json index 34c97cc..9a21678 100644 --- a/meta_info/meta_dictionary/quasi_harmonic_properties.meta_dictionary.json +++ b/meta_info/meta_dictionary/quasi_harmonic_properties.meta_dictionary.json @@ -1,5 +1,5 @@ { - "metadict_name":"quasi-harmonic-properties", + "metadict_name":"quasi_harmonic_properties", "metadict_description":[ "quasi harmonic meta info, not specific to any ", "code"], @@ -62,7 +62,7 @@ }], "meta_units":"m**3" },{ - "meta_name":"x_qhp_space_group_3D_number", + "meta_name":"x_qhp_space_group_3d_number", "meta_type":"type-value", "meta_description":[ "space group detected (and used) by the quasi harmonic ", diff --git a/meta_info/meta_dictionary/turbomole.meta_dictionary.json b/meta_info/meta_dictionary/turbomole.meta_dictionary.json index f7f5456..794ae01 100644 --- a/meta_info/meta_dictionary/turbomole.meta_dictionary.json +++ b/meta_info/meta_dictionary/turbomole.meta_dictionary.json @@ -8,203 +8,203 @@ "metadict_required_name":"common" }], "meta_info_entry":[{ - "meta_name":"x_turbomole_controlIn_atom_label", + "meta_name":"x_turbomole_controlin_atom_label", "meta_type":"type-value", "meta_description":"The label of the atoms in the system", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_atom_number", + "meta_name":"x_turbomole_controlin_atom_number", "meta_type":"type-value", "meta_description":"The number of atoms in the system", "meta_parent_section":"section_method", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_basis_status", + "meta_name":"x_turbomole_controlin_basis_status", "meta_type":"type-value", "meta_description":"Status mean here ON or OFF", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_cartesian_status", + "meta_name":"x_turbomole_controlin_cartesian_status", "meta_type":"type-value", "meta_description":"Status mean here ON or OFF", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_damping_parameter_min", + "meta_name":"x_turbomole_controlin_damping_parameter_min", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_damping_parameter_start", + "meta_name":"x_turbomole_controlin_damping_parameter_start", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_damping_parameter_step", + "meta_name":"x_turbomole_controlin_damping_parameter_step", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_dipole_status", + "meta_name":"x_turbomole_controlin_dipole_status", "meta_type":"type-value", "meta_description":"Status mean here ON or OFF", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_global_status", + "meta_name":"x_turbomole_controlin_global_status", "meta_type":"type-value", "meta_description":"Status mean here ON or OFF", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_hessian_status", + "meta_name":"x_turbomole_controlin_hessian_status", "meta_type":"type-value", "meta_description":"Status mean here ON or OFF", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_interconversion_status", + "meta_name":"x_turbomole_controlin_interconversion_status", "meta_type":"type-value", "meta_description":"Status mean here ON or OFF", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_number_of_integral_stored", + "meta_name":"x_turbomole_controlin_number_of_integral_stored", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"float", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_operating_system", + "meta_name":"x_turbomole_controlin_operating_system", "meta_type":"type-value", "meta_description":"The kind of operating system", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_pople_kind", + "meta_name":"x_turbomole_controlin_pople_kind", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_scf_conv", + "meta_name":"x_turbomole_controlin_scf_conv", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_scf_iter_limit", + "meta_name":"x_turbomole_controlin_scf_iter_limit", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_scfintunit_file", + "meta_name":"x_turbomole_controlin_scfintunit_file", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_scfintunit_size", + "meta_name":"x_turbomole_controlin_scfintunit_size", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_scfintunit_unit", + "meta_name":"x_turbomole_controlin_scfintunit_unit", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_symmetry", + "meta_name":"x_turbomole_controlin_symmetry", "meta_type":"type-value", "meta_description":"The given symmetry of the system", "meta_parent_section":"section_method", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlIn_time_for_integral_calc", + "meta_name":"x_turbomole_controlin_time_for_integral_calc", "meta_type":"type-value", "meta_description":"-", "meta_parent_section":"section_method", "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlInOut_grid_integration", + "meta_name":"x_turbomole_controlinout_grid_integration", "meta_type":"type-value", "meta_description":"type of the used grid integration", "meta_parent_section":"x_turbomole_section_functionals", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlInOut_grid_integration_cells", + "meta_name":"x_turbomole_controlinout_grid_integration_cells", "meta_type":"type-value", "meta_description":"The integration cells", "meta_parent_section":"x_turbomole_section_functionals", "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlInOut_grid_partition_func", + "meta_name":"x_turbomole_controlinout_grid_partition_func", "meta_type":"type-value", "meta_description":"Type of the partition function used", "meta_parent_section":"x_turbomole_section_functionals", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlInOut_grid_partition_sharpness", + "meta_name":"x_turbomole_controlinout_grid_partition_sharpness", "meta_type":"type-value", "meta_description":"Sharpness of the partition function", "meta_parent_section":"x_turbomole_section_functionals", "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlInOut_grid_points_number", + "meta_name":"x_turbomole_controlinout_grid_points_number", "meta_type":"type-value", "meta_description":"Grid points number", "meta_parent_section":"x_turbomole_section_functionals", "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlInOut_grid_radial_grid_size", + "meta_name":"x_turbomole_controlinout_grid_radial_grid_size", "meta_type":"type-value", "meta_description":"The size of the radial grid", "meta_parent_section":"x_turbomole_section_functionals", "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlInOut_grid_radial_integration", + "meta_name":"x_turbomole_controlinout_grid_radial_integration", "meta_type":"type-value", "meta_description":"The radial integration type", "meta_parent_section":"x_turbomole_section_functionals", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_controlInOut_grid_size", + "meta_name":"x_turbomole_controlinout_grid_size", "meta_type":"type-value", "meta_description":"The size of the used grid", "meta_parent_section":"x_turbomole_section_functionals", @@ -241,62 +241,62 @@ "meta_parent_section":"section_method", "meta_data_type":"string" },{ - "meta_name":"x_turbomole_eigenvalue_correlation_perturbativeGW", + "meta_name":"x_turbomole_eigenvalue_correlation_perturbativegw", "meta_type":"type-value", "meta_description":[ "Correlation energy at a given eigenstate from perturbative ", "GW"], - "meta_parent_section":"x_turbomole_section_eigenvalues_GW", + "meta_parent_section":"x_turbomole_section_eigenvalues_gw", "meta_data_type":"float", "meta_repeats":true, "meta_units":"J" },{ - "meta_name":"x_turbomole_eigenvalue_ExactExchange_perturbativeGW", + "meta_name":"x_turbomole_eigenvalue_exactexchange_perturbativegw", "meta_type":"type-value", "meta_description":[ "Exact exchange energy at given eigenstate from perturbative ", "GW"], - "meta_parent_section":"x_turbomole_section_eigenvalues_GW", + "meta_parent_section":"x_turbomole_section_eigenvalues_gw", "meta_data_type":"float", "meta_repeats":true, "meta_units":"J" },{ - "meta_name":"x_turbomole_eigenvalue_ExchangeCorrelation_perturbativeGW", + "meta_name":"x_turbomole_eigenvalue_exchangecorrelation_perturbativegw", "meta_type":"type-value", "meta_description":[ "Self-energy at a given eigenstate from perturbative ", "GW"], - "meta_parent_section":"x_turbomole_section_eigenvalues_GW", + "meta_parent_section":"x_turbomole_section_eigenvalues_gw", "meta_data_type":"float", "meta_repeats":true, "meta_units":"J" },{ - "meta_name":"x_turbomole_eigenvalue_ks_ExchangeCorrelation", + "meta_name":"x_turbomole_eigenvalue_ks_exchangecorrelation", "meta_type":"type-value", "meta_description":[ "KS exchange correlation energy at a given eigenstate needed to calculate the ", "quasi-particle energy in perturbative GW"], - "meta_parent_section":"x_turbomole_section_eigenvalues_GW", + "meta_parent_section":"x_turbomole_section_eigenvalues_gw", "meta_data_type":"float", "meta_repeats":true, "meta_units":"J" },{ - "meta_name":"x_turbomole_eigenvalue_ks_GroundState", + "meta_name":"x_turbomole_eigenvalue_ks_groundstate", "meta_type":"type-value", "meta_description":[ "KS ground state energy at a given eigenstate needed in perturbative ", "GW"], - "meta_parent_section":"x_turbomole_section_eigenvalues_GW", + "meta_parent_section":"x_turbomole_section_eigenvalues_gw", "meta_data_type":"float", "meta_repeats":true, "meta_units":"J" },{ - "meta_name":"x_turbomole_eigenvalue_quasiParticle_energy", + "meta_name":"x_turbomole_eigenvalue_quasiparticle_energy", "meta_type":"type-value", "meta_description":[ "Quasiparticle energy at a given eigenstate from perturbative ", "GW"], - "meta_parent_section":"x_turbomole_section_eigenvalues_GW", + "meta_parent_section":"x_turbomole_section_eigenvalues_gw", "meta_data_type":"float", "meta_repeats":true, "meta_units":"J" @@ -340,10 +340,10 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"x_turbomole_ExchangeCorrelation_perturbativeGW_derivation", + "meta_name":"x_turbomole_exchangecorrelation_perturbativegw_derivation", "meta_type":"type-value", "meta_description":"TODO:", - "meta_parent_section":"x_turbomole_section_eigenvalues_GW", + "meta_parent_section":"x_turbomole_section_eigenvalues_gw", "meta_data_type":"float", "meta_repeats":true },{ @@ -420,7 +420,7 @@ "meta_description":"The employed GW approximation.", "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_GW"], + "settings_gw"], "meta_data_type":"string" },{ "meta_name":"x_turbomole_gw_eta_factor", @@ -431,7 +431,7 @@ "approximation."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_GW"], + "settings_gw"], "meta_data_type":"float", "meta_units":"J" },{ @@ -443,7 +443,7 @@ "interaction."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_GW"], + "settings_gw"], "meta_data_type":"boolean" },{ "meta_name":"x_turbomole_module", @@ -546,7 +546,7 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"x_turbomole_section_eigenvalues_GW", + "meta_name":"x_turbomole_section_eigenvalues_gw", "meta_type":"type-section", "meta_description":[ "section for the eigenvalues of a GW calculation (at present only pertubative ", @@ -642,17 +642,17 @@ "meta_parent_section":"section_single_configuration_calculation", "meta_data_type":"float" },{ - "meta_name":"x_turbomole_XC_functional_type", + "meta_name":"x_turbomole_xc_functional_type", "meta_type":"type-value", "meta_description":"XC functional type", "meta_parent_section":"x_turbomole_section_functionals", "meta_data_type":"string", "meta_repeats":true },{ - "meta_name":"x_turbomole_Z_factor", + "meta_name":"x_turbomole_z_factor", "meta_type":"type-value", "meta_description":"TODO:", - "meta_parent_section":"x_turbomole_section_eigenvalues_GW", + "meta_parent_section":"x_turbomole_section_eigenvalues_gw", "meta_data_type":"float", "meta_repeats":true }] diff --git a/meta_info/meta_dictionary/vasp.meta_dictionary.json b/meta_info/meta_dictionary/vasp.meta_dictionary.json index ff63ed4..ea5c5cc 100644 --- a/meta_info/meta_dictionary/vasp.meta_dictionary.json +++ b/meta_info/meta_dictionary/vasp.meta_dictionary.json @@ -36,7 +36,7 @@ }], "meta_referenced_section":"section_method_atom_kind" },{ - "meta_name":"x_vasp_incar_ALGO", + "meta_name":"x_vasp_incar_algo", "meta_type":"type-value", "meta_description":[ "algorithm: Normal (Davidson) | Fast | Very_Fast (RMM-DIIS) | Conjugate | All | ", @@ -47,7 +47,7 @@ "x_vasp_incar_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incar_AMIX", + "meta_name":"x_vasp_incar_amix", "meta_type":"type-value", "meta_description":"mixing amount. Value stored in incar.", "meta_parent_section":"section_method", @@ -55,7 +55,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_APACO", + "meta_name":"x_vasp_incar_apaco", "meta_type":"type-value", "meta_description":[ "maximum distance for pair correlation function. Value stored in ", @@ -65,7 +65,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_BMIX", + "meta_name":"x_vasp_incar_bmix", "meta_type":"type-value", "meta_description":"tags for mixing. Value stored in incar.", "meta_parent_section":"section_method", @@ -73,7 +73,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_DEPER", + "meta_name":"x_vasp_incar_deper", "meta_type":"type-value", "meta_description":[ "relative energy change error. Value stored in ", @@ -83,7 +83,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_DIPOL", + "meta_name":"x_vasp_incar_dipol", "meta_type":"type-value", "meta_description":[ "center of cell for dipol. Value stored in ", @@ -96,7 +96,7 @@ "meta_dimension_fixed":3 }] },{ - "meta_name":"x_vasp_incar_EBREAK", + "meta_name":"x_vasp_incar_ebreak", "meta_type":"type-value", "meta_description":[ "fine tuning of diagonalization accuracy (EDIFF/N-BANDS/4). Value stored in ", @@ -106,7 +106,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_EDIFF", + "meta_name":"x_vasp_incar_ediff", "meta_type":"type-value", "meta_description":[ "stopping-criterion for electronic upd. Value stored in ", @@ -116,7 +116,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_EDIFFG", + "meta_name":"x_vasp_incar_ediffg", "meta_type":"type-value", "meta_description":[ "stopping-criterion for ionic upd. Value stored in ", @@ -126,7 +126,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_EMIN", + "meta_name":"x_vasp_incar_emin", "meta_type":"type-value", "meta_description":[ "EMAX energy-range for DOSCAR file. Value stored in ", @@ -136,7 +136,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_ENCUT", + "meta_name":"x_vasp_incar_encut", "meta_type":"type-value", "meta_description":"energy cutoff in eV. Value stored in incar.", "meta_parent_section":"section_method", @@ -145,7 +145,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_ENMAX", + "meta_name":"x_vasp_incar_enmax", "meta_type":"type-value", "meta_description":[ "Maximum cutoff (normally specified only in POTCAR). Value stored in ", @@ -155,7 +155,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_GGA", + "meta_name":"x_vasp_incar_gga", "meta_type":"type-value", "meta_description":[ "xc-type: 91 Perdew -Wang 91, PE Perdew-Burke-Ernzerhof, RP revised ", @@ -167,7 +167,7 @@ "x_vasp_incar_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incar_IALGO", + "meta_name":"x_vasp_incar_ialgo", "meta_type":"type-value", "meta_description":[ "algorithm: use only 8 (CG) or 48 (RMM DIIS). Value stored in ", @@ -177,7 +177,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_IBRION", + "meta_name":"x_vasp_incar_ibrion", "meta_type":"type-value", "meta_description":[ "ionic relaxation: 0-MD 1-quasi-New 2-CG. Value stored in ", @@ -187,7 +187,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_ICHARG", + "meta_name":"x_vasp_incar_icharg", "meta_type":"type-value", "meta_description":[ "charge: 1-file 2-atom 10-const. Value stored in ", @@ -197,7 +197,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_INIWAV", + "meta_name":"x_vasp_incar_iniwav", "meta_type":"type-value", "meta_description":[ "initial electr wf. : 0-lowe 1-rand. Value stored in ", @@ -207,7 +207,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_ISIF", + "meta_name":"x_vasp_incar_isif", "meta_type":"type-value", "meta_description":[ "calculate stress and what to relax. Value stored in ", @@ -217,7 +217,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_ISMEAR", + "meta_name":"x_vasp_incar_ismear", "meta_type":"type-value", "meta_description":[ "part. occupancies: -5 Bloechl -4-tet -1-fermi 0-gaus >0 MP. Value stored in ", @@ -227,7 +227,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_ISPIN", + "meta_name":"x_vasp_incar_ispin", "meta_type":"type-value", "meta_description":[ "spin polarized calculation (2-yes 1-no). Value stored in ", @@ -237,7 +237,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_ISTART", + "meta_name":"x_vasp_incar_istart", "meta_type":"type-value", "meta_description":[ "ISTART startjob: 0-new 1-cont 2-samecut. Value stored in ", @@ -247,7 +247,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_ISYM", + "meta_name":"x_vasp_incar_isym", "meta_type":"type-value", "meta_description":[ "symmetry: 0-nonsym 1-usesym. Value stored in ", @@ -257,7 +257,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_IWAVPR", + "meta_name":"x_vasp_incar_iwavpr", "meta_type":"type-value", "meta_description":[ "prediction of wf.: 0-non 1-charg 2-wave 3-comb. Value stored in ", @@ -267,7 +267,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_KBLOCK", + "meta_name":"x_vasp_incar_kblock", "meta_type":"type-value", "meta_description":"outer block. Value stored in incar.", "meta_parent_section":"section_method", @@ -275,7 +275,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_LASYNC", + "meta_name":"x_vasp_incar_lasync", "meta_type":"type-value", "meta_description":[ "overlap communcation with calculations. Value stored in ", @@ -285,7 +285,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_LCHARG", + "meta_name":"x_vasp_incar_lcharg", "meta_type":"type-value", "meta_description":"create CHGCAR. Value stored in incar.", "meta_parent_section":"section_method", @@ -293,7 +293,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_LCORR", + "meta_name":"x_vasp_incar_lcorr", "meta_type":"type-value", "meta_description":[ "Harris-correction to forces. Value stored in ", @@ -303,7 +303,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_LDAU", + "meta_name":"x_vasp_incar_ldau", "meta_type":"type-value", "meta_description":[ "Switches on the L(S)DA+U approach. Value stored in ", @@ -313,7 +313,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_LELF", + "meta_name":"x_vasp_incar_lelf", "meta_type":"type-value", "meta_description":"create ELFCAR. Value stored in incar.", "meta_parent_section":"section_method", @@ -321,7 +321,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_LORBIT", + "meta_name":"x_vasp_incar_lorbit", "meta_type":"type-value", "meta_description":"create PROOUT. Value stored in incar.", "meta_parent_section":"section_method", @@ -329,7 +329,7 @@ "x_vasp_incar_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incar_LPLANE", + "meta_name":"x_vasp_incar_lplane", "meta_type":"type-value", "meta_description":[ "if data distribution in real space is done plane wise. Value stored in ", @@ -339,7 +339,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_LREAL", + "meta_name":"x_vasp_incar_lreal", "meta_type":"type-value", "meta_description":[ "non-local projectors in real space. Value stored in ", @@ -349,7 +349,7 @@ "x_vasp_incar_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incar_LSCALAPACK", + "meta_name":"x_vasp_incar_lscalapack", "meta_type":"type-value", "meta_description":"switch off scaLAPACK. Value stored in incar.", "meta_parent_section":"section_method", @@ -357,7 +357,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_LSCALU", + "meta_name":"x_vasp_incar_lscalu", "meta_type":"type-value", "meta_description":[ "switch off LU decomposition. Value stored in ", @@ -367,7 +367,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_LVHAR", + "meta_name":"x_vasp_incar_lvhar", "meta_type":"type-value", "meta_description":[ "Determines whether the total local potential (file LOCPOT ) contains the entire ", @@ -381,7 +381,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_LVTOT", + "meta_name":"x_vasp_incar_lvtot", "meta_type":"type-value", "meta_description":"create LOCPOT. Value stored in incar.", "meta_parent_section":"section_method", @@ -389,7 +389,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_LWAVE", + "meta_name":"x_vasp_incar_lwave", "meta_type":"type-value", "meta_description":"create WAVECAR. Value stored in incar.", "meta_parent_section":"section_method", @@ -397,7 +397,7 @@ "x_vasp_incar_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incar_MAGMOM", + "meta_name":"x_vasp_incar_magmom", "meta_type":"type-value", "meta_description":[ "initial magnetic moments. Value stored in ", @@ -410,7 +410,7 @@ "meta_dimension_symbolic":"numer_of_magmom" }] },{ - "meta_name":"x_vasp_incar_NBANDS", + "meta_name":"x_vasp_incar_nbands", "meta_type":"type-value", "meta_description":[ "Number of bands included in the calculation. Value stored in ", @@ -420,7 +420,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NBLK", + "meta_name":"x_vasp_incar_nblk", "meta_type":"type-value", "meta_description":[ "Blocking for some BLAS calls. Value stored in ", @@ -430,7 +430,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NBLOCK", + "meta_name":"x_vasp_incar_nblock", "meta_type":"type-value", "meta_description":"inner block. Value stored in incar.", "meta_parent_section":"section_method", @@ -438,7 +438,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NELECT", + "meta_name":"x_vasp_incar_nelect", "meta_type":"type-value", "meta_description":[ "total number of electrons. Value stored in ", @@ -448,7 +448,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_NELM", + "meta_name":"x_vasp_incar_nelm", "meta_type":"type-value", "meta_description":[ "max nr. of electronic steps. Value stored in ", @@ -459,7 +459,7 @@ "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_vasp_incar_NELMDL", + "meta_name":"x_vasp_incar_nelmdl", "meta_type":"type-value", "meta_description":[ "number of non self consistent electronic steps. Value stored in ", @@ -469,7 +469,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NELMIN", + "meta_name":"x_vasp_incar_nelmin", "meta_type":"type-value", "meta_description":[ "min nr. of electronic steps. Value stored in ", @@ -479,7 +479,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NGX", + "meta_name":"x_vasp_incar_ngx", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the orbitals along the first lattice ", @@ -489,7 +489,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NGXF", + "meta_name":"x_vasp_incar_ngxf", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the charges along the first lattice ", @@ -499,7 +499,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NGY", + "meta_name":"x_vasp_incar_ngy", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the orbitals along the second lattice ", @@ -509,7 +509,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NGYF", + "meta_name":"x_vasp_incar_ngyf", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the charges along the second lattice ", @@ -519,7 +519,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NGZ", + "meta_name":"x_vasp_incar_ngz", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the orbitals along the third lattice ", @@ -529,7 +529,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NGZF", + "meta_name":"x_vasp_incar_ngzf", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the charges along the third lattice ", @@ -539,7 +539,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NPACO", + "meta_name":"x_vasp_incar_npaco", "meta_type":"type-value", "meta_description":[ "number of slots in pair correlation function. Value stored in ", @@ -549,7 +549,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NPAR", + "meta_name":"x_vasp_incar_npar", "meta_type":"type-value", "meta_description":[ "parallelization over bands. Value stored in ", @@ -559,7 +559,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NSIM", + "meta_name":"x_vasp_incar_nsim", "meta_type":"type-value", "meta_description":[ "number of bands are optimized at the same time with RMM-DIIS (IALGO=48). Value ", @@ -569,7 +569,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NSW", + "meta_name":"x_vasp_incar_nsw", "meta_type":"type-value", "meta_description":[ "number of steps for ionic upd. Value stored in ", @@ -579,7 +579,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NUPDOWN", + "meta_name":"x_vasp_incar_nupdown", "meta_type":"type-value", "meta_description":[ "fix spin moment to specified value. Value stored in ", @@ -589,7 +589,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_NWRITE", + "meta_name":"x_vasp_incar_nwrite", "meta_type":"type-value", "meta_description":[ "verbosity (how much information is written by vasp). Value stored in ", @@ -603,7 +603,7 @@ "meta_type":"type-abstract", "meta_description":"Incar parameters. Value stored in incar." },{ - "meta_name":"x_vasp_incar_POMASS", + "meta_name":"x_vasp_incar_pomass", "meta_type":"type-value", "meta_description":"mass of ions in am. Value stored in incar.", "meta_parent_section":"section_method", @@ -611,7 +611,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_POTIM", + "meta_name":"x_vasp_incar_potim", "meta_type":"type-value", "meta_description":[ "time-step for ion-motion (fs). Value stored in ", @@ -621,7 +621,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_PREC", + "meta_name":"x_vasp_incar_prec", "meta_type":"type-value", "meta_description":[ "precision: medium, high or low, normal, accurate. Value stored in ", @@ -631,7 +631,7 @@ "x_vasp_incar_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incar_ROPT", + "meta_name":"x_vasp_incar_ropt", "meta_type":"type-value", "meta_description":[ "determines how precise the projectors are represented in real space. Value ", @@ -644,7 +644,7 @@ "meta_dimension_symbolic":"number_of_atom_types" }] },{ - "meta_name":"x_vasp_incar_RWIGS", + "meta_name":"x_vasp_incar_rwigs", "meta_type":"type-value", "meta_description":[ "Wigner-Seitz radius for each atom type. Value stored in ", @@ -657,7 +657,7 @@ "meta_dimension_symbolic":"numer_of_atom_types" }] },{ - "meta_name":"x_vasp_incar_SIGMA", + "meta_name":"x_vasp_incar_sigma", "meta_type":"type-value", "meta_description":[ "broadening in eV -4-tet -1-fermi 0-gaus. Value stored in ", @@ -667,7 +667,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_SMASS", + "meta_name":"x_vasp_incar_smass", "meta_type":"type-value", "meta_description":[ "Nose mass-parameter (am). Value stored in ", @@ -677,7 +677,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_SYMPREC", + "meta_name":"x_vasp_incar_symprec", "meta_type":"type-value", "meta_description":[ "precision in symmetry routines. Value stored in ", @@ -687,7 +687,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_SYSTEM", + "meta_name":"x_vasp_incar_system", "meta_type":"type-value", "meta_description":[ "Name for the system (user given denomination). Value stored in ", @@ -697,7 +697,7 @@ "x_vasp_incar_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incar_TEBEG", + "meta_name":"x_vasp_incar_tebeg", "meta_type":"type-value", "meta_description":[ "temperature at the start of the run. Value stored in ", @@ -707,7 +707,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_TEEND", + "meta_name":"x_vasp_incar_teend", "meta_type":"type-value", "meta_description":[ "temperature at the end of the run. Value stored in ", @@ -717,7 +717,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_TIME", + "meta_name":"x_vasp_incar_time", "meta_type":"type-value", "meta_description":[ "trial time step size during steepest descent phase. Value stored in ", @@ -727,7 +727,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_VOSKOWN", + "meta_name":"x_vasp_incar_voskown", "meta_type":"type-value", "meta_description":[ "use Vosko, Wilk, Nusair interpolation. Value stored in ", @@ -737,7 +737,7 @@ "x_vasp_incar_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incar_WEIMIN", + "meta_name":"x_vasp_incar_weimin", "meta_type":"type-value", "meta_description":[ "fine tuning of diagonalization accuracy (eigenvalues within this thrshold are ", @@ -747,7 +747,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incar_ZVAL", + "meta_name":"x_vasp_incar_zval", "meta_type":"type-value", "meta_description":"ionic valence. Value stored in incar.", "meta_parent_section":"section_method", @@ -755,7 +755,7 @@ "x_vasp_incar_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_ALGO", + "meta_name":"x_vasp_incarout_algo", "meta_type":"type-value", "meta_description":[ "algorithm: Normal (Davidson) | Fast | Very_Fast (RMM-DIIS) | Conjugate | All | ", @@ -763,123 +763,123 @@ "after evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incarOut_AMIX", + "meta_name":"x_vasp_incarout_amix", "meta_type":"type-value", "meta_description":[ "mixing amount. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_APACO", + "meta_name":"x_vasp_incarout_apaco", "meta_type":"type-value", "meta_description":[ "maximum distance for pair correlation function. Value prinded out after ", "evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_BMIX", + "meta_name":"x_vasp_incarout_bmix", "meta_type":"type-value", "meta_description":[ "tags for mixing. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_DEPER", + "meta_name":"x_vasp_incarout_deper", "meta_type":"type-value", "meta_description":[ "relative energy change error. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_DIPOL", + "meta_name":"x_vasp_incarout_dipol", "meta_type":"type-value", "meta_description":[ "center of cell for dipol. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float", "meta_dimension":[{ "meta_dimension_fixed":3 }] },{ - "meta_name":"x_vasp_incarOut_EBREAK", + "meta_name":"x_vasp_incarout_ebreak", "meta_type":"type-value", "meta_description":[ "fine tuning of diagonalization accuracy (EDIFF/N-BANDS/4). Value prinded out ", "after evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_EDIFF", + "meta_name":"x_vasp_incarout_ediff", "meta_type":"type-value", "meta_description":[ "stopping-criterion for electronic upd. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_EDIFFG", + "meta_name":"x_vasp_incarout_ediffg", "meta_type":"type-value", "meta_description":[ "stopping-criterion for ionic upd. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_EMIN", + "meta_name":"x_vasp_incarout_emin", "meta_type":"type-value", "meta_description":[ "EMAX energy-range for DOSCAR file. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_ENCUT", + "meta_name":"x_vasp_incarout_encut", "meta_type":"type-value", "meta_description":[ "energy cutoff in eV. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_ENMAX", + "meta_name":"x_vasp_incarout_enmax", "meta_type":"type-value", "meta_description":[ "Maximum cutoff (normally specified only in POTCAR). Value prinded out after ", "evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_GGA", + "meta_name":"x_vasp_incarout_gga", "meta_type":"type-value", "meta_description":[ "xc-type: 91 Perdew -Wang 91, PE Perdew-Burke-Ernzerhof, RP revised ", @@ -888,220 +888,220 @@ "prinded out after evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incarOut_IALGO", + "meta_name":"x_vasp_incarout_ialgo", "meta_type":"type-value", "meta_description":[ "algorithm: use only 8 (CG) or 48 (RMM DIIS). Value prinded out after evaluating ", "the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_IBRION", + "meta_name":"x_vasp_incarout_ibrion", "meta_type":"type-value", "meta_description":[ "ionic relaxation: 0-MD 1-quasi-New 2-CG. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_ICHARG", + "meta_name":"x_vasp_incarout_icharg", "meta_type":"type-value", "meta_description":[ "charge: 1-file 2-atom 10-const. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_INIWAV", + "meta_name":"x_vasp_incarout_iniwav", "meta_type":"type-value", "meta_description":[ "initial electr wf. : 0-lowe 1-rand. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_ISIF", + "meta_name":"x_vasp_incarout_isif", "meta_type":"type-value", "meta_description":[ "calculate stress and what to relax. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_ISMEAR", + "meta_name":"x_vasp_incarout_ismear", "meta_type":"type-value", "meta_description":[ "part. occupancies: -5 Bloechl -4-tet -1-fermi 0-gaus >0 MP. Value prinded out ", "after evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_ISPIN", + "meta_name":"x_vasp_incarout_ispin", "meta_type":"type-value", "meta_description":[ "spin polarized calculation (2-yes 1-no). Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_ISTART", + "meta_name":"x_vasp_incarout_istart", "meta_type":"type-value", "meta_description":[ "ISTART startjob: 0-new 1-cont 2-samecut. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_ISYM", + "meta_name":"x_vasp_incarout_isym", "meta_type":"type-value", "meta_description":[ "symmetry: 0-nonsym 1-usesym. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_IWAVPR", + "meta_name":"x_vasp_incarout_iwavpr", "meta_type":"type-value", "meta_description":[ "prediction of wf.: 0-non 1-charg 2-wave 3-comb. Value prinded out after ", "evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_KBLOCK", + "meta_name":"x_vasp_incarout_kblock", "meta_type":"type-value", "meta_description":[ "outer block. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_LASYNC", + "meta_name":"x_vasp_incarout_lasync", "meta_type":"type-value", "meta_description":[ "overlap communcation with calculations. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_LCHARG", + "meta_name":"x_vasp_incarout_lcharg", "meta_type":"type-value", "meta_description":[ "create CHGCAR. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_LCORR", + "meta_name":"x_vasp_incarout_lcorr", "meta_type":"type-value", "meta_description":[ "Harris-correction to forces. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_LDAU", + "meta_name":"x_vasp_incarout_ldau", "meta_type":"type-value", "meta_description":[ "Switches on the L(S)DA+U approach. Value printed out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_LELF", + "meta_name":"x_vasp_incarout_lelf", "meta_type":"type-value", "meta_description":[ "create ELFCAR. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_LORBIT", + "meta_name":"x_vasp_incarout_lorbit", "meta_type":"type-value", "meta_description":[ "create PROOUT. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incarOut_LPLANE", + "meta_name":"x_vasp_incarout_lplane", "meta_type":"type-value", "meta_description":[ "if data distribution in real space is done plane wise. Value prinded out after ", "evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_LREAL", + "meta_name":"x_vasp_incarout_lreal", "meta_type":"type-value", "meta_description":[ "non-local projectors in real space. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incarOut_LSCALAPACK", + "meta_name":"x_vasp_incarout_lscalapack", "meta_type":"type-value", "meta_description":[ "switch off scaLAPACK. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_LSCALU", + "meta_name":"x_vasp_incarout_lscalu", "meta_type":"type-value", "meta_description":[ "switch off LU decomposition. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_LVHAR", + "meta_name":"x_vasp_incarout_lvhar", "meta_type":"type-value", "meta_description":[ "Determines whether the total local potential (file LOCPOT ) contains the entire ", @@ -1112,114 +1112,114 @@ "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_LVTOT", + "meta_name":"x_vasp_incarout_lvtot", "meta_type":"type-value", "meta_description":[ "create LOCPOT. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_LWAVE", + "meta_name":"x_vasp_incarout_lwave", "meta_type":"type-value", "meta_description":[ "create WAVECAR. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean" },{ - "meta_name":"x_vasp_incarOut_MAGMOM", + "meta_name":"x_vasp_incarout_magmom", "meta_type":"type-value", "meta_description":[ "initial magnetic moments. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float", "meta_dimension":[{ "meta_dimension_symbolic":"numer_of_magmom" }] },{ - "meta_name":"x_vasp_incarOut_NBANDS", + "meta_name":"x_vasp_incarout_nbands", "meta_type":"type-value", "meta_description":[ "Number of bands included in the calculation. Value prinded out after evaluating ", "the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NBLK", + "meta_name":"x_vasp_incarout_nblk", "meta_type":"type-value", "meta_description":[ "Blocking for some BLAS calls. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NBLOCK", + "meta_name":"x_vasp_incarout_nblock", "meta_type":"type-value", "meta_description":[ "inner block. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NELECT", + "meta_name":"x_vasp_incarout_nelect", "meta_type":"type-value", "meta_description":[ "total number of electrons. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_NELM", + "meta_name":"x_vasp_incarout_nelm", "meta_type":"type-value", "meta_description":[ "max nr. of electronic steps. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int", "meta_repeats":true },{ - "meta_name":"x_vasp_incarOut_NELMDL", + "meta_name":"x_vasp_incarout_nelmdl", "meta_type":"type-value", "meta_description":[ "number of non self consistent electronic steps. Value prinded out after ", "evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NELMIN", + "meta_name":"x_vasp_incarout_nelmin", "meta_type":"type-value", "meta_description":[ "min nr. of electronic steps. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NGX", + "meta_name":"x_vasp_incarout_ngx", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the orbitals along the first lattice ", @@ -1227,10 +1227,10 @@ "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NGXF", + "meta_name":"x_vasp_incarout_ngxf", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the charges along the first lattice ", @@ -1238,10 +1238,10 @@ "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NGY", + "meta_name":"x_vasp_incarout_ngy", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the orbitals along the second lattice ", @@ -1249,10 +1249,10 @@ "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NGYF", + "meta_name":"x_vasp_incarout_ngyf", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the charges along the second lattice ", @@ -1260,10 +1260,10 @@ "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NGZ", + "meta_name":"x_vasp_incarout_ngz", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the orbitals along the third lattice ", @@ -1271,10 +1271,10 @@ "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NGZF", + "meta_name":"x_vasp_incarout_ngzf", "meta_type":"type-value", "meta_description":[ "Number of points of the FFT mesh for the charges along the third lattice ", @@ -1282,212 +1282,212 @@ "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NPACO", + "meta_name":"x_vasp_incarout_npaco", "meta_type":"type-value", "meta_description":[ "number of slots in pair correlation function. Value prinded out after ", "evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NPAR", + "meta_name":"x_vasp_incarout_npar", "meta_type":"type-value", "meta_description":[ "parallelization over bands. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NSIM", + "meta_name":"x_vasp_incarout_nsim", "meta_type":"type-value", "meta_description":[ "number of bands are optimized at the same time with RMM-DIIS (IALGO=48). Value ", "prinded out after evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NSW", + "meta_name":"x_vasp_incarout_nsw", "meta_type":"type-value", "meta_description":[ "number of steps for ionic upd. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NUPDOWN", + "meta_name":"x_vasp_incarout_nupdown", "meta_type":"type-value", "meta_description":[ "fix spin moment to specified value. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_NWRITE", + "meta_name":"x_vasp_incarout_nwrite", "meta_type":"type-value", "meta_description":[ "verbosity (how much information is written by vasp). Value prinded out after ", "evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_param", + "meta_name":"x_vasp_incarout_param", "meta_type":"type-abstract", "meta_description":[ "Incar parameters. Value prinded out after evaluating the ", "input."] },{ - "meta_name":"x_vasp_incarOut_POMASS", + "meta_name":"x_vasp_incarout_pomass", "meta_type":"type-value", "meta_description":[ "mass of ions in am. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_POTIM", + "meta_name":"x_vasp_incarout_potim", "meta_type":"type-value", "meta_description":[ "time-step for ion-motion (fs). Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_PREC", + "meta_name":"x_vasp_incarout_prec", "meta_type":"type-value", "meta_description":[ "precision: medium, high or low, normal, accurate. Value prinded out after ", "evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incarOut_ROPT", + "meta_name":"x_vasp_incarout_ropt", "meta_type":"type-value", "meta_description":[ "determines how precise the projectors are represented in real space. Value ", "prinded out after evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"boolean", "meta_dimension":[{ "meta_dimension_symbolic":"number_of_atom_types" }] },{ - "meta_name":"x_vasp_incarOut_RWIGS", + "meta_name":"x_vasp_incarout_rwigs", "meta_type":"type-value", "meta_description":[ "Wigner-Seitz radius for each atom type. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float", "meta_dimension":[{ "meta_dimension_symbolic":"numer_of_atom_types" }] },{ - "meta_name":"x_vasp_incarOut_SIGMA", + "meta_name":"x_vasp_incarout_sigma", "meta_type":"type-value", "meta_description":[ "broadening in eV -4-tet -1-fermi 0-gaus. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_SMASS", + "meta_name":"x_vasp_incarout_smass", "meta_type":"type-value", "meta_description":[ "Nose mass-parameter (am). Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_SYMPREC", + "meta_name":"x_vasp_incarout_symprec", "meta_type":"type-value", "meta_description":[ "precision in symmetry routines. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_SYSTEM", + "meta_name":"x_vasp_incarout_system", "meta_type":"type-value", "meta_description":[ "Name for the system (user given denomination). Value prinded out after ", "evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"string" },{ - "meta_name":"x_vasp_incarOut_TEBEG", + "meta_name":"x_vasp_incarout_tebeg", "meta_type":"type-value", "meta_description":[ "temperature at the start of the run. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_TEEND", + "meta_name":"x_vasp_incarout_teend", "meta_type":"type-value", "meta_description":[ "temperature at the end of the run. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_TIME", + "meta_name":"x_vasp_incarout_time", "meta_type":"type-value", "meta_description":[ "trial time step size during steepest descent phase. Value prinded out after ", "evaluating the input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_VOSKOWN", + "meta_name":"x_vasp_incarout_voskown", "meta_type":"type-value", "meta_description":[ "use Vosko, Wilk, Nusair interpolation. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"int" },{ - "meta_name":"x_vasp_incarOut_WEIMIN", + "meta_name":"x_vasp_incarout_weimin", "meta_type":"type-value", "meta_description":[ "fine tuning of diagonalization accuracy (eigenvalues within this thrshold are ", @@ -1495,17 +1495,17 @@ "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ - "meta_name":"x_vasp_incarOut_ZVAL", + "meta_name":"x_vasp_incarout_zval", "meta_type":"type-value", "meta_description":[ "ionic valence. Value prinded out after evaluating the ", "input."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "x_vasp_incarOut_param"], + "x_vasp_incarout_param"], "meta_data_type":"float" },{ "meta_name":"x_vasp_k_points_generation_method", diff --git a/meta_info/meta_dictionary/wien2k.meta_dictionary.json b/meta_info/meta_dictionary/wien2k.meta_dictionary.json index f44c31f..0c718fb 100644 --- a/meta_info/meta_dictionary/wien2k.meta_dictionary.json +++ b/meta_info/meta_dictionary/wien2k.meta_dictionary.json @@ -66,7 +66,7 @@ "meta_repeats":true, "meta_units":"m" },{ - "meta_name":"x_wien2k_atomic_number_Z", + "meta_name":"x_wien2k_atomic_number_z", "meta_type":"type-value", "meta_description":"atomic number Z", "meta_parent_section":"x_wien2k_section_equiv_atoms", @@ -164,7 +164,7 @@ "meta_data_type":"float", "meta_units":"J" },{ - "meta_name":"x_wien2k_ene_gap_eV", + "meta_name":"x_wien2k_ene_gap_ev", "meta_type":"type-value", "meta_description":"energy gap in eV", "meta_parent_section":"section_scf_iteration", @@ -360,7 +360,7 @@ "meta_name":"x_wien2k_indxc", "meta_type":"type-value", "meta_description":"exchange-correlation potential, in in0", - "meta_parent_section":"x_wien2k_section_XC", + "meta_parent_section":"x_wien2k_section_xc", "meta_data_type":"string" },{ "meta_name":"x_wien2k_iprint", @@ -401,7 +401,7 @@ "scf_info"], "meta_data_type":"float" },{ - "meta_name":"x_wien2k_LOs", + "meta_name":"x_wien2k_los", "meta_type":"type-value", "meta_description":"LOs", "meta_parent_section":"section_scf_iteration", @@ -466,7 +466,7 @@ "meta_parent_section":"section_system", "meta_data_type":"int" },{ - "meta_name":"x_wien2k_NPT", + "meta_name":"x_wien2k_npt", "meta_type":"type-value", "meta_description":"number of radial mesh points", "meta_parent_section":"x_wien2k_section_equiv_atoms", @@ -511,7 +511,7 @@ "scf_info"], "meta_data_type":"int" },{ - "meta_name":"x_wien2k_R0", + "meta_name":"x_wien2k_r0", "meta_type":"type-value", "meta_description":"first radial mesh point", "meta_parent_section":"x_wien2k_section_equiv_atoms", @@ -541,7 +541,7 @@ "meta_parent_section":"section_method", "meta_data_type":"float" },{ - "meta_name":"x_wien2k_RMT", + "meta_name":"x_wien2k_rmt", "meta_type":"type-value", "meta_description":"atomic sphere radius (muffin-tin radius)", "meta_parent_section":"x_wien2k_section_equiv_atoms", @@ -557,7 +557,7 @@ "meta_repeats":true, "meta_context_identifier":[] },{ - "meta_name":"x_wien2k_section_XC", + "meta_name":"x_wien2k_section_xc", "meta_type":"type-section", "meta_description":"exchange-correlation potential, in in0", "meta_parent_section":"section_method", @@ -605,7 +605,7 @@ "scf_info"], "meta_data_type":"string" },{ - "meta_name":"x_wien2k_system_nameIn", + "meta_name":"x_wien2k_system_namein", "meta_type":"type-value", "meta_description":[ "user given name for this system given in the struct ", diff --git a/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json b/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json index 811a866..9089503 100644 --- a/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json @@ -310,7 +310,7 @@ { "description": "Reference for associated atomic property calculations.", "dtypeStr": "C", - "name": "atomic_reference_DOI", + "name": "atomic_reference_doi", "shape": [], "superNames": [ "section_atomic_property_method" diff --git a/meta_info/nomad_meta_info/castep.nomadmetainfo.json b/meta_info/nomad_meta_info/castep.nomadmetainfo.json index 9e912e5..8f4af74 100644 --- a/meta_info/nomad_meta_info/castep.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/castep.nomadmetainfo.json @@ -259,7 +259,7 @@ "name": "x_castep_frame_time", "shape": [], "superNames": [ - "x_castep_section_SCF_iteration_frame" + "x_castep_section_scf_iteration_frame" ] }, { "description": "CASTEP_store_t_md_frame", @@ -490,7 +490,7 @@ }, { "description": "Phonon DFPT solver method", "dtypeStr": "C", - "name": "x_castep_DFPT_solver_method", + "name": "x_castep_dfpt_solver_method", "shape": [], "superNames": [ "x_castep_section_phonons" @@ -1360,18 +1360,18 @@ }, { "description": "energy_frame_iterations", "dtypeStr": "C", - "name": "x_castep_SCF_frame_energy", + "name": "x_castep_scf_frame_energy", "shape": [], "superNames": [ - "x_castep_section_SCF_iteration_frame" + "x_castep_section_scf_iteration_frame" ] }, { "description": "energy_frame_iterations_gain", "dtypeStr": "C", - "name": "x_castep_SCF_frame_energy_gain", + "name": "x_castep_scf_frame_energy_gain", "shape": [], "superNames": [ - "x_castep_section_SCF_iteration_frame" + "x_castep_section_scf_iteration_frame" ] }, { "description": "energy_frame_wall_end_time", @@ -1379,7 +1379,7 @@ "name": "x_castep_frame_time_scf_iteration_wall_end", "shape": [], "superNames": [ - "x_castep_section_SCF_iteration_frame" + "x_castep_section_scf_iteration_frame" ] }, { "description": "energy_free", @@ -1387,15 +1387,15 @@ "name": "x_castep_frame_energy_free", "shape": [], "superNames": [ - "x_castep_section_SCF_iteration_frame" + "x_castep_section_scf_iteration_frame" ] }, { "description": "energy_free_corrected_for_finite_basis", "dtypeStr": "f", - "name": "x_castep_frame_energy_total_T0", + "name": "x_castep_frame_energy_total_t0", "shape": [], "superNames": [ - "x_castep_section_SCF_iteration_frame" + "x_castep_section_scf_iteration_frame" ] }, { "description": "density_mixing_scheme", @@ -1528,7 +1528,7 @@ }, { "description": "SCF_ts_energy T0 free", "dtypeStr": "f", - "name": "x_castep_scf_ts_T0", + "name": "x_castep_scf_ts_t0", "shape": [], "superNames": [ "x_castep_section_ts_scf" @@ -1597,7 +1597,7 @@ "repeats": true, "shape": [], "superNames": [ - "x_castep_section_DFT_SEDC" + "x_castep_section_dft_sedc" ] }, { "description": "dE/atom", @@ -1606,7 +1606,7 @@ "repeats": true, "shape": [], "superNames": [ - "x_castep_section_DFT_SEDC" + "x_castep_section_dft_sedc" ] }, { "description": "dfmax/atom", @@ -1615,7 +1615,7 @@ "shape": [], "repeats": true, "superNames": [ - "x_castep_section_DFT_SEDC" + "x_castep_section_dft_sedc" ] }, { "description": "structure energy correction", @@ -1623,15 +1623,15 @@ "name": "x_castep_structure_energy_corr", "shape": [], "superNames": [ - "x_castep_section_DFT_SEDC" + "x_castep_section_dft_sedc" ] }, { "description": "PBC image interaction corr.", "dtypeStr": "f", - "name": "x_castep_PBC_image_inter_corr", + "name": "x_castep_pbc_image_inter_corr", "shape": [], "superNames": [ - "x_castep_section_DFT_SEDC" + "x_castep_section_dft_sedc" ] }, { "description": "total energy correction", @@ -1639,7 +1639,7 @@ "name": "x_castep_total_energy_correction", "shape": [], "superNames": [ - "x_castep_section_DFT_SEDC" + "x_castep_section_dft_sedc" ] }, { "description": "correction F max ev/A", @@ -1647,7 +1647,7 @@ "name": "x_castep_total_fmax_correction", "shape": [], "superNames": [ - "x_castep_section_DFT_SEDC" + "x_castep_section_dft_sedc" ] }, { "description": "shell", @@ -1656,7 +1656,7 @@ "shape": [], "repeats": true, "superNames": [ - "x_castep_section_DFT_SEDC" + "x_castep_section_dft_sedc" ] }, { @@ -1665,15 +1665,15 @@ "name": "x_castep_total_dispersion_corrected_free_energy", "shape": [], "superNames": [ - "x_castep_section_DFT_SEDC" + "x_castep_section_dft_sedc" ] }, { "description": "dispersion corrected zero point", "dtypeStr": "f", - "name": "x_castep_disp_corrected_energy_total_T0", + "name": "x_castep_disp_corrected_energy_total_t0", "shape": [], "superNames": [ - "x_castep_section_DFT_SEDC" + "x_castep_section_dft_sedc" ] }, { "description": "-", @@ -1849,7 +1849,7 @@ }, { "description": "-", "kindStr": "type_section", - "name": "x_castep_section_SCF_iteration_frame", + "name": "x_castep_section_scf_iteration_frame", "superNames": [ "section_run" ] @@ -1963,14 +1963,14 @@ }, { "description": "-", "kindStr": "type_section", - "name": "x_castep_section_DFT_SEDC", + "name": "x_castep_section_dft_sedc", "superNames": [ "section_single_configuration_calculation" ] }, { "description": "-", "kindStr": "type_section", - "name": "x_castep_section_van_der_Waals_parameters", + "name": "x_castep_section_van_der_waals_parameters", "superNames": [ "section_run" ] @@ -2215,7 +2215,7 @@ "name": "x_castep_disp_method_name", "shape": [], "superNames": [ - "x_castep_section_van_der_Waals_parameters" + "x_castep_section_van_der_waals_parameters" ] }, { "description": "Total electronic energy calculated with XC_method_scf during the scf iterations is stored in a list", @@ -2230,42 +2230,42 @@ }, { "description": "Parameter for dispersion method G06", "dtypeStr": "f", - "name": "x_castep_Parameter_d", + "name": "x_castep_parameter_d", "shape": [], "superNames": [ - "x_castep_section_van_der_Waals_parameters" + "x_castep_section_van_der_waals_parameters" ] }, { "description": "Parameter for dispersion method OBS", "dtypeStr": "f", - "name": "x_castep_Parameter_LAMBDA", + "name": "x_castep_parameter_lambda", "shape": [], "superNames": [ - "x_castep_section_van_der_Waals_parameters" + "x_castep_section_van_der_waals_parameters" ] }, { "description": "Parameter for dispersion method OBS", "dtypeStr": "f", - "name": "x_castep_Parameter_n", + "name": "x_castep_parameter_n", "shape": [], "superNames": [ - "x_castep_section_van_der_Waals_parameters" + "x_castep_section_van_der_waals_parameters" ] }, { "description": "Parameter for dispersion method G06", "dtypeStr": "f", - "name": "x_castep_Parameter_s6", + "name": "x_castep_parameter_s6", "shape": [], "superNames": [ - "x_castep_section_van_der_Waals_parameters" + "x_castep_section_van_der_waals_parameters" ] }, { "description": "Parameter for dispersion method TS", "dtypeStr": "f", - "name": "x_castep_Parameter_sR", + "name": "x_castep_parameter_sr", "shape": [], "superNames": [ - "x_castep_section_van_der_Waals_parameters" + "x_castep_section_van_der_waals_parameters" ] }] } diff --git a/meta_info/nomad_meta_info/common.nomadmetainfo.json b/meta_info/nomad_meta_info/common.nomadmetainfo.json index e996c02..ff3ec1e 100644 --- a/meta_info/nomad_meta_info/common.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/common.nomadmetainfo.json @@ -28,7 +28,7 @@ { "description": "DFT+U-orbital setting: value J (exchange interaction)", "dtypeStr": "f", - "name": "dft_plus_u_orbital_J", + "name": "dft_plus_u_orbital_j", "shape": [], "superNames": [ "energy_value", @@ -47,7 +47,7 @@ { "description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it", "dtypeStr": "f", - "name": "dft_plus_u_orbital_U_effective", + "name": "dft_plus_u_orbital_u_effective", "shape": [], "superNames": [ "energy_value", @@ -57,7 +57,7 @@ { "description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)", "dtypeStr": "f", - "name": "dft_plus_u_orbital_U", + "name": "dft_plus_u_orbital_u", "shape": [], "superNames": [ "energy_value", @@ -76,11 +76,11 @@ { "description": "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the self-consistent density of the target XC functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).", "dtypeStr": "f", - "name": "energy_C_mGGA", + "name": "energy_c_mgga", "repeats": false, "shape": [], "superNames": [ - "energy_type_C" + "energy_type_c" ], "units": "J" }, @@ -171,7 +171,7 @@ { "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the self consistent density of the target functional, scaled accordingly to the mixing parameter.", "dtypeStr": "f", - "name": "energy_X_mGGA_scaled", + "name": "energy_x_mgga_scaled", "repeats": false, "shape": [], "superNames": [ @@ -183,11 +183,11 @@ { "description": "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the self consistent density of the target functional (full unscaled value, i.e., not scaled due to exact-exchange mixing).", "dtypeStr": "f", - "name": "energy_X_mGGA", + "name": "energy_x_mgga", "repeats": false, "shape": [], "superNames": [ - "energy_type_X" + "energy_type_x" ], "units": "J" }, @@ -411,7 +411,7 @@ { "description": "Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - Full-frequency random-phase approximation; 'ppm' - Godby-Needs plasmon-pole model Godby and Needs, Phys. Rev. Lett. 62, 1169 (1989); 'ppm_hl' - Hybertsen and Louie, Phys. Rev. B 34, 5390 (1986); 'ppm_lh' - von der Linden and P. Horsh, Phys. Rev. B 37, 8351 (1988); 'ppm_fe' - Farid and Engel, Phys. Rev. B 47,15931 (1993); 'cdm' - Contour deformation method, Phys. Rev. B 67, 155208 (2003).)", "dtypeStr": "C", - "name": "gw_screened_Coulomb", + "name": "gw_screened_coulomb", "shape": [], "superNames": [ "section_method" @@ -483,7 +483,7 @@ "units": "J" }, { - "description": "Exchange-correlation functional of the ground-state calculation. See XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional", + "description": "Exchange-correlation functional of the ground-state calculation. See xc_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional", "dtypeStr": "C", "name": "gw_starting_point", "shape": [], @@ -727,7 +727,7 @@ { "description": "angular basis L", "dtypeStr": "i", - "name": "soap_angular_basis_L", + "name": "soap_angular_basis_l", "repeats": false, "shape": [], "superNames": [ diff --git a/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json b/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json index bbf6318..f1f59ea 100644 --- a/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json @@ -2,7 +2,7 @@ "type": "nomad_meta_info_1_0", "description": "Metainfo for the values parsed from a CP2K input file.", "dependencies": [ { - "relativePath": "cp2k.general.nomadmetainfo.json" + "relativePath": "cp2k_general.nomadmetainfo.json" }], "metaInfos": [ { "description": "CP2K Basis Set Standard Format", diff --git a/meta_info/nomad_meta_info/cp2k_general.nomadmetainfo.json b/meta_info/nomad_meta_info/cp2k_general.nomadmetainfo.json index 4fd8179..68c5db7 100644 --- a/meta_info/nomad_meta_info/cp2k_general.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/cp2k_general.nomadmetainfo.json @@ -78,7 +78,7 @@ ], "units": "J" }, { - "description": "Total electronic energy calculated with XC_method during the self-consistent field (SCF) iterations.", + "description": "Total electronic energy calculated with xc_method during the self-consistent field (SCF) iterations.", "dtypeStr": "f", "name": "x_cp2k_energy_total_scf_iteration", "repeats": false, @@ -100,7 +100,7 @@ }, { "description": "Exchange-correlation (XC) energy during the self-consistent field (SCF) iteration.", "dtypeStr": "f", - "name": "x_cp2k_energy_XC_scf_iteration", + "name": "x_cp2k_energy_xc_scf_iteration", "repeats": false, "shape": [], "superNames": [ @@ -1145,7 +1145,7 @@ "kindStr": "type_section", "name": "x_cp2k_section_vdw_settings", "superNames": [ - "settings_van_der_Waals", + "settings_van_der_waals", "section_method" ] }, { diff --git a/meta_info/nomad_meta_info/cpmd.nomadmetainfo.json b/meta_info/nomad_meta_info/cpmd.nomadmetainfo.json index d55769c..33cd251 100644 --- a/meta_info/nomad_meta_info/cpmd.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/cpmd.nomadmetainfo.json @@ -2,7 +2,7 @@ "type": "nomad_meta_info_1_0", "description": "Metainfo for the values parsed from a CPMD input file.", "dependencies": [ { - "relativePath": "cpmd.general.nomadmetainfo.json" + "relativePath": "cpmd_general.nomadmetainfo.json" }], "metaInfos": [ { "description": "The options given for keyword ATOMIC_CHARGES.", diff --git a/meta_info/nomad_meta_info/cpmd_general.nomadmetainfo.json b/meta_info/nomad_meta_info/cpmd_general.nomadmetainfo.json index 100faab..5612117 100644 --- a/meta_info/nomad_meta_info/cpmd_general.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/cpmd_general.nomadmetainfo.json @@ -217,7 +217,7 @@ }, { "description": "Lattice vector A1", "dtypeStr": "C", - "name": "x_cpmd_lattice_vector_A1", + "name": "x_cpmd_lattice_vector_a1", "shape": [], "superNames": [ "x_cpmd_section_supercell" @@ -225,7 +225,7 @@ }, { "description": "Lattice vector A2", "dtypeStr": "C", - "name": "x_cpmd_lattice_vector_A2", + "name": "x_cpmd_lattice_vector_a2", "shape": [], "superNames": [ "x_cpmd_section_supercell" @@ -233,7 +233,7 @@ }, { "description": "Lattice vector A3", "dtypeStr": "C", - "name": "x_cpmd_lattice_vector_A3", + "name": "x_cpmd_lattice_vector_a3", "shape": [], "superNames": [ "x_cpmd_section_supercell" @@ -241,7 +241,7 @@ }, { "description": "Reciprocal lattice vector B1", "dtypeStr": "C", - "name": "x_cpmd_reciprocal_lattice_vector_B1", + "name": "x_cpmd_reciprocal_lattice_vector_b1", "shape": [], "superNames": [ "x_cpmd_section_supercell" @@ -249,7 +249,7 @@ }, { "description": "Reciprocal lattice vector B2", "dtypeStr": "C", - "name": "x_cpmd_reciprocal_lattice_vector_B2", + "name": "x_cpmd_reciprocal_lattice_vector_b2", "shape": [], "superNames": [ "x_cpmd_section_supercell" @@ -257,7 +257,7 @@ }, { "description": "Reciprocal lattice vector B3", "dtypeStr": "C", - "name": "x_cpmd_reciprocal_lattice_vector_B3", + "name": "x_cpmd_reciprocal_lattice_vector_b3", "shape": [], "superNames": [ "x_cpmd_section_supercell" diff --git a/meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json b/meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json index 4a0424e..c3039ba 100644 --- a/meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/dftb_plus.nomadmetainfo.json @@ -14,7 +14,7 @@ },{ "description": "-", "repeats": true, - "name": "x_dftbp_atom_positions_X", + "name": "x_dftbp_atom_positions_x", "superNames": ["section_system"], "dtypeStr": "f", "shape": [] @@ -42,34 +42,34 @@ },{ "description": "-", "repeats": true, - "name": "x_dftbp_atom_positions_Y", + "name": "x_dftbp_atom_positions_y", "superNames": ["section_system"], "dtypeStr": "f", "shape": [] },{ "description": "-", "repeats": true, - "name": "x_dftbp_atom_positions_Z", + "name": "x_dftbp_atom_positions_z", "superNames": ["section_system"], "dtypeStr": "f", "shape": [] },{ "description": "-", "repeats": true, - "name": "x_dftbp_atom_forces_X", + "name": "x_dftbp_atom_forces_x", "superNames": ["section_single_configuration_calculation"], "dtypeStr": "f", "shape": [] },{ "description": "-", "repeats": true, - "name": "x_dftbp_atom_forces_Y", + "name": "x_dftbp_atom_forces_y", "superNames": ["section_single_configuration_calculation"], "dtypeStr": "f", "shape": [] },{ "description": "-", - "name": "x_dftbp_atom_forces_Z", + "name": "x_dftbp_atom_forces_z", "repeats": true, "superNames": ["section_single_configuration_calculation"], "dtypeStr": "f", diff --git a/meta_info/nomad_meta_info/elastic.nomadmetainfo.json b/meta_info/nomad_meta_info/elastic.nomadmetainfo.json index 9ee68c6..defd2aa 100644 --- a/meta_info/nomad_meta_info/elastic.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/elastic.nomadmetainfo.json @@ -132,7 +132,7 @@ }, { "description": "wien2k: user given name for this system given in the struct file", "dtypeStr": "C", - "name": "x_elastic_wien2k_system_nameIn", + "name": "x_elastic_wien2k_system_namein", "shape": [], "superNames": [ "section_system" @@ -156,7 +156,7 @@ }, { "description": "wien2k: number of radial mesh points", "dtypeStr": "i", - "name": "x_elastic_wien2k_NPT", + "name": "x_elastic_wien2k_npt", "repeats": true, "shape": [], "superNames": [ @@ -165,7 +165,7 @@ }, { "description": "wien2k: first radial mesh point", "dtypeStr": "f", - "name": "x_elastic_wien2k_R0", + "name": "x_elastic_wien2k_r0", "repeats": true, "shape": [], "superNames": [ @@ -174,7 +174,7 @@ }, { "description": "wien2k: atomic sphere radius (muffin-tin radius)", "dtypeStr": "f", - "name": "x_elastic_wien2k_RMT", + "name": "x_elastic_wien2k_rmt", "repeats": true, "shape": [], "superNames": [ @@ -183,7 +183,7 @@ }, { "description": "wien2k: atomic number Z", "dtypeStr": "f", - "name": "x_elastic_wien2k_atomic_number_Z", + "name": "x_elastic_wien2k_atomic_number_z", "repeats": true, "shape": [], "superNames": [ @@ -240,7 +240,7 @@ }, { "description": "Voigt component of the deformation for the stress approach", "dtypeStr": "i", - "name": "x_elastic_strain_diagram_stress_Voigt_component", + "name": "x_elastic_strain_diagram_stress_voigt_component", "shape": [], "superNames": [ "x_elastic_section_strain_diagrams" ] @@ -285,7 +285,7 @@ }, { "description": "Voigt bulk modulus", "dtypeStr": "f", - "name": "x_elastic_Voigt_bulk_modulus", + "name": "x_elastic_voigt_bulk_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], @@ -293,7 +293,7 @@ }, { "description": "Voigt shear modulus", "dtypeStr": "f", - "name": "x_elastic_Voigt_shear_modulus", + "name": "x_elastic_voigt_shear_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], @@ -301,7 +301,7 @@ }, { "description": "Reuss bulk modulus", "dtypeStr": "f", - "name": "x_elastic_Reuss_bulk_modulus", + "name": "x_elastic_reuss_bulk_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], @@ -309,7 +309,7 @@ }, { "description": "Reuss shear modulus", "dtypeStr": "f", - "name": "x_elastic_Reuss_shear_modulus", + "name": "x_elastic_reuss_shear_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], @@ -317,7 +317,7 @@ }, { "description": "Hill bulk modulus", "dtypeStr": "f", - "name": "x_elastic_Hill_bulk_modulus", + "name": "x_elastic_hill_bulk_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], @@ -325,7 +325,7 @@ }, { "description": "Hill shear modulus", "dtypeStr": "f", - "name": "x_elastic_Hill_shear_modulus", + "name": "x_elastic_hill_shear_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], @@ -333,7 +333,7 @@ }, { "description": "Voigt Young modulus", "dtypeStr": "f", - "name": "x_elastic_Voigt_Young_modulus", + "name": "x_elastic_voigt_young_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], @@ -341,14 +341,14 @@ }, { "description": "Voigt Poisson ratio", "dtypeStr": "f", - "name": "x_elastic_Voigt_Poisson_ratio", + "name": "x_elastic_voigt_poisson_ratio", "shape": [], "superNames": [ "section_single_configuration_calculation" ] }, { "description": "Reuss Young modulus", "dtypeStr": "f", - "name": "x_elastic_Reuss_Young_modulus", + "name": "x_elastic_reuss_young_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], @@ -356,14 +356,14 @@ }, { "description": "Reuss Poisson ratio", "dtypeStr": "f", - "name": "x_elastic_Reuss_Poisson_ratio", + "name": "x_elastic_reuss_poisson_ratio", "shape": [], "superNames": [ "section_single_configuration_calculation" ] }, { "description": "Hill Young modulus", "dtypeStr": "f", - "name": "x_elastic_Hill_Young_modulus", + "name": "x_elastic_hill_young_modulus", "shape": [], "superNames": [ "section_single_configuration_calculation" ], @@ -371,7 +371,7 @@ }, { "description": "Hill Poisson ratio", "dtypeStr": "f", - "name": "x_elastic_Hill_Poisson_ratio", + "name": "x_elastic_hill_poisson_ratio", "shape": [], "superNames": [ "section_single_configuration_calculation" ] diff --git a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json index 9a753f3..afc33e1 100644 --- a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json @@ -20,7 +20,7 @@ },{ "description": "IBS correction to the Force acting on the atoms.", "dtypeStr": "f", - "name": "x_exciting_atom_IBS_forces", + "name": "x_exciting_atom_ibs_forces", "shape": ["x_exciting_number_of_atoms",3], "superNames": [ "section_single_configuration_calculation" @@ -54,7 +54,7 @@ },{ "description": "HF correction to the Force acting on the atoms.", "dtypeStr": "f", - "name": "x_exciting_atom_HF_forces", + "name": "x_exciting_atom_hf_forces", "shape": ["x_exciting_number_of_atoms",3], "superNames": [ "section_single_configuration_calculation" @@ -63,7 +63,7 @@ },{ "description": "x-component of the IBS correction to the Force acting on the atoms.", "dtypeStr": "f", - "name": "x_exciting_atom_IBS_forces_x", + "name": "x_exciting_atom_ibs_forces_x", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -71,7 +71,7 @@ }, { "description": "y-component of the IBS correction to the Force acting on the atoms.", "dtypeStr": "f", - "name": "x_exciting_atom_IBS_forces_y", + "name": "x_exciting_atom_ibs_forces_y", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -79,7 +79,7 @@ }, { "description": "z-component of the IBS correction to the Force acting on the atoms.", "dtypeStr": "f", - "name": "x_exciting_atom_IBS_forces_z", + "name": "x_exciting_atom_ibs_forces_z", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -111,7 +111,7 @@ }, { "description": "x-component of the HF Force acting on the atoms.", "dtypeStr": "f", - "name": "x_exciting_atom_HF_forces_x", + "name": "x_exciting_atom_hf_forces_x", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -119,7 +119,7 @@ }, { "description": "y-component of the HF Force acting on the atoms.", "dtypeStr": "f", - "name": "x_exciting_atom_HF_forces_y", + "name": "x_exciting_atom_hf_forces_y", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -127,7 +127,7 @@ }, { "description": "z-component of the HF Force acting on the atoms.", "dtypeStr": "f", - "name": "x_exciting_atom_HF_forces_z", + "name": "x_exciting_atom_hf_forces_z", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -624,7 +624,7 @@ }, { "description": "number to identify the atoms of a species on which a magnetic field is applied", "dtypeStr": "C", - "name": "x_exciting_MT_external_magnetic_field_atom_number", + "name": "x_exciting_mt_external_magnetic_field_atom_number", "repeats": true, "shape": [], "superNames": [ @@ -726,7 +726,7 @@ }, { "description": "x component of the magnetic field", "dtypeStr": "f", - "name": "x_exciting_MT_external_magnetic_field_x", + "name": "x_exciting_mt_external_magnetic_field_x", "repeats": true, "shape": [], "superNames": [ @@ -735,7 +735,7 @@ }, { "description": "y component of the magnetic field", "dtypeStr": "f", - "name": "x_exciting_MT_external_magnetic_field_y", + "name": "x_exciting_mt_external_magnetic_field_y", "repeats": true, "shape": [], "superNames": [ @@ -744,7 +744,7 @@ }, { "description": "z component of the magnetic field", "dtypeStr": "f", - "name": "x_exciting_MT_external_magnetic_field_z", + "name": "x_exciting_mt_external_magnetic_field_z", "repeats": true, "shape": [], "superNames": [ @@ -921,7 +921,7 @@ }, { "description": "exciting IBS force convergence", "dtypeStr": "f", - "name": "x_exciting_IBS_force_convergence_scf_iteration", + "name": "x_exciting_ibs_force_convergence_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -1321,7 +1321,7 @@ }, { "description": "Total charge in muffin-tins", "dtypeStr": "f", - "name": "x_exciting_total_MT_charge_scf_iteration", + "name": "x_exciting_total_mt_charge_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" @@ -1330,7 +1330,7 @@ }, { "description": "Total charge in muffin-tins", "dtypeStr": "f", - "name": "x_exciting_total_MT_charge", + "name": "x_exciting_total_mt_charge", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -1412,7 +1412,7 @@ "repeats": false, "shape": [], "superNames": [ - "settings_XC" + "settings_xc" ] }, { "description": "Number of empty states used in the calculation of the response function.", @@ -1460,7 +1460,7 @@ "section_method" ] }, { - "description": "Exchange-correlation functional of the ground-state calculation. See XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional", + "description": "Exchange-correlation functional of the ground-state calculation. See xc_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional", "dtypeStr": "C", "name": "x_exciting_xs_starting_point", "shape": [], @@ -1849,7 +1849,7 @@ }, { "description": "XC potential", "dtypeStr": "f", - "name": "x_exciting_XC_potential_scf_iteration", + "name": "x_exciting_xc_potential_scf_iteration", "shape": [], "superNames": [ "energy_component", @@ -1859,7 +1859,7 @@ }, { "description": "XC potential final", "dtypeStr": "f", - "name": "x_exciting_XC_potential", + "name": "x_exciting_xc_potential", "shape": [], "superNames": [ "energy_component", diff --git a/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json b/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json index 8f1a419..6c38264 100644 --- a/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json @@ -76,11 +76,11 @@ }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_atom_type_vdW", + "name": "x_fhi_aims_atom_type_vdw", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_vdW_TS" + "x_fhi_aims_section_vdw_ts" ] }, { "description": "-", @@ -130,746 +130,746 @@ }, { "description": "angular grids method (specifed or auto)", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_angular_grids_method", + "name": "x_fhi_aims_controlin_angular_grids_method", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "cutoff for the dependent basis", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_basis_dep_cutoff", + "name": "x_fhi_aims_controlin_basis_dep_cutoff", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_basis_func_l", + "name": "x_fhi_aims_controlin_basis_func_l", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_section_controlIn_basis_func" + "x_fhi_aims_section_controlin_basis_func" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlIn_basis_func_n", + "name": "x_fhi_aims_controlin_basis_func_n", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_section_controlIn_basis_func" + "x_fhi_aims_section_controlin_basis_func" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_basis_func_radius", + "name": "x_fhi_aims_controlin_basis_func_radius", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_section_controlIn_basis_func" + "x_fhi_aims_section_controlin_basis_func" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_basis_func_type", + "name": "x_fhi_aims_controlin_basis_func_type", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_section_controlIn_basis_func" + "x_fhi_aims_section_controlin_basis_func" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_charge", + "name": "x_fhi_aims_controlin_charge", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "first parameter of cut\\_pot", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_cut_pot1", + "name": "x_fhi_aims_controlin_cut_pot1", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "second parameter of cut\\_pot", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_cut_pot2", + "name": "x_fhi_aims_controlin_cut_pot2", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "third parameter of cut\\_pot", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_cut_pot3", + "name": "x_fhi_aims_controlin_cut_pot3", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "first parameter of division (position)", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_division1", + "name": "x_fhi_aims_controlin_division1", "repeats": true, "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "second parameter of division (n points)", "dtypeStr": "i", - "name": "x_fhi_aims_controlIn_division2", + "name": "x_fhi_aims_controlin_division2", "repeats": true, "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_hse_omega", + "name": "x_fhi_aims_controlin_hse_omega", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method", - "settings_XC_functional" + "x_fhi_aims_controlin_method", + "settings_xc_functional" ], "units": "m**-1" }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_hse_unit", + "name": "x_fhi_aims_controlin_hse_unit", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method", - "settings_XC_functional" + "x_fhi_aims_controlin_method", + "settings_xc_functional" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_hybrid_xc_coeff", + "name": "x_fhi_aims_controlin_hybrid_xc_coeff", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlIn_k1", + "name": "x_fhi_aims_controlin_k1", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlIn_k2", + "name": "x_fhi_aims_controlin_k2", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlIn_k3", + "name": "x_fhi_aims_controlin_k3", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlIn_k_grid", + "name": "x_fhi_aims_controlin_k_grid", "repeats": false, "shape": [ 3 ], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "angular leven for the hartreee part", "dtypeStr": "i", - "name": "x_fhi_aims_controlIn_l_hartree", + "name": "x_fhi_aims_controlin_l_hartree", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "mass of the nucleus in atomic mass units", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_mass", + "name": "x_fhi_aims_controlin_mass", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_MD_time_step", + "name": "x_fhi_aims_controlin_md_time_step", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_run" + "x_fhi_aims_controlin_run" ], "units": "s" }, { "description": "Parameters of control.in belonging to section method.", "kindStr": "type_abstract_document_content", - "name": "x_fhi_aims_controlIn_method", + "name": "x_fhi_aims_controlin_method", "superNames": [ "section_method" ] }, { "description": "charge of the nucleus", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_nucleus", + "name": "x_fhi_aims_controlin_nucleus", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlIn_occupation_order", + "name": "x_fhi_aims_controlin_occupation_order", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_occupation_type", + "name": "x_fhi_aims_controlin_occupation_type", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_occupation_width", + "name": "x_fhi_aims_controlin_occupation_width", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "outer grid", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_outer_grid", + "name": "x_fhi_aims_controlin_outer_grid", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_override_relativity", + "name": "x_fhi_aims_controlin_override_relativity", "repeats": false, "shape": [], "superNames": [ "settings_relativity", - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "first parameter of radial\\_base", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_radial_base1", + "name": "x_fhi_aims_controlin_radial_base1", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "second parameter of radial\\_base", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_radial_base2", + "name": "x_fhi_aims_controlin_radial_base2", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "radial multiplier", "dtypeStr": "i", - "name": "x_fhi_aims_controlIn_radial_multiplier", + "name": "x_fhi_aims_controlin_radial_multiplier", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_relativistic_threshold", + "name": "x_fhi_aims_controlin_relativistic_threshold", "repeats": false, "shape": [], "superNames": [ "settings_relativity", - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_relativistic", + "name": "x_fhi_aims_controlin_relativistic", "repeats": false, "shape": [], "superNames": [ "settings_relativity", - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "Parameters of control.in belonging to settings run.", "kindStr": "type_abstract_document_content", - "name": "x_fhi_aims_controlIn_run", + "name": "x_fhi_aims_controlin_run", "superNames": [ "settings_run" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_sc_accuracy_eev", + "name": "x_fhi_aims_controlin_sc_accuracy_eev", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_sc_accuracy_etot", + "name": "x_fhi_aims_controlin_sc_accuracy_etot", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_sc_accuracy_forces", + "name": "x_fhi_aims_controlin_sc_accuracy_forces", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_sc_accuracy_rho", + "name": "x_fhi_aims_controlin_sc_accuracy_rho", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlIn_sc_accuracy_stress", + "name": "x_fhi_aims_controlin_sc_accuracy_stress", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlIn_sc_iter_limit", + "name": "x_fhi_aims_controlin_sc_iter_limit", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_species_name", + "name": "x_fhi_aims_controlin_species_name", "shape": [], "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_spin", + "name": "x_fhi_aims_controlin_spin", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_verbatim_writeout", + "name": "x_fhi_aims_controlin_verbatim_writeout", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlIn_xc", + "name": "x_fhi_aims_controlin_xc", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlIn_method", - "settings_XC_functional" + "x_fhi_aims_controlin_method", + "settings_xc_functional" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_band_segment_end1", + "name": "x_fhi_aims_controlinout_band_segment_end1", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_band_segment_end2", + "name": "x_fhi_aims_controlinout_band_segment_end2", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_band_segment_end3", + "name": "x_fhi_aims_controlinout_band_segment_end3", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_band_segment_start1", + "name": "x_fhi_aims_controlinout_band_segment_start1", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_band_segment_start2", + "name": "x_fhi_aims_controlinout_band_segment_start2", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_band_segment_start3", + "name": "x_fhi_aims_controlinout_band_segment_start3", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_basis_func_eff_charge", + "name": "x_fhi_aims_controlinout_basis_func_eff_charge", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_basis_func_gauss_alpha", + "name": "x_fhi_aims_controlinout_basis_func_gauss_alpha", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ], "units": "m**-2" }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlInOut_basis_func_gauss_l", + "name": "x_fhi_aims_controlinout_basis_func_gauss_l", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlInOut_basis_func_gauss_N", + "name": "x_fhi_aims_controlinout_basis_func_gauss_n", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_basis_func_gauss_weight", + "name": "x_fhi_aims_controlinout_basis_func_gauss_weight", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlInOut_basis_func_l", + "name": "x_fhi_aims_controlinout_basis_func_l", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlInOut_basis_func_n", + "name": "x_fhi_aims_controlinout_basis_func_n", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_basis_func_occ", + "name": "x_fhi_aims_controlinout_basis_func_occ", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_basis_func_primitive_gauss_alpha", + "name": "x_fhi_aims_controlinout_basis_func_primitive_gauss_alpha", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ], "units": "m**-2" }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_basis_func_radius", + "name": "x_fhi_aims_controlinout_basis_func_radius", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlInOut_basis_func_type", + "name": "x_fhi_aims_controlinout_basis_func_type", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_basis_func" + "x_fhi_aims_section_controlinout_basis_func" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_hse_omega", + "name": "x_fhi_aims_controlinout_hse_omega", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method", - "settings_XC_functional" + "x_fhi_aims_controlinout_method", + "settings_xc_functional" ], "units": "m**-1" }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlInOut_hse_unit", + "name": "x_fhi_aims_controlinout_hse_unit", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method", - "settings_XC_functional" + "x_fhi_aims_controlinout_method", + "settings_xc_functional" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_hybrid_xc_coeff", + "name": "x_fhi_aims_controlinout_hybrid_xc_coeff", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlInOut_k1", + "name": "x_fhi_aims_controlinout_k1", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlInOut_k2", + "name": "x_fhi_aims_controlinout_k2", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlInOut_k3", + "name": "x_fhi_aims_controlinout_k3", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlInOut_k_grid", + "name": "x_fhi_aims_controlinout_k_grid", "repeats": false, "shape": [ 3 ], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_MD_time_step", + "name": "x_fhi_aims_controlinout_md_time_step", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_run" + "x_fhi_aims_controlinout_run" ], "units": "s" }, { "description": "Parameters of aims output of parsed control.in belonging to section method.", "kindStr": "type_abstract_document_content", - "name": "x_fhi_aims_controlInOut_method", + "name": "x_fhi_aims_controlinout_method", "superNames": [ "section_method" ] }, { "description": "-", "dtypeStr": "i", - "name": "x_fhi_aims_controlInOut_number_of_spin_channels", + "name": "x_fhi_aims_controlinout_number_of_spin_channels", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlInOut_override_relativity", + "name": "x_fhi_aims_controlinout_override_relativity", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method", + "x_fhi_aims_controlinout_method", "settings_relativity" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlInOut_pure_gaussian", + "name": "x_fhi_aims_controlinout_pure_gaussian", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_atom_species" + "x_fhi_aims_section_controlinout_atom_species" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_relativistic_threshold", + "name": "x_fhi_aims_controlinout_relativistic_threshold", "repeats": false, "shape": [], "superNames": [ "settings_relativity", - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlInOut_relativistic", + "name": "x_fhi_aims_controlinout_relativistic", "repeats": false, "shape": [], "superNames": [ "settings_relativity", - "x_fhi_aims_controlInOut_method" + "x_fhi_aims_controlinout_method" ] }, { "description": "Parameters of aims output of parsed control.in belonging to settings run.", "kindStr": "type_abstract_document_content", - "name": "x_fhi_aims_controlInOut_run", + "name": "x_fhi_aims_controlinout_run", "superNames": [ "settings_run" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_species_charge", + "name": "x_fhi_aims_controlinout_species_charge", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_atom_species" + "x_fhi_aims_section_controlinout_atom_species" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_species_cut_pot_scale", + "name": "x_fhi_aims_controlinout_species_cut_pot_scale", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_atom_species" + "x_fhi_aims_section_controlinout_atom_species" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_species_cut_pot_width", + "name": "x_fhi_aims_controlinout_species_cut_pot_width", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_atom_species" + "x_fhi_aims_section_controlinout_atom_species" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_species_cut_pot", + "name": "x_fhi_aims_controlinout_species_cut_pot", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_atom_species" + "x_fhi_aims_section_controlinout_atom_species" ] }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_controlInOut_species_mass", + "name": "x_fhi_aims_controlinout_species_mass", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_atom_species" + "x_fhi_aims_section_controlinout_atom_species" ], "units": "kg" }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlInOut_species_name", + "name": "x_fhi_aims_controlinout_species_name", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_controlInOut_atom_species" + "x_fhi_aims_section_controlinout_atom_species" ] }, { "description": "-", "dtypeStr": "C", - "name": "x_fhi_aims_controlInOut_xc", + "name": "x_fhi_aims_controlinout_xc", "repeats": false, "shape": [], "superNames": [ - "x_fhi_aims_controlInOut_method", - "settings_XC_functional" + "x_fhi_aims_controlinout_method", + "settings_xc_functional" ] }, { "description": "Density of states (DOS) energies", @@ -926,21 +926,21 @@ }, { "description": "Correlation energy at a given eigenstate from perturbative GW", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_correlation_perturbativeGW", + "name": "x_fhi_aims_eigenvalue_correlation_perturbativegw", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_list_perturbativeGW" + "x_fhi_aims_section_eigenvalues_list_perturbativegw" ], "units": "J" }, { "description": "Single eigenvalue of scaled ZORA", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_eigenvalue_ZORA", + "name": "x_fhi_aims_eigenvalue_eigenvalue_zora", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_list_ZORA" + "x_fhi_aims_section_eigenvalues_list_zora" ], "units": "J" }, { @@ -956,21 +956,21 @@ }, { "description": "Exact exchange energy at given eigenstate from perturbative GW", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_ExactExchange_perturbativeGW", + "name": "x_fhi_aims_eigenvalue_exactexchange_perturbativegw", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_list_perturbativeGW" + "x_fhi_aims_section_eigenvalues_list_perturbativegw" ], "units": "J" }, { "description": "Component 1 of kpoints on which the eigenvalues were evaluated of scaled ZORA", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_kpoint1_ZORA", + "name": "x_fhi_aims_eigenvalue_kpoint1_zora", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_spin_ZORA" + "x_fhi_aims_section_eigenvalues_spin_zora" ] }, { "description": "Component 1 of kpoints on which the eigenvalues were evaluated", @@ -984,11 +984,11 @@ }, { "description": "Component 2 of kpoints on which the eigenvalues were evaluated of scaled ZORA", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_kpoint2_ZORA", + "name": "x_fhi_aims_eigenvalue_kpoint2_zora", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_spin_ZORA" + "x_fhi_aims_section_eigenvalues_spin_zora" ] }, { "description": "Component 2 of kpoints on which the eigenvalues were evaluated", @@ -1002,11 +1002,11 @@ }, { "description": "Component 3 of kpoints on which the eigenvalues were evaluated of scaled ZORA", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_kpoint3_ZORA", + "name": "x_fhi_aims_eigenvalue_kpoint3_zora", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_spin_ZORA" + "x_fhi_aims_section_eigenvalues_spin_zora" ] }, { "description": "Component 3 of kpoints on which the eigenvalues were evaluated", @@ -1020,40 +1020,40 @@ }, { "description": "KS exchange correlation energy at a given eigenstate needed to calculate the quasi-particle energy in perturbative GW", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_ks_ExchangeCorrelation", + "name": "x_fhi_aims_eigenvalue_ks_exchangecorrelation", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_list_perturbativeGW" + "x_fhi_aims_section_eigenvalues_list_perturbativegw" ], "units": "J" }, { "description": "KS ground state energy at a given eigenstate needed in perturbative GW", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_ks_GroundState", + "name": "x_fhi_aims_eigenvalue_ks_groundstate", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_list_perturbativeGW" + "x_fhi_aims_section_eigenvalues_list_perturbativegw" ], "units": "J" }, { "description": "Occupation of single eigenfunction of perturbative GW", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_occupation_perturbativeGW", + "name": "x_fhi_aims_eigenvalue_occupation_perturbativegw", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_list_perturbativeGW" + "x_fhi_aims_section_eigenvalues_list_perturbativegw" ] }, { "description": "Occupation of single eigenfunction of scaled ZORA", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_occupation_ZORA", + "name": "x_fhi_aims_eigenvalue_occupation_zora", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_list_ZORA" + "x_fhi_aims_section_eigenvalues_list_zora" ] }, { "description": "Occupation of single eigenfunction", @@ -1067,21 +1067,21 @@ }, { "description": "Quasiparticle energy at a given eigenstate from perturbative GW", "dtypeStr": "f", - "name": "x_fhi_aims_eigenvalue_quasiParticle_energy", + "name": "x_fhi_aims_eigenvalue_quasiparticle_energy", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_eigenvalues_list_perturbativeGW" + "x_fhi_aims_section_eigenvalues_list_perturbativegw" ], "units": "J" }, { "description": "Component of the correlation (C) energy at the LDA level calculated with the self consistent density of the target functional.", "dtypeStr": "f", - "name": "x_fhi_aims_energy_C_LDA", + "name": "x_fhi_aims_energy_c_lda", "repeats": false, "shape": [], "superNames": [ - "energy_type_C", + "energy_type_c", "section_single_configuration_calculation" ], "units": "J" @@ -1110,11 +1110,11 @@ }, { "description": "Component of the exchange (X) energy at the LDA level calculated with the self consistent density of the target functional.", "dtypeStr": "f", - "name": "x_fhi_aims_energy_X_LDA", + "name": "x_fhi_aims_energy_x_lda", "repeats": false, "shape": [], "superNames": [ - "energy_type_X", + "energy_type_x", "section_single_configuration_calculation" ], "units": "J" @@ -1125,7 +1125,7 @@ "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_vdW_TS" + "x_fhi_aims_section_vdw_ts" ] }, { "description": "labels of atom", @@ -1242,7 +1242,7 @@ "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_vdW_TS" + "x_fhi_aims_section_vdw_ts" ] }, { "description": "-", @@ -1251,7 +1251,7 @@ "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_vdW_TS" + "x_fhi_aims_section_vdw_ts" ] }, { "description": "number of energy values for the density of states (DOS)", @@ -1402,21 +1402,21 @@ }, { "description": "definition of a single basis function in the basis set", "kindStr": "type_section", - "name": "x_fhi_aims_section_controlIn_basis_func", + "name": "x_fhi_aims_section_controlin_basis_func", "superNames": [ - "x_fhi_aims_section_controlIn_basis_set" + "x_fhi_aims_section_controlin_basis_set" ] }, { "description": "-", "kindStr": "type_section", - "name": "x_fhi_aims_section_controlIn_basis_set", + "name": "x_fhi_aims_section_controlin_basis_set", "superNames": [ - "x_fhi_aims_controlIn_method" + "x_fhi_aims_controlin_method" ] }, { "description": "-", "kindStr": "type_section", - "name": "x_fhi_aims_section_controlInOut_atom_species", + "name": "x_fhi_aims_section_controlinout_atom_species", "repeats": true, "superNames": [ "section_atom_type" @@ -1424,10 +1424,10 @@ }, { "description": "-", "kindStr": "type_section", - "name": "x_fhi_aims_section_controlInOut_basis_func", + "name": "x_fhi_aims_section_controlinout_basis_func", "repeats": true, "superNames": [ - "x_fhi_aims_section_controlInOut_atom_species" + "x_fhi_aims_section_controlinout_atom_species" ] }, { "description": "Section collecting the information on a density of states (DOS) evaluation. We need this extra section since we have to ensure that the parsed dos belongs to the last relaxation/MD step. We know this for sure only if section_run is closed. Therefore, this section belongs to section_run.", @@ -1440,7 +1440,7 @@ }, { "description": "section for full list of eigenvalues for different spin and kpoints from a perturbative GW calculation", "kindStr": "type_section", - "name": "x_fhi_aims_section_eigenvalues_group_perturbativeGW", + "name": "x_fhi_aims_section_eigenvalues_group_perturbativegw", "repeats": false, "superNames": [ "section_single_configuration_calculation" @@ -1448,10 +1448,10 @@ }, { "description": "section for full list of eigenvalues for different spin and kpoints of scaled ZORA", "kindStr": "type_section", - "name": "x_fhi_aims_section_eigenvalues_group_ZORA", + "name": "x_fhi_aims_section_eigenvalues_group_zora", "repeats": false, "superNames": [ - "x_fhi_aims_section_eigenvalues_ZORA" + "x_fhi_aims_section_eigenvalues_zora" ] }, { "description": "section for full list of eigenvalues for different spin and kpoints", @@ -1464,7 +1464,7 @@ }, { "description": "section for one list of eigenvalues from a perturbative GW calculation", "kindStr": "type_section", - "name": "x_fhi_aims_section_eigenvalues_list_perturbativeGW", + "name": "x_fhi_aims_section_eigenvalues_list_perturbativegw", "repeats": true, "superNames": [ "x_fhi_aims_section_eigenvalues_spin" @@ -1472,10 +1472,10 @@ }, { "description": "section for one list of eigenvalues at specific kpoint and spin of scaled ZORA", "kindStr": "type_section", - "name": "x_fhi_aims_section_eigenvalues_list_ZORA", + "name": "x_fhi_aims_section_eigenvalues_list_zora", "repeats": true, "superNames": [ - "x_fhi_aims_section_eigenvalues_spin_ZORA" + "x_fhi_aims_section_eigenvalues_spin_zora" ] }, { "description": "section for one list of eigenvalues at specific kpoint and spin", @@ -1488,18 +1488,18 @@ }, { "description": "section for one spin orientation from a perturbative GW calculation", "kindStr": "type_section", - "name": "x_fhi_aims_section_eigenvalues_spin_perturbativeGW", + "name": "x_fhi_aims_section_eigenvalues_spin_perturbativegw", "repeats": true, "superNames": [ - "x_fhi_aims_section_eigenvalues_group_perturbativeGW" + "x_fhi_aims_section_eigenvalues_group_perturbativegw" ] }, { "description": "section for one spin orientation of scaled ZORA", "kindStr": "type_section", - "name": "x_fhi_aims_section_eigenvalues_spin_ZORA", + "name": "x_fhi_aims_section_eigenvalues_spin_zora", "repeats": true, "superNames": [ - "x_fhi_aims_section_eigenvalues_group_ZORA" + "x_fhi_aims_section_eigenvalues_group_zora" ] }, { "description": "section for one spin orientation", @@ -1512,7 +1512,7 @@ }, { "description": "section for gathering eigenvalues of scaled ZORA", "kindStr": "type_section", - "name": "x_fhi_aims_section_eigenvalues_ZORA", + "name": "x_fhi_aims_section_eigenvalues_zora", "repeats": false, "superNames": [ "section_single_configuration_calculation" @@ -1520,7 +1520,7 @@ }, { "description": " Section to detect MD immediately during parsing of controlInOut", "kindStr": "type_section", - "name": "x_fhi_aims_section_MD_detect", + "name": "x_fhi_aims_section_md_detect", "repeats": true, "shape": [], "superNames": [ @@ -1545,10 +1545,10 @@ }, { "description": "-", "kindStr": "type_section", - "name": "x_fhi_aims_section_vdW_TS", + "name": "x_fhi_aims_section_vdw_ts", "repeats": true, "superNames": [ - "x_fhi_aims_section_controlInOut_atom_species" + "x_fhi_aims_section_controlinout_atom_species" ] }, { "description": "Determines whether a single configuration calculation is converged.", @@ -1591,11 +1591,11 @@ }, { "description": "-", "dtypeStr": "f", - "name": "x_fhi_aims_vdW_energy_corr_TS", + "name": "x_fhi_aims_vdw_energy_corr_ts", "repeats": true, "shape": [], "superNames": [ - "x_fhi_aims_section_vdW_TS" + "x_fhi_aims_section_vdw_ts" ], "units": "J" }, { diff --git a/meta_info/nomad_meta_info/fleur.nomadmetainfo.json b/meta_info/nomad_meta_info/fleur.nomadmetainfo.json index 8017bbd..6a452f9 100644 --- a/meta_info/nomad_meta_info/fleur.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/fleur.nomadmetainfo.json @@ -60,7 +60,7 @@ }, { "description": "atomic number Z", "dtypeStr": "f", - "name": "x_fleur_atomic_number_Z", + "name": "x_fleur_atomic_number_z", "repeats": true, "shape": [], "superNames": [ @@ -269,7 +269,7 @@ }, { "description": "user given name for this system given in the inp file", "dtypeStr": "C", - "name": "x_fleur_system_nameIn", + "name": "x_fleur_system_namein", "shape": [], "superNames": [ "section_system" @@ -364,7 +364,7 @@ }, { "description": "Gmax", "dtypeStr": "f", - "name": "x_fleur_G_max", + "name": "x_fleur_g_max", "shape": [], "superNames": [ "section_system" @@ -477,7 +477,7 @@ "name": "x_fleur_exch_pot", "shape": [], "superNames": [ - "x_fleur_section_XC" + "x_fleur_section_xc" ] }, { "description": "informaion on relativistic correction for the exchange-correlation potential, in out", @@ -485,12 +485,12 @@ "name": "x_fleur_xc_correction", "shape": [], "superNames": [ - "x_fleur_section_XC" + "x_fleur_section_xc" ] }, { "description": "exchange-correlation potential", "kindStr": "type_section", - "name": "x_fleur_section_XC", + "name": "x_fleur_section_xc", "superNames": [ "section_method" ] diff --git a/meta_info/nomad_meta_info/fplo.nomadmetainfo.json b/meta_info/nomad_meta_info/fplo.nomadmetainfo.json index e4f73ca..610c556 100644 --- a/meta_info/nomad_meta_info/fplo.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/fplo.nomadmetainfo.json @@ -4,9 +4,9 @@ "dependencies": [ { "relativePath": "common.nomadmetainfo.json" }, { - "relativePath": "fplo.temporaries.nomadmetainfo.json" + "relativePath": "fplo_temporaries.nomadmetainfo.json" }, { - "relativePath": "fplo.input.autogenerated.nomadmetainfo.json" + "relativePath": "fplo_input_autogenerated.nomadmetainfo.json" }], "metaInfos": [ { @@ -121,7 +121,7 @@ ] }, { "description": "FPLO: Atom/Orbital dependent DFT+U property: value F0", - "name": "x_fplo_dft_plus_u_orbital_F0", + "name": "x_fplo_dft_plus_u_orbital_f0", "dtypeStr": "f", "shape": [], "superNames": [ @@ -130,7 +130,7 @@ ] }, { "description": "FPLO: Atom/Orbital dependent DFT+U property: value F2", - "name": "x_fplo_dft_plus_u_orbital_F2", + "name": "x_fplo_dft_plus_u_orbital_f2", "dtypeStr": "f", "shape": [], "superNames": [ @@ -139,7 +139,7 @@ ] }, { "description": "FPLO: Atom/Orbital dependent DFT+U property: value F4", - "name": "x_fplo_dft_plus_u_orbital_F4", + "name": "x_fplo_dft_plus_u_orbital_f4", "dtypeStr": "f", "shape": [], "superNames": [ @@ -148,7 +148,7 @@ ] }, { "description": "FPLO: Atom/Orbital dependent DFT+U property: value F6", - "name": "x_fplo_dft_plus_u_orbital_F6", + "name": "x_fplo_dft_plus_u_orbital_f6", "dtypeStr": "f", "shape": [], "superNames": [ diff --git a/meta_info/nomad_meta_info/fplo_temporaries.nomadmetainfo.json b/meta_info/nomad_meta_info/fplo_temporaries.nomadmetainfo.json index df1c867..3a7e7b7 100644 --- a/meta_info/nomad_meta_info/fplo_temporaries.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/fplo_temporaries.nomadmetainfo.json @@ -167,7 +167,7 @@ ] }, { "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F0", - "name": "x_fplo_t_dft_plus_u_species_subshell_F0", + "name": "x_fplo_t_dft_plus_u_species_subshell_f0", "dtypeStr": "f", "shape": [], "superNames": [ @@ -175,7 +175,7 @@ ] }, { "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F2", - "name": "x_fplo_t_dft_plus_u_species_subshell_F2", + "name": "x_fplo_t_dft_plus_u_species_subshell_f2", "dtypeStr": "f", "shape": [], "superNames": [ @@ -183,7 +183,7 @@ ] }, { "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F4", - "name": "x_fplo_t_dft_plus_u_species_subshell_F4", + "name": "x_fplo_t_dft_plus_u_species_subshell_f4", "dtypeStr": "f", "shape": [], "superNames": [ @@ -191,7 +191,7 @@ ] }, { "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U F6", - "name": "x_fplo_t_dft_plus_u_species_subshell_F6", + "name": "x_fplo_t_dft_plus_u_species_subshell_f6", "dtypeStr": "f", "shape": [], "superNames": [ @@ -199,7 +199,7 @@ ] }, { "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U U", - "name": "x_fplo_t_dft_plus_u_species_subshell_U", + "name": "x_fplo_t_dft_plus_u_species_subshell_u", "dtypeStr": "f", "shape": [], "superNames": [ @@ -207,7 +207,7 @@ ] }, { "description": "Temporary storage for FPLO per species/(n,l)subshell DFT+U J", - "name": "x_fplo_t_dft_plus_u_species_subshell_J", + "name": "x_fplo_t_dft_plus_u_species_subshell_j", "dtypeStr": "f", "shape": [], "superNames": [ diff --git a/meta_info/nomad_meta_info/gamess.nomadmetainfo.json b/meta_info/nomad_meta_info/gamess.nomadmetainfo.json index 6268b4e..83d533a 100644 --- a/meta_info/nomad_meta_info/gamess.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/gamess.nomadmetainfo.json @@ -504,7 +504,7 @@ "section_method" ] }, { - "description": "Final value of the total electronic energy calculated with the method described in XC_method.", + "description": "Final value of the total electronic energy calculated with the method described in xc_method.", "dtypeStr": "f", "name": "x_gamess_energy_scf", "shape": [], @@ -513,7 +513,7 @@ ], "units": "J" }, { - "description": "Value of the total electronic energy calculated with the method described in XC_method during each self-consistent field (SCF) iteration.", + "description": "Value of the total electronic energy calculated with the method described in xc_method during each self-consistent field (SCF) iteration.", "dtypeStr": "f", "name": "x_gamess_energy_total_scf_iteration", "repeats": true, @@ -631,7 +631,7 @@ "x_gamess_section_excited_states" ] }, { - "description": "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer value. This value is not necessarly the value obtained at the end of the calculation. See spin_S2 for the converged value of the spin moment.", + "description": "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer value. This value is not necessarly the value obtained at the end of the calculation. See spin_s2 for the converged value of the spin moment.", "dtypeStr": "i", "name": "x_gamess_spin_target_multiplicity", "shape": [], diff --git a/meta_info/nomad_meta_info/gaussian.nomadmetainfo.json b/meta_info/nomad_meta_info/gaussian.nomadmetainfo.json index 5ab88d9..4fdb10a 100644 --- a/meta_info/nomad_meta_info/gaussian.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/gaussian.nomadmetainfo.json @@ -295,7 +295,7 @@ "section_system" ] }, { - "description": "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer value. This value is not necessarly the value obtained at the end of the calculation. See spin_S2 for the converged value of the spin moment.", + "description": "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the total spin. It is an integer value. This value is not necessarly the value obtained at the end of the calculation. See spin_s2 for the converged value of the spin moment.", "dtypeStr": "i", "name": "x_gaussian_spin_target_multiplicity", "shape": [], @@ -305,7 +305,7 @@ }, { "description": "Real value of spin squared.", "dtypeStr": "f", - "name": "x_gaussian_spin_S2", + "name": "x_gaussian_spin_s2", "shape": [], "superNames": [ "section_scf_iteration" @@ -313,7 +313,7 @@ }, { "description": "Real value of spin squared resulting from the annihilation of the first spin contaminant.", "dtypeStr": "f", - "name": "x_gaussian_after_annihilation_spin_S2", + "name": "x_gaussian_after_annihilation_spin_s2", "shape": [], "superNames": [ "section_scf_iteration" @@ -840,7 +840,7 @@ }, { "description": "X component of moment of inertia", "dtypeStr": "f", - "name": "x_gaussian_moment_of_inertia_X", + "name": "x_gaussian_moment_of_inertia_x", "shape": [], "superNames": [ "x_gaussian_section_thermochem" @@ -848,7 +848,7 @@ }, { "description": "Y component of moment of inertia", "dtypeStr": "f", - "name": "x_gaussian_moment_of_inertia_Y", + "name": "x_gaussian_moment_of_inertia_y", "shape": [], "superNames": [ "x_gaussian_section_thermochem" @@ -856,7 +856,7 @@ }, { "description": "Z component of moment of inertia", "dtypeStr": "f", - "name": "x_gaussian_moment_of_inertia_Z", + "name": "x_gaussian_moment_of_inertia_z", "shape": [], "superNames": [ "x_gaussian_section_thermochem" @@ -1222,7 +1222,7 @@ ], "units": "J" }, { - "description": "Error in the total energy. Defined consistently with XC_method.", + "description": "Error in the total energy. Defined consistently with xc_method.", "dtypeStr": "f", "name": "x_gaussian_energy_error", "repeats": false, @@ -1234,7 +1234,7 @@ ], "units": "J" }, { - "description": "Self-consistent electronic kinetic energy as defined in XC_method.", + "description": "Self-consistent electronic kinetic energy as defined in xc_method.", "dtypeStr": "f", "name": "x_gaussian_electronic_kinetic_energy", "repeats": false, diff --git a/meta_info/nomad_meta_info/gpaw.nomadmetainfo.json b/meta_info/nomad_meta_info/gpaw.nomadmetainfo.json index 1d7c346..58b0819 100644 --- a/meta_info/nomad_meta_info/gpaw.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/gpaw.nomadmetainfo.json @@ -40,9 +40,9 @@ "section_method" ] }, { - "description": "Target value (fixed) of the z projection of the spin moment operator $S^z$ for the converged calculation with the XC_method.", + "description": "Target value (fixed) of the z projection of the spin moment operator $S^z$ for the converged calculation with the xc_method.", "dtypeStr": "f", - "name": "x_gpaw_fixed_spin_Sz", + "name": "x_gpaw_fixed_spin_sz", "shape": [], "superNames": [ "section_single_configuration_calculation" @@ -148,9 +148,9 @@ "section_method" ] }, { - "description": "Value of the z projection of the spin moment operator $S^z$ for the converged calculation with the XC_method.", + "description": "Value of the z projection of the spin moment operator $S^z$ for the converged calculation with the xc_method.", "dtypeStr": "f", - "name": "x_gpaw_spin_Sz", + "name": "x_gpaw_spin_sz", "shape": [], "superNames": [ "section_single_configuration_calculation" diff --git a/meta_info/nomad_meta_info/lib_atoms.nomadmetainfo.json b/meta_info/nomad_meta_info/lib_atoms.nomadmetainfo.json index 0395778..e9d0bcd 100644 --- a/meta_info/nomad_meta_info/lib_atoms.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/lib_atoms.nomadmetainfo.json @@ -51,7 +51,7 @@ { "description": "GAP classifier.", "dtypeStr": "C", - "name": "x_lib_atoms_GAP_params_label", + "name": "x_lib_atoms_gap_params_label", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -60,7 +60,7 @@ { "description": "GAP classifier.", "dtypeStr": "C", - "name": "x_lib_atoms_GAP_params_svn_version", + "name": "x_lib_atoms_gap_params_svn_version", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -69,7 +69,7 @@ { "description": "GAP classifier.", "dtypeStr": "C", - "name": "x_lib_atoms_GAP_data_do_core", + "name": "x_lib_atoms_gap_data_do_core", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -78,7 +78,7 @@ { "description": "GAP classifier.", "dtypeStr": "f", - "name": "x_lib_atoms_GAP_data_e0", + "name": "x_lib_atoms_gap_data_e0", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -96,7 +96,7 @@ { "description": "GAP classifier.", "dtypeStr": "i", - "name": "x_lib_atoms_gpSparse_n_coordinate", + "name": "x_lib_atoms_gpsparse_n_coordinate", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -105,7 +105,7 @@ { "description": "GAP classifier.", "dtypeStr": "i", - "name": "x_lib_atoms_gpCoordinates_n_permutations", + "name": "x_lib_atoms_gpcoordinates_n_permutations", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -114,7 +114,7 @@ { "description": "GAP classifier.", "dtypeStr": "C", - "name": "x_lib_atoms_gpCoordinates_sparsified", + "name": "x_lib_atoms_gpcoordinates_sparsified", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -123,7 +123,7 @@ { "description": "GAP classifier.", "dtypeStr": "f", - "name": "x_lib_atoms_gpCoordinates_signal_variance", + "name": "x_lib_atoms_gpcoordinates_signal_variance", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -132,7 +132,7 @@ { "description": "GAP classifier.", "dtypeStr": "C", - "name": "x_lib_atoms_gpCoordinates_label", + "name": "x_lib_atoms_gpcoordinates_label", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -141,7 +141,7 @@ { "description": "GAP classifier.", "dtypeStr": "i", - "name": "x_lib_atoms_gpCoordinates_n_sparseX", + "name": "x_lib_atoms_gpcoordinates_n_sparsex", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -150,7 +150,7 @@ { "description": "GAP classifier.", "dtypeStr": "i", - "name": "x_lib_atoms_gpCoordinates_covariance_type", + "name": "x_lib_atoms_gpcoordinates_covariance_type", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -159,7 +159,7 @@ { "description": "GAP classifier.", "dtypeStr": "f", - "name": "x_lib_atoms_gpCoordinates_signal_mean", + "name": "x_lib_atoms_gpcoordinates_signal_mean", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -168,7 +168,7 @@ { "description": "GAP classifier.", "dtypeStr": "C", - "name": "x_lib_atoms_gpCoordinates_sparseX_filename", + "name": "x_lib_atoms_gpcoordinates_sparsex_filename", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -177,7 +177,7 @@ { "description": "GAP classifier.", "dtypeStr": "i", - "name": "x_lib_atoms_gpCoordinates_dimensions", + "name": "x_lib_atoms_gpcoordinates_dimensions", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -186,7 +186,7 @@ { "description": "GAP classifier.", "dtypeStr": "f", - "name": "x_lib_atoms_gpCoordinates_theta", + "name": "x_lib_atoms_gpcoordinates_theta", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -195,7 +195,7 @@ { "description": "GAP classifier.", "dtypeStr": "C", - "name": "x_lib_atoms_gpCoordinates_descriptor", + "name": "x_lib_atoms_gpcoordinates_descriptor", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -204,7 +204,7 @@ { "description": "GAP classifier.", "dtypeStr": "i", - "name": "x_lib_atoms_gpCoordinates_perm_permutation", + "name": "x_lib_atoms_gpcoordinates_perm_permutation", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -213,7 +213,7 @@ { "description": "GAP classifier.", "dtypeStr": "i", - "name": "x_lib_atoms_gpCoordinates_perm_i", + "name": "x_lib_atoms_gpcoordinates_perm_i", "shape": [], "superNames": [ "x_lib_atoms_section_gap" @@ -222,7 +222,7 @@ { "description": "GAP classifier.", "dtypeStr": "f", - "name": "x_lib_atoms_gpCoordinates_alpha", + "name": "x_lib_atoms_gpcoordinates_alpha", "shape": [ "n_sparseX", 2 @@ -234,7 +234,7 @@ { "description": "GAP classifier.", "dtypeStr": "f", - "name": "x_lib_atoms_gpCoordinates_sparseX", + "name": "x_lib_atoms_gpcoordinates_sparsex", "shape": [ "n_sparseX", "dimensions" diff --git a/meta_info/nomad_meta_info/nwchem.nomadmetainfo.json b/meta_info/nomad_meta_info/nwchem.nomadmetainfo.json index 82d2cdf..5f75acb 100644 --- a/meta_info/nomad_meta_info/nwchem.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/nwchem.nomadmetainfo.json @@ -16,14 +16,14 @@ "kindStr": "type_section", "name": "x_nwchem_section_xc_part", "superNames": [ - "settings_XC_functional" + "settings_xc_functional" ] }, { "description": "Shorcut for a XC functional definition.", "dtypeStr": "C", "name": "x_nwchem_xc_functional_shortcut", "superNames": [ - "settings_XC_functional" + "settings_xc_functional" ] }, { "description": "The name of the XC functional", diff --git a/meta_info/nomad_meta_info/octopus.nomadmetainfo.json b/meta_info/nomad_meta_info/octopus.nomadmetainfo.json index 362f96b..ad85d74 100644 --- a/meta_info/nomad_meta_info/octopus.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/octopus.nomadmetainfo.json @@ -4,7 +4,7 @@ "dependencies": [ { "relativePath": "common.nomadmetainfo.json" }, { - "relativePath": "octopus.autogenerated.nomadmetainfo.json" + "relativePath": "octopus_autogenerated.nomadmetainfo.json" }], "metaInfos": [ { "description": "ion-ion interaction energy", diff --git a/meta_info/nomad_meta_info/onetep.nomadmetainfo.json b/meta_info/nomad_meta_info/onetep.nomadmetainfo.json index a28e122..bb3ec57 100644 --- a/meta_info/nomad_meta_info/onetep.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/onetep.nomadmetainfo.json @@ -343,7 +343,7 @@ "name": "x_onetep_frame_time", "shape": [], "superNames": [ - "x_onetep_section_SCF_iteration_frame" + "x_onetep_section_scf_iteration_frame" ] }, { "description": "onetep_store_t_md_frame", @@ -606,7 +606,7 @@ }, { "description": "Phonon DFPT solver method", "dtypeStr": "C", - "name": "x_onetep_DFPT_solver_method", + "name": "x_onetep_dfpt_solver_method", "shape": [], "superNames": [ "x_onetep_section_phonons" @@ -1447,18 +1447,18 @@ }, { "description": "energy_frame_iterations", "dtypeStr": "C", - "name": "x_onetep_SCF_frame_energy", + "name": "x_onetep_scf_frame_energy", "shape": [], "superNames": [ - "x_onetep_section_SCF_iteration_frame" + "x_onetep_section_scf_iteration_frame" ] }, { "description": "energy_frame_iterations_gain", "dtypeStr": "C", - "name": "x_onetep_SCF_frame_energy_gain", + "name": "x_onetep_scf_frame_energy_gain", "shape": [], "superNames": [ - "x_onetep_section_SCF_iteration_frame" + "x_onetep_section_scf_iteration_frame" ] }, { "description": "energy_frame_wall_end_time", @@ -1466,7 +1466,7 @@ "name": "x_onetep_frame_time_scf_iteration_wall_end", "shape": [], "superNames": [ - "x_onetep_section_SCF_iteration_frame" + "x_onetep_section_scf_iteration_frame" ] }, { "description": "energy_free", @@ -1474,15 +1474,15 @@ "name": "x_onetep_frame_energy_free", "shape": [], "superNames": [ - "x_onetep_section_SCF_iteration_frame" + "x_onetep_section_scf_iteration_frame" ] }, { "description": "energy_free_corrected_for_finite_basis", "dtypeStr": "f", - "name": "x_onetep_frame_energy_total_T0", + "name": "x_onetep_frame_energy_total_t0", "shape": [], "superNames": [ - "x_onetep_section_SCF_iteration_frame" + "x_onetep_section_scf_iteration_frame" ] }, { "description": "density_mixing_scheme", @@ -1742,7 +1742,7 @@ }, { "description": "exchange energy store", "dtypeStr": "f", - "name": "x_onetep_energy_XC_store", + "name": "x_onetep_energy_xc_store", "shape": [], "superNames": [ "x_onetep_section_energy_components" @@ -1925,7 +1925,7 @@ }, { "description": "step", "dtypeStr": "f", - "name": "x_onetep_edft_0K", + "name": "x_onetep_edft_0k", "repeats": true, "shape": [], "superNames": [ @@ -2469,7 +2469,7 @@ }, { "description": "-", "kindStr": "type_section", - "name": "x_onetep_section_SCF_iteration_frame", + "name": "x_onetep_section_scf_iteration_frame", "superNames": [ "section_run" ] @@ -2597,7 +2597,7 @@ }, { "description": "-", "kindStr": "type_section", - "name": "x_onetep_section_van_der_Waals_parameters", + "name": "x_onetep_section_van_der_waals_parameters", "superNames": [ "section_run" ] @@ -3049,7 +3049,7 @@ "name": "x_onetep_disp_method_name_store", "shape": [], "superNames": [ - "x_onetep_section_van_der_Waals_parameters" + "x_onetep_section_van_der_waals_parameters" ] }, { "description": "Name type", @@ -3057,7 +3057,7 @@ "name": "x_onetep_disp_method_name", "shape": [], "superNames": [ - "x_onetep_section_van_der_Waals_parameters" + "x_onetep_section_van_der_waals_parameters" ] }, { "description": "Total electronic energy calculated with XC_method_scf during the scf iterations is stored in a list", @@ -3113,43 +3113,43 @@ }, { "description": "Parameter for dispersion method G06", "dtypeStr": "f", - "name": "x_onetep_Parameter_d", + "name": "x_onetep_parameter_d", "shape": [], "superNames": [ - "x_onetep_section_van_der_Waals_parameters" + "x_onetep_section_van_der_waals_parameters" ] }, { "description": "Parameter for dispersion method OBS", "dtypeStr": "f", - "name": "x_onetep_Parameter_LAMBDA", + "name": "x_onetep_parameter_lambda", "shape": [], "superNames": [ - "x_onetep_section_van_der_Waals_parameters" + "x_onetep_section_van_der_waals_parameters" ] }, { "description": "Parameter for dispersion method OBS", "dtypeStr": "f", - "name": "x_onetep_Parameter_n", + "name": "x_onetep_parameter_n", "shape": [], "superNames": [ - "x_onetep_section_van_der_Waals_parameters" + "x_onetep_section_van_der_waals_parameters" ] }, { "description": "Parameter for dispersion method G06", "dtypeStr": "f", - "name": "x_onetep_Parameter_s6", + "name": "x_onetep_parameter_s6", "shape": [], "superNames": [ - "x_onetep_section_van_der_Waals_parameters" + "x_onetep_section_van_der_waals_parameters" ] }, { "description": "Parameter for dispersion method TS", "dtypeStr": "f", - "name": "x_onetep_Parameter_sR", + "name": "x_onetep_parameter_sr", "shape": [], "superNames": [ - "x_onetep_section_van_der_Waals_parameters" + "x_onetep_section_van_der_waals_parameters" ] }, { "description": "TS coordinate path", diff --git a/meta_info/nomad_meta_info/orca.nomadmetainfo.json b/meta_info/nomad_meta_info/orca.nomadmetainfo.json index 47a581d..33966fb 100644 --- a/meta_info/nomad_meta_info/orca.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/orca.nomadmetainfo.json @@ -290,7 +290,7 @@ }, { "description": "-", "dtypeStr": "C", - "name": "x_orca_Brueckner_orbitals_calc_on_off", + "name": "x_orca_brueckner_orbitals_calc_on_off", "repeats": true, "shape": [], "superNames": [ @@ -398,7 +398,7 @@ }, { "description": "-", "dtypeStr": "f", - "name": "x_orca_ci_deltaE_energy", + "name": "x_orca_ci_deltae_energy", "repeats": true, "shape": [], "superNames": [ @@ -846,7 +846,7 @@ }, { "description": "-", "dtypeStr": "C", - "name": "x_orca_K_C_formation", + "name": "x_orca_k_c_formation", "repeats": true, "shape": [], "superNames": [ @@ -1645,7 +1645,7 @@ }, { "description": "-", "dtypeStr": "f", - "name": "x_orca_T_and_T_energy", + "name": "x_orca_t_and_t_energy", "repeats": true, "shape": [], "superNames": [ @@ -1852,7 +1852,7 @@ }, { "description": "-", "dtypeStr": "C", - "name": "x_orca_XC_functional_type", + "name": "x_orca_xc_functional_type", "repeats": true, "shape": [], "superNames": [ diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json index 696b771..4c954bd 100644 --- a/meta_info/nomad_meta_info/public.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json @@ -80,9 +80,9 @@ "units": "N" }, { - "description": "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 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).", + "description": "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 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).", "dtypeStr": "f", - "name": "atom_forces_T0_raw", + "name": "atom_forces_t0_raw", "repeats": true, "shape": [ "number_of_atoms", @@ -94,9 +94,9 @@ "units": "N" }, { - "description": "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 transformations (center-of-mass translations and rigid rotations for non-periodic systems, see atom_forces_free_T0_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also included (see atom_forces_free_T0_raw for the unfiltered counterpart).", + "description": "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 transformations (center-of-mass translations and rigid rotations for non-periodic systems, see atom_forces_free_T0_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also included (see atom_forces_free_T0_raw for the unfiltered counterpart).", "dtypeStr": "f", - "name": "atom_forces_T0", + "name": "atom_forces_t0", "repeats": true, "shape": [ "number_of_atoms", @@ -567,7 +567,7 @@ "units": "J" }, { - "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 matches one of the strings given in any of basis_set_name.", + "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 matches one of the strings given in any of basis_set_name.", "dtypeStr": "C", "name": "basis_set", "shape": [], @@ -616,7 +616,7 @@ }, { "derived": true, - "description": "String that represents the method used to calculate the energy_current. If the 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 [calculation_method_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.", + "description": "String that represents the method used to calculate the energy_current. If the 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 [calculation_method_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.", "dtypeStr": "C", "name": "calculation_method_current", "repeats": false, @@ -1074,7 +1074,7 @@ "units": "J" }, { - "description": "Electronic kinetic energy as defined in XC_method during the self-consistent field (SCF) iterations.", + "description": "Electronic kinetic energy as defined in xc_method during the self-consistent field (SCF) iterations.", "dtypeStr": "f", "name": "electronic_kinetic_energy_scf_iteration", "repeats": false, @@ -1086,7 +1086,7 @@ "units": "J" }, { - "description": "Self-consistent electronic kinetic energy as defined in XC_method.", + "description": "Self-consistent electronic kinetic energy as defined in xc_method.", "dtypeStr": "f", "name": "electronic_kinetic_energy", "repeats": false, @@ -1104,7 +1104,7 @@ "repeats": false, "shape": [], "superNames": [ - "settings_XC" + "settings_xc" ] }, { @@ -1118,13 +1118,13 @@ ] }, { - "description": "Correlation (C) energy calculated with the method described in XC_functional.", + "description": "Correlation (C) energy calculated with the method described in xc_functional.", "dtypeStr": "f", - "name": "energy_C", + "name": "energy_c", "repeats": false, "shape": [], "superNames": [ - "energy_type_C" + "energy_type_c" ], "units": "J" }, @@ -1180,7 +1180,7 @@ ] }, { - "description": "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. The array lists the values of the entropy correction for each self-consistent field (SCF) iteration. Defined consistently with XC_method.", + "description": "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. The array lists the values of the entropy correction for each self-consistent field (SCF) iteration. Defined consistently with xc_method.", "dtypeStr": "f", "name": "energy_correction_entropy_scf_iteration", "repeats": false, @@ -1192,7 +1192,7 @@ "units": "J" }, { - "description": "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.", + "description": "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.", "dtypeStr": "f", "name": "energy_correction_entropy", "repeats": false, @@ -1204,7 +1204,7 @@ "units": "J" }, { - "description": "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.", + "description": "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.", "dtypeStr": "f", "name": "energy_correction_hartree_scf_iteration", "repeats": false, @@ -1216,7 +1216,7 @@ "units": "J" }, { - "description": "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.", + "description": "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.", "dtypeStr": "f", "name": "energy_correction_hartree", "repeats": false, @@ -1264,7 +1264,7 @@ "units": "J" }, { - "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with XC_method during the self-consistent field (SCF) iterations.", + "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with xc_method during the self-consistent field (SCF) iterations.", "dtypeStr": "f", "name": "energy_free_per_atom_scf_iteration", "repeats": false, @@ -1277,7 +1277,7 @@ }, { "derived": true, - "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with XC_method.", + "description": "Free energy per atom (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with xc_method.", "dtypeStr": "f", "name": "energy_free_per_atom", "repeats": false, @@ -1289,7 +1289,7 @@ "units": "J" }, { - "description": "Free energy (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method during the self-consistent field (SCF) iterations.", + "description": "Free energy (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in xc_method during the self-consistent field (SCF) iterations.", "dtypeStr": "f", "name": "energy_free_scf_iteration", "repeats": false, @@ -1301,7 +1301,7 @@ "units": "J" }, { - "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in XC_method.", + "description": "Free energy (nuclei + electrons) (whose minimum gives the smeared occupation density calculated with smearing_kind) calculated with the method described in xc_method.", "dtypeStr": "f", "name": "energy_free", "repeats": false, @@ -1313,7 +1313,7 @@ "units": "J" }, { - "description": "Error in the Hartree (electrostatic) potential energy during each self-consistent field (SCF) iteration. Defined consistently with XC_method.", + "description": "Error in the Hartree (electrostatic) potential energy during each self-consistent field (SCF) iteration. Defined consistently with xc_method.", "dtypeStr": "f", "name": "energy_hartree_error_scf_iteration", "repeats": false, @@ -1326,7 +1326,7 @@ "units": "J" }, { - "description": "Error in the Hartree (electrostatic) potential energy. Defined consistently with XC_method.", + "description": "Error in the Hartree (electrostatic) potential energy. Defined consistently with xc_method.", "dtypeStr": "f", "name": "energy_hartree_error", "repeats": false, @@ -1339,9 +1339,9 @@ "units": "J" }, { - "description": "Scaled exact-exchange energy that depends on the mixing parameter of the functional. For example in hybrid functionals, the exchange energy is given as 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.", + "description": "Scaled exact-exchange energy that depends on the mixing parameter of the functional. For example in hybrid functionals, the exchange energy is given as 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.", "dtypeStr": "f", - "name": "energy_hartree_fock_X_scaled", + "name": "energy_hartree_fock_x_scaled", "repeats": false, "shape": [], "superNames": [ @@ -1351,14 +1351,14 @@ "units": "J" }, { - "description": "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with XC_method.", + "description": "Converged exact-exchange (Hartree-Fock) energy. Defined consistently with xc_method.", "dtypeStr": "f", "units": "J", - "name": "energy_hartree_fock_X", + "name": "energy_hartree_fock_x", "repeats": false, "shape": [], "superNames": [ - "energy_type_X" + "energy_type_x" ], "units": "J" }, @@ -1376,7 +1376,7 @@ }, { "derived": true, - "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 self-consistent field (SCF) iteration.", + "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 self-consistent field (SCF) iteration.", "dtypeStr": "f", "name": "energy_sum_eigenvalues_per_atom_scf_iteration", "repeats": false, @@ -1389,7 +1389,7 @@ }, { "derived": true, - "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.", + "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.", "dtypeStr": "f", "name": "energy_sum_eigenvalues_per_atom", "repeats": false, @@ -1401,7 +1401,7 @@ "units": "J" }, { - "description": "Sum of the eigenvalues of the Hamiltonian matrix defined by XC_method, during each self-consistent field (SCF) iteration.", + "description": "Sum of the eigenvalues of the Hamiltonian matrix defined by xc_method, during each self-consistent field (SCF) iteration.", "dtypeStr": "f", "name": "energy_sum_eigenvalues_scf_iteration", "repeats": false, @@ -1413,7 +1413,7 @@ "units": "J" }, { - "description": "Sum of the eigenvalues of the Hamiltonian matrix defined by XC_method.", + "description": "Sum of the eigenvalues of the Hamiltonian matrix defined by xc_method.", "dtypeStr": "f", "name": "energy_sum_eigenvalues", "repeats": false, @@ -1425,9 +1425,9 @@ "units": "J" }, { - "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 argument.", + "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 argument.", "dtypeStr": "f", - "name": "energy_T0_per_atom", + "name": "energy_t0_per_atom", "repeats": false, "shape": [], "superNames": [ @@ -1455,7 +1455,7 @@ ] }, { - "description": "Value of the total electronic energy calculated with the method described in XC_method during each self-consistent field (SCF) iteration.", + "description": "Value of the total electronic energy calculated with the method described in xc_method during each self-consistent field (SCF) iteration.", "dtypeStr": "f", "name": "energy_total_scf_iteration", "repeats": false, @@ -1467,9 +1467,9 @@ "units": "J" }, { - "description": "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.", + "description": "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.", "dtypeStr": "f", - "name": "energy_total_T0_per_atom_scf_iteration", + "name": "energy_total_t0_per_atom_scf_iteration", "repeats": false, "shape": [], "superNames": [ @@ -1480,9 +1480,9 @@ }, { "derived": true, - "description": "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.", + "description": "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.", "dtypeStr": "f", - "name": "energy_total_T0_per_atom", + "name": "energy_total_t0_per_atom", "repeats": false, "shape": [], "superNames": [ @@ -1492,9 +1492,9 @@ "units": "J" }, { - "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 free-electron gas argument, during each self-consistent field (SCF) iteration.", + "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 free-electron gas argument, during each self-consistent field (SCF) iteration.", "dtypeStr": "f", - "name": "energy_total_T0_scf_iteration", + "name": "energy_total_t0_scf_iteration", "repeats": false, "shape": [], "superNames": [ @@ -1504,9 +1504,9 @@ "units": "J" }, { - "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 free-electron gas argument.", + "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 free-electron gas argument.", "dtypeStr": "f", - "name": "energy_total_T0", + "name": "energy_total_t0", "repeats": false, "shape": [], "superNames": [ @@ -1516,7 +1516,7 @@ "units": "J" }, { - "description": "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.", + "description": "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.", "dtypeStr": "f", "name": "energy_total", "repeats": false, @@ -1530,7 +1530,7 @@ { "description": "This metadata stores the correlation (C) energy.", "kindStr": "type_abstract_document_content", - "name": "energy_type_C", + "name": "energy_type_c", "superNames": [ "energy_component", "section_single_configuration_calculation" @@ -1547,7 +1547,7 @@ { "description": "This metadata stores the converged van der Waals energy.", "kindStr": "type_abstract_document_content", - "name": "energy_type_van_der_Waals", + "name": "energy_type_van_der_waals", "superNames": [ "energy_component", "section_single_configuration_calculation" @@ -1556,7 +1556,7 @@ { "description": "This metadata stores the exchange-correlation (XC) energy.", "kindStr": "type_abstract_document_content", - "name": "energy_type_XC", + "name": "energy_type_xc", "superNames": [ "energy_component", "section_single_configuration_calculation" @@ -1565,7 +1565,7 @@ { "description": "This metadata stores the exchange (X) energy.", "kindStr": "type_abstract_document_content", - "name": "energy_type_X", + "name": "energy_type_x", "superNames": [ "energy_component", "section_single_configuration_calculation" @@ -1579,53 +1579,53 @@ "superNames": [] }, { - "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 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.", + "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 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.", "dtypeStr": "C", - "name": "energy_van_der_Waals_kind", + "name": "energy_van_der_waals_kind", "repeats": false, "shape": [], "superNames": [ - "section_energy_van_der_Waals" + "section_energy_van_der_waals" ] }, { - "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 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.", + "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 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.", "dtypeStr": "f", - "name": "energy_van_der_Waals_value", + "name": "energy_van_der_waals_value", "repeats": false, "shape": [], "superNames": [ - "section_energy_van_der_Waals", - "energy_type_van_der_Waals" + "section_energy_van_der_waals", + "energy_type_van_der_waals" ], "units": "J" }, { - "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 der Waals method consistent with, e.g., forces used for relaxation or dynamics. Alternative methods are listed in section_energy_van_der_Waals.", + "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 der Waals method consistent with, e.g., forces used for relaxation or dynamics. Alternative methods are listed in section_energy_van_der_waals.", "dtypeStr": "f", - "name": "energy_van_der_Waals", + "name": "energy_van_der_waals", "repeats": false, "shape": [], "superNames": [ - "energy_type_van_der_Waals" + "energy_type_van_der_waals" ], "units": "J" }, { - "description": "Value of the exchange-correlation (XC) energy calculated with the functional stored in XC_functional.", + "description": "Value of the exchange-correlation (XC) energy calculated with the functional stored in xc_functional.", "dtypeStr": "f", - "name": "energy_XC_functional", + "name": "energy_xc_functional", "repeats": false, "shape": [], "superNames": [ - "energy_type_XC" + "energy_type_xc" ], "units": "J" }, { - "description": "Value for exchange-correlation (XC) potential energy: the integral of the 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. Values are given for each self-consistent field (SCF) iteration (i.e., not the converged value, the latter being stored in energy_XC_potential).", + "description": "Value for exchange-correlation (XC) potential energy: the integral of the 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. Values are given for each self-consistent field (SCF) iteration (i.e., not the converged value, the latter being stored in energy_xc_potential).", "dtypeStr": "f", - "name": "energy_XC_potential_scf_iteration", + "name": "energy_xc_potential_scf_iteration", "repeats": false, "shape": [], "superNames": [ @@ -1635,9 +1635,9 @@ "units": "J" }, { - "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 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.", + "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 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.", "dtypeStr": "f", - "name": "energy_XC_potential", + "name": "energy_xc_potential", "repeats": false, "shape": [], "superNames": [ @@ -1647,9 +1647,9 @@ "units": "J" }, { - "description": "Value for exchange-correlation (XC) energy obtained during each self-consistent field (SCF) iteration, using the method described in XC_method.", + "description": "Value for exchange-correlation (XC) energy obtained during each self-consistent field (SCF) iteration, using the method described in xc_method.", "dtypeStr": "f", - "name": "energy_XC_scf_iteration", + "name": "energy_xc_scf_iteration", "repeats": false, "shape": [], "superNames": [ @@ -1659,24 +1659,24 @@ "units": "J" }, { - "description": "Value of the exchange-correlation (XC) energy calculated with the method described in XC_method.", + "description": "Value of the exchange-correlation (XC) energy calculated with the method described in xc_method.", "dtypeStr": "f", - "name": "energy_XC", + "name": "energy_xc", "repeats": false, "shape": [], "superNames": [ - "energy_type_XC" + "energy_type_xc" ], "units": "J" }, { - "description": "Value fo the exchange (X) energy calculated with the method described in XC_method.", + "description": "Value fo the exchange (X) energy calculated with the method described in xc_method.", "dtypeStr": "f", - "name": "energy_X", + "name": "energy_x", "repeats": false, "shape": [], "superNames": [ - "energy_type_X" + "energy_type_x" ], "units": "J" }, @@ -2904,7 +2904,7 @@ { "description": "Specifies the matrix that transforms the unit-cell into the super-cell in which the actual calculation is performed.", "dtypeStr": "i", - "name": "SC_matrix", + "name": "sc_matrix", "shape": [ 3, 3 @@ -3043,9 +3043,9 @@ ] }, { - "description": "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.", + "description": "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.", "kindStr": "type_section", - "name": "section_energy_van_der_Waals", + "name": "section_energy_van_der_waals", "repeats": true, "superNames": [ "section_single_configuration_calculation" @@ -3313,11 +3313,11 @@ ] }, { - "description": "Section containing one of the exchange-correlation (XC) functionals for the present section_method that are combined to form the XC_functional.", + "description": "Section containing one of the exchange-correlation (XC) functionals for the present section_method that are combined to form the xc_functional.", "kindStr": "type_section", - "name": "section_XC_functionals", + "name": "section_xc_functionals", "superNames": [ - "settings_XC_functional" + "settings_xc_functional" ] }, { @@ -3356,7 +3356,7 @@ { "description": "Contains parameters for the GW-method in the post Hartree-Fock step, that expands the self-energy in terms of the single particle Green's function $G$ and the screened Coulomb interaction $W$.", "kindStr": "type_abstract_document_content", - "name": "settings_GW", + "name": "settings_gw", "superNames": [ "settings_post_hartree_fock" ] @@ -3380,7 +3380,7 @@ { "description": "Contains parameters for the multi-configurational self-consistent-field (MCSCF) method.", "kindStr": "type_abstract_document_content", - "name": "settings_MCSCF", + "name": "settings_mcscf", "superNames": [ "settings_post_hartree_fock" ] @@ -3412,7 +3412,7 @@ { "description": "Contains parameters that control the Monte-Carlo sampling.", "kindStr": "type_abstract_document_content", - "name": "settings_Monte_Carlo", + "name": "settings_monte_carlo", "superNames": [ "settings_sampling" ] @@ -3442,7 +3442,7 @@ "kindStr": "type_abstract_document_content", "name": "settings_post_hartree_fock", "superNames": [ - "settings_XC" + "settings_xc" ] }, { @@ -3458,7 +3458,7 @@ "kindStr": "type_abstract_document_content", "name": "settings_relativity", "superNames": [ - "settings_XC" + "settings_xc" ] }, { @@ -3490,7 +3490,7 @@ "kindStr": "type_abstract_document_content", "name": "settings_self_interaction_correction", "superNames": [ - "settings_XC" + "settings_xc" ] }, { @@ -3518,25 +3518,25 @@ ] }, { - "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).", + "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).", "kindStr": "type_abstract_document_content", - "name": "settings_van_der_Waals", + "name": "settings_van_der_waals", "superNames": [ - "settings_XC" + "settings_xc" ] }, { - "description": "Contain parameters connected with the definition of the exchange-correlation (XC) functional (see section_XC_functionals and XC_functional).", + "description": "Contain parameters connected with the definition of the exchange-correlation (XC) functional (see section_xc_functionals and xc_functional).", "kindStr": "type_abstract_document_content", - "name": "settings_XC_functional", + "name": "settings_xc_functional", "superNames": [ - "settings_XC" + "settings_xc" ] }, { "description": "Contains parameters connected with the definition of the exchange-correlation (XC) *method*. Here, the term *method* is a more general concept than just *functionals* and include, e.g., post Hartree-Fock methods, too.", "kindStr": "type_abstract_document_content", - "name": "settings_XC", + "name": "settings_xc", "superNames": [ "settings_potential_energy_surface" ] @@ -3709,25 +3709,25 @@ ] }, { - "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 calculate the spin contamination in spin-unrestricted calculations.", + "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 calculate the spin contamination in spin-unrestricted calculations.", "dtypeStr": "f", - "name": "spin_S2_scf_iteration", + "name": "spin_s2_scf_iteration", "shape": [], "superNames": [ "section_scf_iteration" ] }, { - "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 spin contamination in spin-unrestricted calculations.", + "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 spin contamination in spin-unrestricted calculations.", "dtypeStr": "f", - "name": "spin_S2", + "name": "spin_s2", "shape": [], "superNames": [ "section_single_configuration_calculation" ] }, { - "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 value of the spin moment.", + "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 value of the spin moment.", "dtypeStr": "i", "name": "spin_target_multiplicity", "shape": [], @@ -4244,7 +4244,7 @@ { "description": "Stores the heat capacity per cell unit at constant volume.", "dtypeStr": "f", - "name": "thermodynamical_property_heat_capacity_C_v", + "name": "thermodynamical_property_heat_capacity_c_v", "shape": [ "number_of_thermodynamical_property_values" ], @@ -4535,12 +4535,12 @@ ] }, { - "description": "Describes the Van der Waals method. If skipped or an empty string is used, it means no Van der Waals correction is applied.\n\nAllowed values are:\n\n| Van der Waals method | Description |\n| --------------------- | ----------------------------------------- |\n| `\"\"` | No Van der Waals correction |\n| `\"TS\"` | A. Tkatchenko and M. Scheffler, [Phys. Rev. Lett. **102**, 073005 (2009)](http://dx.doi.org/10.1103/PhysRevLett.102.073005) |\n| `\"OBS\"` | F. Ortmann, F. Bechstedt, and W. G. Schmidt, [Phys. Rev. B **73**, 205101 (2006)](http://dx.doi.org/10.1103/PhysRevB.73.205101) |\n| `\"G06\"` | S. Grimme, [J. Comput. Chem. **27**, 1787 (2006)](http://dx.doi.org/10.1002/jcc.20495) |\n| `\"JCHS\"` | P. Jurečka, J. Černý, P. Hobza, and D. R. Salahub, [Journal of Computational Chemistry **28**, 555 (2007)](http://dx.doi.org/10.1002/jcc.20570) |\n| `\"MDB\"` | Many-body dispersion. A. Tkatchenko, R. A. Di Stasio Jr, R. Car, and M. Scheffler, [Physical Review Letters **108**, 236402 (2012)](http://dx.doi.org/10.1103/PhysRevLett.108.236402) and A. Ambrosetti, A. 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. |", + "description": "Describes the Van der Waals method. If skipped or an empty string is used, it means no Van der Waals correction is applied.\n\nAllowed values are:\n\n| Van der Waals method | Description |\n| --------------------- | ----------------------------------------- |\n| `\"\"` | No Van der Waals correction |\n| `\"TS\"` | A. Tkatchenko and M. Scheffler, [Phys. Rev. Lett. **102**, 073005 (2009)](http://dx.doi.org/10.1103/PhysRevLett.102.073005) |\n| `\"OBS\"` | F. Ortmann, F. Bechstedt, and W. G. Schmidt, [Phys. Rev. B **73**, 205101 (2006)](http://dx.doi.org/10.1103/PhysRevB.73.205101) |\n| `\"G06\"` | S. Grimme, [J. Comput. Chem. **27**, 1787 (2006)](http://dx.doi.org/10.1002/jcc.20495) |\n| `\"JCHS\"` | P. Jurečka, J. Černý, P. Hobza, and D. R. Salahub, [Journal of Computational Chemistry **28**, 555 (2007)](http://dx.doi.org/10.1002/jcc.20570) |\n| `\"MDB\"` | Many-body dispersion. A. Tkatchenko, R. A. Di Stasio Jr, R. Car, and M. Scheffler, [Physical Review Letters **108**, 236402 (2012)](http://dx.doi.org/10.1103/PhysRevLett.108.236402) and A. Ambrosetti, A. 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. |", "dtypeStr": "C", - "name": "van_der_Waals_method", + "name": "van_der_waals_method", "shape": [], "superNames": [ - "settings_van_der_Waals" + "settings_van_der_waals" ] }, { @@ -4680,69 +4680,69 @@ }, { "derived": true, - "description": "This value describes a DFT exchange-correlation (XC) functional used for evaluating the energy value stored in energy_XC_functional and related quantities (e.g., forces).\n\nIt 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 page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).", + "description": "This value describes a DFT exchange-correlation (XC) functional used for evaluating the energy value stored in energy_xc_functional and related quantities (e.g., forces).\n\nIt 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 page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).", "dtypeStr": "C", - "name": "XC_functional", + "name": "xc_functional", "repeats": false, "shape": [], "superNames": [ - "settings_XC_functional", + "settings_xc_functional", "settings_physical_parameter" ] }, { - "description": "Provides the name of one of the exchange and/or correlation (XC) functionals combined in XC_functional.\n\nThe 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-functional).\n\n*NOTE*: This value should refer to a correlation, an exchange or an exchange-correlation functional only.", + "description": "Provides the name of one of the exchange and/or correlation (XC) functionals combined in xc_functional.\n\nThe 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-functional).\n\n*NOTE*: This value should refer to a correlation, an exchange or an exchange-correlation functional only.", "dtypeStr": "C", - "name": "XC_functional_name", + "name": "xc_functional_name", "repeats": false, "shape": [], "superNames": [ - "section_XC_functionals", + "section_xc_functionals", "settings_physical_parameter" ] }, { - "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.\n\nFor example, if a calculations using a hybrid XC functional (e.g., HSE06) specifies a user-given value of the mixing parameter between exact and GGA exchange, then this non-default value is stored in this metadata.\n\nThe 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 wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).\n\nIf this metadata is not given, the default parameter values for the XC_functional_name are assumed.", + "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.\n\nFor example, if a calculations using a hybrid XC functional (e.g., HSE06) specifies a user-given value of the mixing parameter between exact and GGA exchange, then this non-default value is stored in this metadata.\n\nThe 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 wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).\n\nIf this metadata is not given, the default parameter values for the xc_functional_name are assumed.", "dtypeStr": "D", - "name": "XC_functional_parameters", + "name": "xc_functional_parameters", "repeats": false, "shape": [], "superNames": [ - "section_XC_functionals", + "section_xc_functionals", "settings_physical_parameter" ] }, { - "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\nThis 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 quantities.\n\nIf not specified then the default is set to 1.", + "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\nThis 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 quantities.\n\nIf not specified then the default is set to 1.", "dtypeStr": "f", - "name": "XC_functional_weight", + "name": "xc_functional_weight", "repeats": false, "shape": [], "superNames": [ - "section_XC_functionals", + "section_xc_functionals", "settings_physical_parameter" ] }, { "derived": true, - "description": "Describes the exchange correlation (XC) method used for evaluating the XC energy (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\nThe 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\".", + "description": "Describes the exchange correlation (XC) method used for evaluating the XC energy (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\nThe 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\".", "dtypeStr": "C", - "name": "XC_method", + "name": "xc_method", "repeats": false, "shape": [], "superNames": [ - "settings_XC" + "settings_xc" ] }, { "derived": true, - "description": "Identifies the exchange correlation (XC) method used for energy_XC and related quantities in a standardized short form as a string.\n\nIt 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\nIf 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 the the string preceded by an underscore.\n\nWith empty strings, the underscore `_` character is skipped.\n\nIf the method defined in the section_method section is perturbative, the 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.", + "description": "Identifies the exchange correlation (XC) method used for energy_xc and related quantities in a standardized short form as a string.\n\nIt 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\nIf 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 the the string preceded by an underscore.\n\nWith empty strings, the underscore `_` character is skipped.\n\nIf the method defined in the section_method section is perturbative, the 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.", "dtypeStr": "C", - "name": "XC_method_current", + "name": "xc_method_current", "repeats": false, "shape": [], "superNames": [ - "settings_XC" + "settings_xc" ] }, { diff --git a/meta_info/nomad_meta_info/qbox.nomadmetainfo.json b/meta_info/nomad_meta_info/qbox.nomadmetainfo.json index 82788d7..0a38840 100644 --- a/meta_info/nomad_meta_info/qbox.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/qbox.nomadmetainfo.json @@ -200,41 +200,41 @@ }, { "description": "x component of atomic position in maximally localized Wannier functions(MLWF)", "dtypeStr": "f", - "name": "x_qbox_geometry_MLWF_atom_positions_x", + "name": "x_qbox_geometry_mlwf_atom_positions_x", "repeats": true, "shape": [], "superNames": [ - "x_qbox_section_MLWF" + "x_qbox_section_mlwf" ], "units": "m" }, { "description": "y component of atomic position in maximally localized Wannier functions(MLWF)", "dtypeStr": "f", - "name": "x_qbox_geometry_MLWF_atom_positions_y", + "name": "x_qbox_geometry_mlwf_atom_positions_y", "repeats": true, "shape": [], "superNames": [ - "x_qbox_section_MLWF" + "x_qbox_section_mlwf" ], "units": "m" }, { "description": "z component of atomic position in maximally localized Wannier functions(MLWF)", "dtypeStr": "f", - "name": "x_qbox_geometry_MLWF_atom_positions_z", + "name": "x_qbox_geometry_mlwf_atom_positions_z", "repeats": true, "shape": [], "superNames": [ - "x_qbox_section_MLWF" + "x_qbox_section_mlwf" ], "units": "m" }, { "description": "spread of atomic position in maximally localized Wannier functions(MLWF)", "dtypeStr": "f", - "name": "x_qbox_geometry_MLWF_atom_spread", + "name": "x_qbox_geometry_mlwf_atom_spread", "repeats": true, "shape": [], "superNames": [ - "x_qbox_section_MLWF" + "x_qbox_section_mlwf" ], "units": "m" }, { @@ -298,7 +298,7 @@ }, { "description": "-", "kindStr": "type_section", - "name": "x_qbox_section_MLWF", + "name": "x_qbox_section_mlwf", "superNames": [ "section_run" ] diff --git a/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json b/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json index b22cd20..95d5512 100644 --- a/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json @@ -262,7 +262,7 @@ }, { "description": "Temporary: DFT-D species C6 coefficient", - "name": "x_qe_t_species_dispersion_correction_C6", + "name": "x_qe_t_species_dispersion_correction_c6", "dtypeStr": "f", "shape": [], "superNames": ["section_method"] @@ -283,7 +283,7 @@ }, { "description": "DFT-D species C6 coefficient", - "name": "x_qe_dispersion_correction_C6", + "name": "x_qe_dispersion_correction_c6", "dtypeStr": "f", "shape": [], "superNames": ["section_method_atom_kind"] @@ -335,7 +335,7 @@ }, { "description": "-", - "name": "x_qe_sticks_sum_PW", + "name": "x_qe_sticks_sum_pw", "dtypeStr": "i", "shape": [], "superNames": [ @@ -344,7 +344,7 @@ }, { "description": "-", - "name": "x_qe_sticks_sum_G_dense", + "name": "x_qe_sticks_sum_g_dense", "dtypeStr": "i", "shape": [], "superNames": [ @@ -353,7 +353,7 @@ }, { "description": "-", - "name": "x_qe_sticks_sum_G_smooth", + "name": "x_qe_sticks_sum_g_smooth", "dtypeStr": "i", "shape": [], "superNames": [ @@ -362,7 +362,7 @@ }, { "description": "-", - "name": "x_qe_sticks_sum_G_PW", + "name": "x_qe_sticks_sum_g_pw", "dtypeStr": "i", "shape": [], "superNames": [ @@ -389,7 +389,7 @@ }, { "description": "-", - "name": "x_qe_sticks_tot_PW", + "name": "x_qe_sticks_tot_pw", "dtypeStr": "i", "shape": [], "superNames": [ @@ -586,7 +586,7 @@ "dtypeStr": "C", "shape": [], "superNames": [ - "section_XC_functionals" + "section_xc_functionals" ] }, { @@ -757,7 +757,7 @@ "dtypeStr": "C", "shape": [], "superNames": [ - "section_XC_functionals" + "section_xc_functionals" ] }, { @@ -766,7 +766,7 @@ "dtypeStr": "C", "shape": [], "superNames": [ - "section_XC_functionals" + "section_xc_functionals" ] }, { @@ -775,11 +775,11 @@ "dtypeStr": "i", "shape": [], "superNames": [ - "section_XC_functionals" + "section_xc_functionals" ] }, { - "description": "Temporary: store fraction of exact-exchange before defining section_XC_functionals", + "description": "Temporary: store fraction of exact-exchange before defining section_xc_functionals", "name": "x_qe_t_exact_exchange_fraction", "dtypeStr": "f", "shape": [], @@ -1767,28 +1767,28 @@ }, { "description": "Temporary: Dense-grid info, FFT grid x", - "name": "x_qe_t_dense_FFT_grid_x", + "name": "x_qe_t_dense_fft_grid_x", "dtypeStr": "i", "shape": [], "superNames": ["section_system"] }, { "description": "Temporary: Dense-grid info, FFT grid y", - "name": "x_qe_t_dense_FFT_grid_y", + "name": "x_qe_t_dense_fft_grid_y", "dtypeStr": "i", "shape": [], "superNames": ["section_system"] }, { "description": "Temporary: Dense-grid info, FFT grid z", - "name": "x_qe_t_dense_FFT_grid_z", + "name": "x_qe_t_dense_fft_grid_z", "dtypeStr": "i", "shape": [], "superNames": ["section_system"] }, { "description": "Dense-grid info, FFT grid", - "name": "x_qe_dense_FFT_grid", + "name": "x_qe_dense_fft_grid", "dtypeStr": "i", "shape": [ 3 @@ -1811,28 +1811,28 @@ }, { "description": "Temporary: Smooth-grid info, FFT grid x", - "name": "x_qe_t_smooth_FFT_grid_x", + "name": "x_qe_t_smooth_fft_grid_x", "dtypeStr": "i", "shape": [], "superNames": ["section_system"] }, { "description": "Temporary: Smooth-grid info, FFT grid y", - "name": "x_qe_t_smooth_FFT_grid_y", + "name": "x_qe_t_smooth_fft_grid_y", "dtypeStr": "i", "shape": [], "superNames": ["section_system"] }, { "description": "Temporary: Smooth-grid info, FFT grid z", - "name": "x_qe_t_smooth_FFT_grid_z", + "name": "x_qe_t_smooth_fft_grid_z", "dtypeStr": "i", "shape": [], "superNames": ["section_system"] }, { "description": "Smooth-grid info, FFT grid", - "name": "x_qe_smooth_FFT_grid", + "name": "x_qe_smooth_fft_grid", "dtypeStr": "i", "shape": [ 3 diff --git a/meta_info/nomad_meta_info/quasi_harmonic_properties.nomadmetainfo.json b/meta_info/nomad_meta_info/quasi_harmonic_properties.nomadmetainfo.json index e3a556c..e0c56e5 100644 --- a/meta_info/nomad_meta_info/quasi_harmonic_properties.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/quasi_harmonic_properties.nomadmetainfo.json @@ -59,7 +59,7 @@ }, { "description": "space group detected (and used) by the quasi harmonic program", "dtypeStr": "i", - "name": "x_qhp_space_group_3D_number", + "name": "x_qhp_space_group_3d_number", "shape": [], "superNames": [ "section_system" diff --git a/meta_info/nomad_meta_info/siesta.nomadmetainfo.json b/meta_info/nomad_meta_info/siesta.nomadmetainfo.json index a23aee8..4492452 100644 --- a/meta_info/nomad_meta_info/siesta.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/siesta.nomadmetainfo.json @@ -4,7 +4,7 @@ "dependencies": [ { "relativePath": "common.nomadmetainfo.json" }, { - "relativePath": "siesta.autogenerated.nomadmetainfo.json" + "relativePath": "siesta_autogenerated.nomadmetainfo.json" }], "metaInfos": [ { "description": "system label specified in siesta calculation. This determines many of the filenames.", diff --git a/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json b/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json index 200c924..deb54cc 100644 --- a/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json @@ -7,7 +7,7 @@ "metaInfos": [ { "description": "The label of the atoms in the system", "dtypeStr": "C", - "name": "x_turbomole_controlIn_atom_label", + "name": "x_turbomole_controlin_atom_label", "repeats": true, "shape": [], "superNames": [ @@ -16,7 +16,7 @@ }, { "description": "The number of atoms in the system", "dtypeStr": "f", - "name": "x_turbomole_controlIn_atom_number", + "name": "x_turbomole_controlin_atom_number", "repeats": true, "shape": [], "superNames": [ @@ -25,7 +25,7 @@ }, { "description": "Status mean here ON or OFF", "dtypeStr": "C", - "name": "x_turbomole_controlIn_basis_status", + "name": "x_turbomole_controlin_basis_status", "repeats": true, "shape": [], "superNames": [ @@ -34,7 +34,7 @@ }, { "description": "Status mean here ON or OFF", "dtypeStr": "C", - "name": "x_turbomole_controlIn_cartesian_status", + "name": "x_turbomole_controlin_cartesian_status", "repeats": true, "shape": [], "superNames": [ @@ -43,7 +43,7 @@ }, { "description": "-", "dtypeStr": "f", - "name": "x_turbomole_controlIn_damping_parameter_min", + "name": "x_turbomole_controlin_damping_parameter_min", "repeats": true, "shape": [], "superNames": [ @@ -52,7 +52,7 @@ }, { "description": "-", "dtypeStr": "f", - "name": "x_turbomole_controlIn_damping_parameter_start", + "name": "x_turbomole_controlin_damping_parameter_start", "repeats": true, "shape": [], "superNames": [ @@ -61,7 +61,7 @@ }, { "description": "-", "dtypeStr": "f", - "name": "x_turbomole_controlIn_damping_parameter_step", + "name": "x_turbomole_controlin_damping_parameter_step", "repeats": true, "shape": [], "superNames": [ @@ -70,7 +70,7 @@ }, { "description": "Status mean here ON or OFF", "dtypeStr": "C", - "name": "x_turbomole_controlIn_dipole_status", + "name": "x_turbomole_controlin_dipole_status", "repeats": true, "shape": [], "superNames": [ @@ -79,7 +79,7 @@ }, { "description": "Status mean here ON or OFF", "dtypeStr": "C", - "name": "x_turbomole_controlIn_global_status", + "name": "x_turbomole_controlin_global_status", "repeats": true, "shape": [], "superNames": [ @@ -88,7 +88,7 @@ }, { "description": "Status mean here ON or OFF", "dtypeStr": "C", - "name": "x_turbomole_controlIn_hessian_status", + "name": "x_turbomole_controlin_hessian_status", "repeats": true, "shape": [], "superNames": [ @@ -97,7 +97,7 @@ }, { "description": "Status mean here ON or OFF", "dtypeStr": "C", - "name": "x_turbomole_controlIn_interconversion_status", + "name": "x_turbomole_controlin_interconversion_status", "repeats": true, "shape": [], "superNames": [ @@ -106,7 +106,7 @@ }, { "description": "-", "dtypeStr": "f", - "name": "x_turbomole_controlIn_number_of_integral_stored", + "name": "x_turbomole_controlin_number_of_integral_stored", "repeats": true, "shape": [], "superNames": [ @@ -115,7 +115,7 @@ }, { "description": "The kind of operating system", "dtypeStr": "C", - "name": "x_turbomole_controlIn_operating_system", + "name": "x_turbomole_controlin_operating_system", "repeats": true, "shape": [], "superNames": [ @@ -124,7 +124,7 @@ }, { "description": "-", "dtypeStr": "C", - "name": "x_turbomole_controlIn_pople_kind", + "name": "x_turbomole_controlin_pople_kind", "repeats": true, "shape": [], "superNames": [ @@ -133,7 +133,7 @@ }, { "description": "-", "dtypeStr": "i", - "name": "x_turbomole_controlIn_scf_conv", + "name": "x_turbomole_controlin_scf_conv", "repeats": true, "shape": [], "superNames": [ @@ -142,7 +142,7 @@ }, { "description": "-", "dtypeStr": "i", - "name": "x_turbomole_controlIn_scf_iter_limit", + "name": "x_turbomole_controlin_scf_iter_limit", "repeats": true, "shape": [], "superNames": [ @@ -151,7 +151,7 @@ }, { "description": "-", "dtypeStr": "C", - "name": "x_turbomole_controlIn_scfintunit_file", + "name": "x_turbomole_controlin_scfintunit_file", "repeats": true, "shape": [], "superNames": [ @@ -160,7 +160,7 @@ }, { "description": "-", "dtypeStr": "i", - "name": "x_turbomole_controlIn_scfintunit_size", + "name": "x_turbomole_controlin_scfintunit_size", "repeats": true, "shape": [], "superNames": [ @@ -169,7 +169,7 @@ }, { "description": "-", "dtypeStr": "i", - "name": "x_turbomole_controlIn_scfintunit_unit", + "name": "x_turbomole_controlin_scfintunit_unit", "repeats": true, "shape": [], "superNames": [ @@ -178,7 +178,7 @@ }, { "description": "The given symmetry of the system", "dtypeStr": "C", - "name": "x_turbomole_controlIn_symmetry", + "name": "x_turbomole_controlin_symmetry", "repeats": true, "shape": [], "superNames": [ @@ -187,7 +187,7 @@ }, { "description": "-", "dtypeStr": "i", - "name": "x_turbomole_controlIn_time_for_integral_calc", + "name": "x_turbomole_controlin_time_for_integral_calc", "repeats": true, "shape": [], "superNames": [ @@ -196,7 +196,7 @@ }, { "description": "The integration cells", "dtypeStr": "i", - "name": "x_turbomole_controlInOut_grid_integration_cells", + "name": "x_turbomole_controlinout_grid_integration_cells", "repeats": true, "shape": [], "superNames": [ @@ -205,7 +205,7 @@ }, { "description": "type of the used grid integration", "dtypeStr": "C", - "name": "x_turbomole_controlInOut_grid_integration", + "name": "x_turbomole_controlinout_grid_integration", "repeats": true, "shape": [], "superNames": [ @@ -214,7 +214,7 @@ }, { "description": "Type of the partition function used", "dtypeStr": "C", - "name": "x_turbomole_controlInOut_grid_partition_func", + "name": "x_turbomole_controlinout_grid_partition_func", "repeats": true, "shape": [], "superNames": [ @@ -223,7 +223,7 @@ }, { "description": "Sharpness of the partition function", "dtypeStr": "i", - "name": "x_turbomole_controlInOut_grid_partition_sharpness", + "name": "x_turbomole_controlinout_grid_partition_sharpness", "repeats": true, "shape": [], "superNames": [ @@ -232,7 +232,7 @@ }, { "description": "Grid points number", "dtypeStr": "i", - "name": "x_turbomole_controlInOut_grid_points_number", + "name": "x_turbomole_controlinout_grid_points_number", "repeats": true, "shape": [], "superNames": [ @@ -241,7 +241,7 @@ }, { "description": "The size of the radial grid", "dtypeStr": "i", - "name": "x_turbomole_controlInOut_grid_radial_grid_size", + "name": "x_turbomole_controlinout_grid_radial_grid_size", "repeats": true, "shape": [], "superNames": [ @@ -250,7 +250,7 @@ }, { "description": "The radial integration type", "dtypeStr": "C", - "name": "x_turbomole_controlInOut_grid_radial_integration", + "name": "x_turbomole_controlinout_grid_radial_integration", "repeats": true, "shape": [], "superNames": [ @@ -259,7 +259,7 @@ }, { "description": "The size of the used grid", "dtypeStr": "i", - "name": "x_turbomole_controlInOut_grid_size", + "name": "x_turbomole_controlinout_grid_size", "repeats": true, "shape": [], "superNames": [ @@ -294,61 +294,61 @@ }, { "description": "Correlation energy at a given eigenstate from perturbative GW", "dtypeStr": "f", - "name": "x_turbomole_eigenvalue_correlation_perturbativeGW", + "name": "x_turbomole_eigenvalue_correlation_perturbativegw", "repeats": true, "shape": [], "superNames": [ - "x_turbomole_section_eigenvalues_GW" + "x_turbomole_section_eigenvalues_gw" ], "units": "J" }, { "description": "Exact exchange energy at given eigenstate from perturbative GW", "dtypeStr": "f", - "name": "x_turbomole_eigenvalue_ExactExchange_perturbativeGW", + "name": "x_turbomole_eigenvalue_exactexchange_perturbativegw", "repeats": true, "shape": [], "superNames": [ - "x_turbomole_section_eigenvalues_GW" + "x_turbomole_section_eigenvalues_gw" ], "units": "J" }, { "description": "Self-energy at a given eigenstate from perturbative GW", "dtypeStr": "f", - "name": "x_turbomole_eigenvalue_ExchangeCorrelation_perturbativeGW", + "name": "x_turbomole_eigenvalue_exchangecorrelation_perturbativegw", "repeats": true, "shape": [], "superNames": [ - "x_turbomole_section_eigenvalues_GW" + "x_turbomole_section_eigenvalues_gw" ], "units": "J" }, { "description": "KS exchange correlation energy at a given eigenstate needed to calculate the quasi-particle energy in perturbative GW", "dtypeStr": "f", - "name": "x_turbomole_eigenvalue_ks_ExchangeCorrelation", + "name": "x_turbomole_eigenvalue_ks_exchangecorrelation", "repeats": true, "shape": [], "superNames": [ - "x_turbomole_section_eigenvalues_GW" + "x_turbomole_section_eigenvalues_gw" ], "units": "J" }, { "description": "KS ground state energy at a given eigenstate needed in perturbative GW", "dtypeStr": "f", - "name": "x_turbomole_eigenvalue_ks_GroundState", + "name": "x_turbomole_eigenvalue_ks_groundstate", "repeats": true, "shape": [], "superNames": [ - "x_turbomole_section_eigenvalues_GW" + "x_turbomole_section_eigenvalues_gw" ], "units": "J" }, { "description": "Quasiparticle energy at a given eigenstate from perturbative GW", "dtypeStr": "f", - "name": "x_turbomole_eigenvalue_quasiParticle_energy", + "name": "x_turbomole_eigenvalue_quasiparticle_energy", "repeats": true, "shape": [], "superNames": [ - "x_turbomole_section_eigenvalues_GW" + "x_turbomole_section_eigenvalues_gw" ], "units": "J" }, { @@ -386,11 +386,11 @@ }, { "description": "TODO:", "dtypeStr": "f", - "name": "x_turbomole_ExchangeCorrelation_perturbativeGW_derivation", + "name": "x_turbomole_exchangecorrelation_perturbativegw_derivation", "repeats": true, "shape": [], "superNames": [ - "x_turbomole_section_eigenvalues_GW" + "x_turbomole_section_eigenvalues_gw" ] }, { "description": "type of the used correlation functional", @@ -468,7 +468,7 @@ "shape": [], "superNames": [ "section_method", - "settings_GW" + "settings_gw" ] }, { "description": "[TO BE VERIFIED]Infinitesimal complex energy shift. Negative value switches to calculating at that value but extrapolating to 0 in linear approximation.", @@ -478,7 +478,7 @@ "shape": [], "superNames": [ "section_method", - "settings_GW" + "settings_gw" ], "units": "J" }, { @@ -488,7 +488,7 @@ "shape": [], "superNames": [ "section_method", - "settings_GW" + "settings_gw" ] }, { "description": "The name of the Turbomole module used for this single configuration calculation.", @@ -594,7 +594,7 @@ }, { "description": "section for the eigenvalues of a GW calculation (at present only pertubative G0W0)", "kindStr": "type_section", - "name": "x_turbomole_section_eigenvalues_GW", + "name": "x_turbomole_section_eigenvalues_gw", "repeats": true, "superNames": [ "section_eigenvalues" @@ -695,7 +695,7 @@ }, { "description": "XC functional type", "dtypeStr": "C", - "name": "x_turbomole_XC_functional_type", + "name": "x_turbomole_xc_functional_type", "repeats": true, "superNames": [ "x_turbomole_section_functionals" @@ -703,11 +703,11 @@ }, { "description": "TODO:", "dtypeStr": "f", - "name": "x_turbomole_Z_factor", + "name": "x_turbomole_z_factor", "repeats": true, "shape": [], "superNames": [ - "x_turbomole_section_eigenvalues_GW" + "x_turbomole_section_eigenvalues_gw" ] }] } diff --git a/meta_info/nomad_meta_info/vasp.nomadmetainfo.json b/meta_info/nomad_meta_info/vasp.nomadmetainfo.json index b10de85..c15389b 100644 --- a/meta_info/nomad_meta_info/vasp.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/vasp.nomadmetainfo.json @@ -36,7 +36,7 @@ }, { "description": "algorithm: Normal (Davidson) | Fast | Very_Fast (RMM-DIIS) | Conjugate | All | Damped | Subrot | Eigenval | None | Nothing | Exact | Diag. Value stored in incar.", "dtypeStr": "C", - "name": "x_vasp_incar_ALGO", + "name": "x_vasp_incar_algo", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -44,7 +44,7 @@ }, { "description": "mixing amount. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_AMIX", + "name": "x_vasp_incar_amix", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -52,7 +52,7 @@ }, { "description": "maximum distance for pair correlation function. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_APACO", + "name": "x_vasp_incar_apaco", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -60,7 +60,7 @@ }, { "description": "tags for mixing. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_BMIX", + "name": "x_vasp_incar_bmix", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -68,7 +68,7 @@ }, { "description": "relative energy change error. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_DEPER", + "name": "x_vasp_incar_deper", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -76,7 +76,7 @@ }, { "description": "center of cell for dipol. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_DIPOL", + "name": "x_vasp_incar_dipol", "shape": [ 3 ], @@ -86,7 +86,7 @@ }, { "description": "fine tuning of diagonalization accuracy (EDIFF/N-BANDS/4). Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_EBREAK", + "name": "x_vasp_incar_ebreak", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -94,7 +94,7 @@ }, { "description": "stopping-criterion for ionic upd. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_EDIFFG", + "name": "x_vasp_incar_ediffg", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -102,7 +102,7 @@ }, { "description": "stopping-criterion for electronic upd. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_EDIFF", + "name": "x_vasp_incar_ediff", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -110,7 +110,7 @@ }, { "description": "EMAX energy-range for DOSCAR file. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_EMIN", + "name": "x_vasp_incar_emin", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -118,7 +118,7 @@ }, { "description": "energy cutoff in eV. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_ENCUT", + "name": "x_vasp_incar_encut", "shape": [], "superNames": [ "x_vasp_incar_param", @@ -127,7 +127,7 @@ }, { "description": "Maximum cutoff (normally specified only in POTCAR). Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_ENMAX", + "name": "x_vasp_incar_enmax", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -135,7 +135,7 @@ }, { "description": "xc-type: 91 Perdew -Wang 91, PE Perdew-Burke-Ernzerhof, RP revised Perdew-Burke-Ernzerhof, AM AM05 (Ref. [49,50], VASP tests see Ref. [51]), PS Perdew-Burke-Ernzerhof revised for solids (PBEsol, see Ref. [52]). Value stored in incar.", "dtypeStr": "C", - "name": "x_vasp_incar_GGA", + "name": "x_vasp_incar_gga", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -143,7 +143,7 @@ }, { "description": "algorithm: use only 8 (CG) or 48 (RMM DIIS). Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_IALGO", + "name": "x_vasp_incar_ialgo", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -151,7 +151,7 @@ }, { "description": "ionic relaxation: 0-MD 1-quasi-New 2-CG. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_IBRION", + "name": "x_vasp_incar_ibrion", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -159,7 +159,7 @@ }, { "description": "charge: 1-file 2-atom 10-const. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_ICHARG", + "name": "x_vasp_incar_icharg", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -167,7 +167,7 @@ }, { "description": "initial electr wf. : 0-lowe 1-rand. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_INIWAV", + "name": "x_vasp_incar_iniwav", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -175,7 +175,7 @@ }, { "description": "calculate stress and what to relax. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_ISIF", + "name": "x_vasp_incar_isif", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -183,7 +183,7 @@ }, { "description": "part. occupancies: -5 Bloechl -4-tet -1-fermi 0-gaus >0 MP. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_ISMEAR", + "name": "x_vasp_incar_ismear", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -191,7 +191,7 @@ }, { "description": "spin polarized calculation (2-yes 1-no). Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_ISPIN", + "name": "x_vasp_incar_ispin", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -199,7 +199,7 @@ }, { "description": "ISTART startjob: 0-new 1-cont 2-samecut. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_ISTART", + "name": "x_vasp_incar_istart", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -207,7 +207,7 @@ }, { "description": "symmetry: 0-nonsym 1-usesym. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_ISYM", + "name": "x_vasp_incar_isym", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -215,7 +215,7 @@ }, { "description": "prediction of wf.: 0-non 1-charg 2-wave 3-comb. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_IWAVPR", + "name": "x_vasp_incar_iwavpr", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -223,7 +223,7 @@ }, { "description": "outer block. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_KBLOCK", + "name": "x_vasp_incar_kblock", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -231,7 +231,7 @@ }, { "description": "overlap communcation with calculations. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LASYNC", + "name": "x_vasp_incar_lasync", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -239,7 +239,7 @@ }, { "description": "create CHGCAR. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LCHARG", + "name": "x_vasp_incar_lcharg", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -247,7 +247,7 @@ }, { "description": "Harris-correction to forces. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LCORR", + "name": "x_vasp_incar_lcorr", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -255,7 +255,7 @@ }, { "description": "Switches on the L(S)DA+U approach. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LDAU", + "name": "x_vasp_incar_ldau", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -263,7 +263,7 @@ }, { "description": "create ELFCAR. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LELF", + "name": "x_vasp_incar_lelf", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -271,7 +271,7 @@ }, { "description": "create PROOUT. Value stored in incar.", "dtypeStr": "C", - "name": "x_vasp_incar_LORBIT", + "name": "x_vasp_incar_lorbit", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -279,7 +279,7 @@ }, { "description": "if data distribution in real space is done plane wise. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LPLANE", + "name": "x_vasp_incar_lplane", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -287,7 +287,7 @@ }, { "description": "non-local projectors in real space. Value stored in incar.", "dtypeStr": "C", - "name": "x_vasp_incar_LREAL", + "name": "x_vasp_incar_lreal", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -295,7 +295,7 @@ }, { "description": "switch off scaLAPACK. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LSCALAPACK", + "name": "x_vasp_incar_lscalapack", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -303,7 +303,7 @@ }, { "description": "switch off LU decomposition. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LSCALU", + "name": "x_vasp_incar_lscalu", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -311,7 +311,7 @@ }, { "description": "Determines whether the total local potential (file LOCPOT ) contains the entire local potential (ionic plus Hartree plus exchange correlation) or the electrostatic contributions only (ionic plus Hartree). Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LVHAR", + "name": "x_vasp_incar_lvhar", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -319,7 +319,7 @@ }, { "description": "create LOCPOT. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LVTOT", + "name": "x_vasp_incar_lvtot", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -327,7 +327,7 @@ }, { "description": "create WAVECAR. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_LWAVE", + "name": "x_vasp_incar_lwave", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -335,7 +335,7 @@ }, { "description": "initial magnetic moments. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_MAGMOM", + "name": "x_vasp_incar_magmom", "shape": [ "numer_of_magmom" ], @@ -345,7 +345,7 @@ }, { "description": "Number of bands included in the calculation. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NBANDS", + "name": "x_vasp_incar_nbands", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -353,7 +353,7 @@ }, { "description": "Blocking for some BLAS calls. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NBLK", + "name": "x_vasp_incar_nblk", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -361,7 +361,7 @@ }, { "description": "inner block. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NBLOCK", + "name": "x_vasp_incar_nblock", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -369,7 +369,7 @@ }, { "description": "total number of electrons. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_NELECT", + "name": "x_vasp_incar_nelect", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -377,7 +377,7 @@ }, { "description": "number of non self consistent electronic steps. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NELMDL", + "name": "x_vasp_incar_nelmdl", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -385,7 +385,7 @@ }, { "description": "min nr. of electronic steps. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NELMIN", + "name": "x_vasp_incar_nelmin", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -393,7 +393,7 @@ }, { "description": "max nr. of electronic steps. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NELM", + "name": "x_vasp_incar_nelm", "repeats": true, "shape": [], "superNames": [ @@ -402,7 +402,7 @@ }, { "description": "Number of points of the FFT mesh for the charges along the first lattice vector. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NGXF", + "name": "x_vasp_incar_ngxf", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -410,7 +410,7 @@ }, { "description": "Number of points of the FFT mesh for the orbitals along the first lattice vector. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NGX", + "name": "x_vasp_incar_ngx", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -418,7 +418,7 @@ }, { "description": "Number of points of the FFT mesh for the charges along the second lattice vector. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NGYF", + "name": "x_vasp_incar_ngyf", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -426,7 +426,7 @@ }, { "description": "Number of points of the FFT mesh for the orbitals along the second lattice vector. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NGY", + "name": "x_vasp_incar_ngy", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -434,7 +434,7 @@ }, { "description": "Number of points of the FFT mesh for the charges along the third lattice vector. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NGZF", + "name": "x_vasp_incar_ngzf", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -442,7 +442,7 @@ }, { "description": "Number of points of the FFT mesh for the orbitals along the third lattice vector. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NGZ", + "name": "x_vasp_incar_ngz", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -450,7 +450,7 @@ }, { "description": "number of slots in pair correlation function. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NPACO", + "name": "x_vasp_incar_npaco", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -458,7 +458,7 @@ }, { "description": "parallelization over bands. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NPAR", + "name": "x_vasp_incar_npar", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -466,7 +466,7 @@ }, { "description": "number of bands are optimized at the same time with RMM-DIIS (IALGO=48). Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NSIM", + "name": "x_vasp_incar_nsim", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -474,7 +474,7 @@ }, { "description": "number of steps for ionic upd. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NSW", + "name": "x_vasp_incar_nsw", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -482,7 +482,7 @@ }, { "description": "fix spin moment to specified value. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NUPDOWN", + "name": "x_vasp_incar_nupdown", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -490,7 +490,7 @@ }, { "description": "verbosity (how much information is written by vasp). Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_NWRITE", + "name": "x_vasp_incar_nwrite", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -505,7 +505,7 @@ }, { "description": "mass of ions in am. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_POMASS", + "name": "x_vasp_incar_pomass", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -513,7 +513,7 @@ }, { "description": "time-step for ion-motion (fs). Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_POTIM", + "name": "x_vasp_incar_potim", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -521,7 +521,7 @@ }, { "description": "precision: medium, high or low, normal, accurate. Value stored in incar.", "dtypeStr": "C", - "name": "x_vasp_incar_PREC", + "name": "x_vasp_incar_prec", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -529,7 +529,7 @@ }, { "description": "determines how precise the projectors are represented in real space. Value stored in incar.", "dtypeStr": "b", - "name": "x_vasp_incar_ROPT", + "name": "x_vasp_incar_ropt", "shape": [ "number_of_atom_types" ], @@ -539,7 +539,7 @@ }, { "description": "Wigner-Seitz radius for each atom type. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_RWIGS", + "name": "x_vasp_incar_rwigs", "shape": [ "numer_of_atom_types" ], @@ -549,7 +549,7 @@ }, { "description": "broadening in eV -4-tet -1-fermi 0-gaus. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_SIGMA", + "name": "x_vasp_incar_sigma", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -557,7 +557,7 @@ }, { "description": "Nose mass-parameter (am). Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_SMASS", + "name": "x_vasp_incar_smass", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -565,7 +565,7 @@ }, { "description": "precision in symmetry routines. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_SYMPREC", + "name": "x_vasp_incar_symprec", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -573,7 +573,7 @@ }, { "description": "Name for the system (user given denomination). Value stored in incar.", "dtypeStr": "C", - "name": "x_vasp_incar_SYSTEM", + "name": "x_vasp_incar_system", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -581,7 +581,7 @@ }, { "description": "temperature at the start of the run. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_TEBEG", + "name": "x_vasp_incar_tebeg", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -589,7 +589,7 @@ }, { "description": "temperature at the end of the run. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_TEEND", + "name": "x_vasp_incar_teend", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -597,7 +597,7 @@ }, { "description": "trial time step size during steepest descent phase. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_TIME", + "name": "x_vasp_incar_time", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -605,7 +605,7 @@ }, { "description": "use Vosko, Wilk, Nusair interpolation. Value stored in incar.", "dtypeStr": "i", - "name": "x_vasp_incar_VOSKOWN", + "name": "x_vasp_incar_voskown", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -613,7 +613,7 @@ }, { "description": "fine tuning of diagonalization accuracy (eigenvalues within this thrshold are considered occupied). Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_WEIMIN", + "name": "x_vasp_incar_weimin", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -621,7 +621,7 @@ }, { "description": "ionic valence. Value stored in incar.", "dtypeStr": "f", - "name": "x_vasp_incar_ZVAL", + "name": "x_vasp_incar_zval", "shape": [], "superNames": [ "x_vasp_incar_param" @@ -629,594 +629,594 @@ }, { "description": "algorithm: Normal (Davidson) | Fast | Very_Fast (RMM-DIIS) | Conjugate | All | Damped | Subrot | Eigenval | None | Nothing | Exact | Diag. Value prinded out after evaluating the input.", "dtypeStr": "C", - "name": "x_vasp_incarOut_ALGO", + "name": "x_vasp_incarout_algo", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "mixing amount. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_AMIX", + "name": "x_vasp_incarout_amix", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "maximum distance for pair correlation function. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_APACO", + "name": "x_vasp_incarout_apaco", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "tags for mixing. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_BMIX", + "name": "x_vasp_incarout_bmix", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "relative energy change error. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_DEPER", + "name": "x_vasp_incarout_deper", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "center of cell for dipol. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_DIPOL", + "name": "x_vasp_incarout_dipol", "shape": [ 3 ], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "fine tuning of diagonalization accuracy (EDIFF/N-BANDS/4). Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_EBREAK", + "name": "x_vasp_incarout_ebreak", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "stopping-criterion for ionic upd. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_EDIFFG", + "name": "x_vasp_incarout_ediffg", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "stopping-criterion for electronic upd. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_EDIFF", + "name": "x_vasp_incarout_ediff", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "EMAX energy-range for DOSCAR file. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_EMIN", + "name": "x_vasp_incarout_emin", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "energy cutoff in eV. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_ENCUT", + "name": "x_vasp_incarout_encut", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Maximum cutoff (normally specified only in POTCAR). Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_ENMAX", + "name": "x_vasp_incarout_enmax", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "xc-type: 91 Perdew -Wang 91, PE Perdew-Burke-Ernzerhof, RP revised Perdew-Burke-Ernzerhof, AM AM05 (Ref. [49,50], VASP tests see Ref. [51]), PS Perdew-Burke-Ernzerhof revised for solids (PBEsol, see Ref. [52]). Value prinded out after evaluating the input.", "dtypeStr": "C", - "name": "x_vasp_incarOut_GGA", + "name": "x_vasp_incarout_gga", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "algorithm: use only 8 (CG) or 48 (RMM DIIS). Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_IALGO", + "name": "x_vasp_incarout_ialgo", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "ionic relaxation: 0-MD 1-quasi-New 2-CG. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_IBRION", + "name": "x_vasp_incarout_ibrion", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "charge: 1-file 2-atom 10-const. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_ICHARG", + "name": "x_vasp_incarout_icharg", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "initial electr wf. : 0-lowe 1-rand. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_INIWAV", + "name": "x_vasp_incarout_iniwav", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "calculate stress and what to relax. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_ISIF", + "name": "x_vasp_incarout_isif", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "part. occupancies: -5 Bloechl -4-tet -1-fermi 0-gaus >0 MP. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_ISMEAR", + "name": "x_vasp_incarout_ismear", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "spin polarized calculation (2-yes 1-no). Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_ISPIN", + "name": "x_vasp_incarout_ispin", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "ISTART startjob: 0-new 1-cont 2-samecut. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_ISTART", + "name": "x_vasp_incarout_istart", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "symmetry: 0-nonsym 1-usesym. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_ISYM", + "name": "x_vasp_incarout_isym", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "prediction of wf.: 0-non 1-charg 2-wave 3-comb. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_IWAVPR", + "name": "x_vasp_incarout_iwavpr", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "outer block. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_KBLOCK", + "name": "x_vasp_incarout_kblock", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "overlap communcation with calculations. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LASYNC", + "name": "x_vasp_incarout_lasync", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "create CHGCAR. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LCHARG", + "name": "x_vasp_incarout_lcharg", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Harris-correction to forces. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LCORR", + "name": "x_vasp_incarout_lcorr", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Switches on the L(S)DA+U approach. Value printed out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LDAU", + "name": "x_vasp_incarout_ldau", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "create ELFCAR. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LELF", + "name": "x_vasp_incarout_lelf", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "create PROOUT. Value prinded out after evaluating the input.", "dtypeStr": "C", - "name": "x_vasp_incarOut_LORBIT", + "name": "x_vasp_incarout_lorbit", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "if data distribution in real space is done plane wise. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LPLANE", + "name": "x_vasp_incarout_lplane", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "non-local projectors in real space. Value prinded out after evaluating the input.", "dtypeStr": "C", - "name": "x_vasp_incarOut_LREAL", + "name": "x_vasp_incarout_lreal", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "switch off scaLAPACK. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LSCALAPACK", + "name": "x_vasp_incarout_lscalapack", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "switch off LU decomposition. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LSCALU", + "name": "x_vasp_incarout_lscalu", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Determines whether the total local potential (file LOCPOT ) contains the entire local potential (ionic plus Hartree plus exchange correlation) or the electrostatic contributions only (ionic plus Hartree). Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LVHAR", + "name": "x_vasp_incarout_lvhar", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "create LOCPOT. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LVTOT", + "name": "x_vasp_incarout_lvtot", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "create WAVECAR. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_LWAVE", + "name": "x_vasp_incarout_lwave", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "initial magnetic moments. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_MAGMOM", + "name": "x_vasp_incarout_magmom", "shape": [ "numer_of_magmom" ], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Number of bands included in the calculation. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NBANDS", + "name": "x_vasp_incarout_nbands", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Blocking for some BLAS calls. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NBLK", + "name": "x_vasp_incarout_nblk", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "inner block. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NBLOCK", + "name": "x_vasp_incarout_nblock", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "total number of electrons. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_NELECT", + "name": "x_vasp_incarout_nelect", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "number of non self consistent electronic steps. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NELMDL", + "name": "x_vasp_incarout_nelmdl", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "min nr. of electronic steps. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NELMIN", + "name": "x_vasp_incarout_nelmin", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "max nr. of electronic steps. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NELM", + "name": "x_vasp_incarout_nelm", "repeats": true, "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Number of points of the FFT mesh for the charges along the first lattice vector. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NGXF", + "name": "x_vasp_incarout_ngxf", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Number of points of the FFT mesh for the orbitals along the first lattice vector. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NGX", + "name": "x_vasp_incarout_ngx", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Number of points of the FFT mesh for the charges along the second lattice vector. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NGYF", + "name": "x_vasp_incarout_ngyf", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Number of points of the FFT mesh for the orbitals along the second lattice vector. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NGY", + "name": "x_vasp_incarout_ngy", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Number of points of the FFT mesh for the charges along the third lattice vector. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NGZF", + "name": "x_vasp_incarout_ngzf", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Number of points of the FFT mesh for the orbitals along the third lattice vector. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NGZ", + "name": "x_vasp_incarout_ngz", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "number of slots in pair correlation function. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NPACO", + "name": "x_vasp_incarout_npaco", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "parallelization over bands. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NPAR", + "name": "x_vasp_incarout_npar", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "number of bands are optimized at the same time with RMM-DIIS (IALGO=48). Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NSIM", + "name": "x_vasp_incarout_nsim", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "number of steps for ionic upd. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NSW", + "name": "x_vasp_incarout_nsw", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "fix spin moment to specified value. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NUPDOWN", + "name": "x_vasp_incarout_nupdown", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "verbosity (how much information is written by vasp). Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_NWRITE", + "name": "x_vasp_incarout_nwrite", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Incar parameters. Value prinded out after evaluating the input.", "kindStr": "type_abstract_document_content", - "name": "x_vasp_incarOut_param", + "name": "x_vasp_incarout_param", "superNames": [ "section_method" ] }, { "description": "mass of ions in am. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_POMASS", + "name": "x_vasp_incarout_pomass", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "time-step for ion-motion (fs). Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_POTIM", + "name": "x_vasp_incarout_potim", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "precision: medium, high or low, normal, accurate. Value prinded out after evaluating the input.", "dtypeStr": "C", - "name": "x_vasp_incarOut_PREC", + "name": "x_vasp_incarout_prec", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "determines how precise the projectors are represented in real space. Value prinded out after evaluating the input.", "dtypeStr": "b", - "name": "x_vasp_incarOut_ROPT", + "name": "x_vasp_incarout_ropt", "shape": [ "number_of_atom_types" ], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Wigner-Seitz radius for each atom type. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_RWIGS", + "name": "x_vasp_incarout_rwigs", "shape": [ "numer_of_atom_types" ], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "broadening in eV -4-tet -1-fermi 0-gaus. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_SIGMA", + "name": "x_vasp_incarout_sigma", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Nose mass-parameter (am). Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_SMASS", + "name": "x_vasp_incarout_smass", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "precision in symmetry routines. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_SYMPREC", + "name": "x_vasp_incarout_symprec", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "Name for the system (user given denomination). Value prinded out after evaluating the input.", "dtypeStr": "C", - "name": "x_vasp_incarOut_SYSTEM", + "name": "x_vasp_incarout_system", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "temperature at the start of the run. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_TEBEG", + "name": "x_vasp_incarout_tebeg", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "temperature at the end of the run. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_TEEND", + "name": "x_vasp_incarout_teend", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "trial time step size during steepest descent phase. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_TIME", + "name": "x_vasp_incarout_time", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "use Vosko, Wilk, Nusair interpolation. Value prinded out after evaluating the input.", "dtypeStr": "i", - "name": "x_vasp_incarOut_VOSKOWN", + "name": "x_vasp_incarout_voskown", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "fine tuning of diagonalization accuracy (eigenvalues within this thrshold are considered occupied). Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_WEIMIN", + "name": "x_vasp_incarout_weimin", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "ionic valence. Value prinded out after evaluating the input.", "dtypeStr": "f", - "name": "x_vasp_incarOut_ZVAL", + "name": "x_vasp_incarout_zval", "shape": [], "superNames": [ - "x_vasp_incarOut_param" + "x_vasp_incarout_param" ] }, { "description": "k points generation method", diff --git a/meta_info/nomad_meta_info/wien2k.nomadmetainfo.json b/meta_info/nomad_meta_info/wien2k.nomadmetainfo.json index ce04fa9..ee2c160 100644 --- a/meta_info/nomad_meta_info/wien2k.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/wien2k.nomadmetainfo.json @@ -46,7 +46,7 @@ },{ "description": "number of radial mesh points", "dtypeStr": "i", - "name": "x_wien2k_NPT", + "name": "x_wien2k_npt", "repeats": true, "shape": [], "superNames": [ @@ -55,7 +55,7 @@ },{ "description": "atomic sphere radius (muffin-tin radius)", "dtypeStr": "f", - "name": "x_wien2k_RMT", + "name": "x_wien2k_rmt", "repeats": true, "shape": [], "superNames": [ @@ -64,7 +64,7 @@ },{ "description": "first radial mesh point", "dtypeStr": "f", - "name": "x_wien2k_R0", + "name": "x_wien2k_r0", "repeats": true, "shape": [], "superNames": [ @@ -73,7 +73,7 @@ },{ "description": "atomic number Z", "dtypeStr": "f", - "name": "x_wien2k_atomic_number_Z", + "name": "x_wien2k_atomic_number_z", "repeats": true, "shape": [], "superNames": [ @@ -108,12 +108,12 @@ "name": "x_wien2k_indxc", "shape": [], "superNames": [ - "x_wien2k_section_XC" + "x_wien2k_section_xc" ] }, { "description": "exchange-correlation potential, in in0", "kindStr": "type_section", - "name": "x_wien2k_section_XC", + "name": "x_wien2k_section_xc", "superNames": [ "section_method" ] @@ -281,7 +281,7 @@ }, { "description": "user given name for this system given in the struct file", "dtypeStr": "C", - "name": "x_wien2k_system_nameIn", + "name": "x_wien2k_system_namein", "shape": [], "superNames": [ "section_system" @@ -448,7 +448,7 @@ }, { "description": "energy gap in eV", "dtypeStr": "f", - "name": "x_wien2k_ene_gap_eV", + "name": "x_wien2k_ene_gap_ev", "shape": [], "superNames": [ "section_scf_iteration" @@ -473,7 +473,7 @@ }, { "description": "LOs", "dtypeStr": "i", - "name": "x_wien2k_LOs", + "name": "x_wien2k_los", "shape": [], "superNames": [ "section_scf_iteration" diff --git a/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_j.meta_info_entry.json b/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_j.meta_info_entry.json index 3d868b0..af76092 100644 --- a/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_j.meta_info_entry.json +++ b/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_j.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"dft_plus_u_orbital_J", + "meta_name":"dft_plus_u_orbital_j", "meta_type":"type-value", "meta_description":[ "DFT+U-orbital setting: value J (exchange ", diff --git a/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_u.meta_info_entry.json b/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_u.meta_info_entry.json index 6a7603a..ddd1af5 100644 --- a/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_u.meta_info_entry.json +++ b/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_u.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"dft_plus_u_orbital_U", + "meta_name":"dft_plus_u_orbital_u", "meta_type":"type-value", "meta_description":[ "DFT+U-orbital setting: value U (on-site Coulomb ", diff --git a/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_u_effective.meta_info_entry.json b/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_u_effective.meta_info_entry.json index 623efd4..0a45eac 100644 --- a/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_u_effective.meta_info_entry.json +++ b/meta_info_exploded/common.meta_dictionary/dft_plus_u_orbital_u_effective.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"dft_plus_u_orbital_U_effective", + "meta_name":"dft_plus_u_orbital_u_effective", "meta_type":"type-value", "meta_description":[ "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses ", diff --git a/meta_info_exploded/common.meta_dictionary/energy_c_mgga.meta_info_entry.json b/meta_info_exploded/common.meta_dictionary/energy_c_mgga.meta_info_entry.json index 2fcc06c..87efa18 100644 --- a/meta_info_exploded/common.meta_dictionary/energy_c_mgga.meta_info_entry.json +++ b/meta_info_exploded/common.meta_dictionary/energy_c_mgga.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"energy_C_mGGA", + "meta_name":"energy_c_mgga", "meta_type":"type-value", "meta_description":[ "Component of the correlation (C) energy at the GGA (or MetaGGA) level using the ", @@ -7,7 +7,7 @@ "not scaled due to exact-exchange mixing)."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "energy_type_C"], + "energy_type_c"], "meta_data_type":"float", "meta_units":"J" } diff --git a/meta_info_exploded/common.meta_dictionary/energy_x_mgga.meta_info_entry.json b/meta_info_exploded/common.meta_dictionary/energy_x_mgga.meta_info_entry.json index 1014fc6..88634c7 100644 --- a/meta_info_exploded/common.meta_dictionary/energy_x_mgga.meta_info_entry.json +++ b/meta_info_exploded/common.meta_dictionary/energy_x_mgga.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"energy_X_mGGA", + "meta_name":"energy_x_mgga", "meta_type":"type-value", "meta_description":[ "Component of the exchange (X) energy at the GGA (or MetaGGA) level using the ", @@ -7,7 +7,7 @@ "not scaled due to exact-exchange mixing)."], "meta_parent_section":"section_single_configuration_calculation", "meta_abstract_types":[ - "energy_type_X"], + "energy_type_x"], "meta_data_type":"float", "meta_units":"J" } diff --git a/meta_info_exploded/common.meta_dictionary/energy_x_mgga_scaled.meta_info_entry.json b/meta_info_exploded/common.meta_dictionary/energy_x_mgga_scaled.meta_info_entry.json index 092ed13..8483cb1 100644 --- a/meta_info_exploded/common.meta_dictionary/energy_x_mgga_scaled.meta_info_entry.json +++ b/meta_info_exploded/common.meta_dictionary/energy_x_mgga_scaled.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"energy_X_mGGA_scaled", + "meta_name":"energy_x_mgga_scaled", "meta_type":"type-value", "meta_description":[ "Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the ", diff --git a/meta_info_exploded/common.meta_dictionary/gw_screened_coulomb.meta_info_entry.json b/meta_info_exploded/common.meta_dictionary/gw_screened_coulomb.meta_info_entry.json index 43075b6..6aed146 100644 --- a/meta_info_exploded/common.meta_dictionary/gw_screened_coulomb.meta_info_entry.json +++ b/meta_info_exploded/common.meta_dictionary/gw_screened_coulomb.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"gw_screened_Coulomb", + "meta_name":"gw_screened_coulomb", "meta_type":"type-value", "meta_description":[ "Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - ", diff --git a/meta_info_exploded/common.meta_dictionary/gw_starting_point.meta_info_entry.json b/meta_info_exploded/common.meta_dictionary/gw_starting_point.meta_info_entry.json index bf223c8..7d024f1 100644 --- a/meta_info_exploded/common.meta_dictionary/gw_starting_point.meta_info_entry.json +++ b/meta_info_exploded/common.meta_dictionary/gw_starting_point.meta_info_entry.json @@ -3,7 +3,7 @@ "meta_type":"type-value", "meta_description":[ "Exchange-correlation functional of the ground-state calculation. See ", - "XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wiki", + "xc_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wiki", "s/metainfo/XC-functional"], "meta_parent_section":"section_method", "meta_data_type":"string" diff --git a/meta_info_exploded/common.meta_dictionary/soap_angular_basis_l.meta_info_entry.json b/meta_info_exploded/common.meta_dictionary/soap_angular_basis_l.meta_info_entry.json index a940b0f..715a169 100644 --- a/meta_info_exploded/common.meta_dictionary/soap_angular_basis_l.meta_info_entry.json +++ b/meta_info_exploded/common.meta_dictionary/soap_angular_basis_l.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"soap_angular_basis_L", + "meta_name":"soap_angular_basis_l", "meta_type":"type-value", "meta_description":"angular basis L", "meta_parent_section":"section_soap", diff --git a/meta_info_exploded/public.meta_dictionary/atom_forces_t0.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/atom_forces_t0.meta_info_entry.json index acd8f02..2a0ce59 100644 --- a/meta_info_exploded/public.meta_dictionary/atom_forces_t0.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/atom_forces_t0.meta_info_entry.json @@ -1,8 +1,8 @@ { - "meta_name":"atom_forces_T0", + "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 ", diff --git a/meta_info_exploded/public.meta_dictionary/atom_forces_t0_raw.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/atom_forces_t0_raw.meta_info_entry.json index 7ec4a52..d9d40aa 100644 --- a/meta_info_exploded/public.meta_dictionary/atom_forces_t0_raw.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/atom_forces_t0_raw.meta_info_entry.json @@ -1,15 +1,15 @@ { - "meta_name":"atom_forces_T0_raw", + "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"], diff --git a/meta_info_exploded/public.meta_dictionary/basis_set.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/basis_set.meta_info_entry.json index af7e292..dcdf28a 100644 --- a/meta_info_exploded/public.meta_dictionary/basis_set.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/basis_set.meta_info_entry.json @@ -3,7 +3,7 @@ "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", diff --git a/meta_info_exploded/public.meta_dictionary/calculation_method_current.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/calculation_method_current.meta_info_entry.json index 8c385be..cccc8ef 100644 --- a/meta_info_exploded/public.meta_dictionary/calculation_method_current.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/calculation_method_current.meta_info_entry.json @@ -6,7 +6,7 @@ "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."], diff --git a/meta_info_exploded/public.meta_dictionary/electronic_kinetic_energy.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/electronic_kinetic_energy.meta_info_entry.json index 5e2cc88..de348e8 100644 --- a/meta_info_exploded/public.meta_dictionary/electronic_kinetic_energy.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/electronic_kinetic_energy.meta_info_entry.json @@ -3,7 +3,7 @@ "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"], diff --git a/meta_info_exploded/public.meta_dictionary/electronic_kinetic_energy_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/electronic_kinetic_energy_scf_iteration.meta_info_entry.json index ce78d53..bec79f3 100644 --- a/meta_info_exploded/public.meta_dictionary/electronic_kinetic_energy_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/electronic_kinetic_energy_scf_iteration.meta_info_entry.json @@ -2,7 +2,7 @@ "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":[ diff --git a/meta_info_exploded/public.meta_dictionary/electronic_structure_method.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/electronic_structure_method.meta_info_entry.json index 474eb54..a259fee 100644 --- a/meta_info_exploded/public.meta_dictionary/electronic_structure_method.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/electronic_structure_method.meta_info_entry.json @@ -10,6 +10,6 @@ "electronic-structure-method)."], "meta_parent_section":"section_method", "meta_abstract_types":[ - "settings_XC"], + "settings_xc"], "meta_data_type":"string" } diff --git a/meta_info_exploded/public.meta_dictionary/energy_c.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_c.meta_info_entry.json index d10b002..d1548d6 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_c.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_c.meta_info_entry.json @@ -1,12 +1,12 @@ { - "meta_name":"energy_C", + "meta_name":"energy_c", "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" } diff --git a/meta_info_exploded/public.meta_dictionary/energy_correction_entropy.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_correction_entropy.meta_info_entry.json index 1af523e..6080ccf 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_correction_entropy.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_correction_entropy.meta_info_entry.json @@ -5,7 +5,7 @@ "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"], diff --git a/meta_info_exploded/public.meta_dictionary/energy_correction_entropy_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_correction_entropy_scf_iteration.meta_info_entry.json index d92565d..d9cf423 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_correction_entropy_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_correction_entropy_scf_iteration.meta_info_entry.json @@ -6,7 +6,7 @@ "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_correction_hartree.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_correction_hartree.meta_info_entry.json index e131751..c2d76fc 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_correction_hartree.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_correction_hartree.meta_info_entry.json @@ -5,7 +5,7 @@ "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"], diff --git a/meta_info_exploded/public.meta_dictionary/energy_correction_hartree_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_correction_hartree_scf_iteration.meta_info_entry.json index 8e151cb..f99a34c 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_correction_hartree_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_correction_hartree_scf_iteration.meta_info_entry.json @@ -5,7 +5,7 @@ "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_free.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_free.meta_info_entry.json index d26bc16..5fbfd0a 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_free.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_free.meta_info_entry.json @@ -4,7 +4,7 @@ "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"], diff --git a/meta_info_exploded/public.meta_dictionary/energy_free_per_atom.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_free_per_atom.meta_info_entry.json index 7f605f5..5a7739b 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_free_per_atom.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_free_per_atom.meta_info_entry.json @@ -4,7 +4,7 @@ "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_free_per_atom_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_free_per_atom_scf_iteration.meta_info_entry.json index eac6b7c..518f4ba 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_free_per_atom_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_free_per_atom_scf_iteration.meta_info_entry.json @@ -3,7 +3,7 @@ "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":[ diff --git a/meta_info_exploded/public.meta_dictionary/energy_free_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_free_scf_iteration.meta_info_entry.json index 8edcfb5..1c46982 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_free_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_free_scf_iteration.meta_info_entry.json @@ -3,7 +3,7 @@ "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":[ diff --git a/meta_info_exploded/public.meta_dictionary/energy_hartree_error.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_hartree_error.meta_info_entry.json index 3bf59b1..28d5bd1 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_hartree_error.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_hartree_error.meta_info_entry.json @@ -3,7 +3,7 @@ "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_hartree_error_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_hartree_error_scf_iteration.meta_info_entry.json index 23c5900..93c843b 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_hartree_error_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_hartree_error_scf_iteration.meta_info_entry.json @@ -4,7 +4,7 @@ "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_hartree_fock_x.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_hartree_fock_x.meta_info_entry.json index 0b243ae..a018e76 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_hartree_fock_x.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_hartree_fock_x.meta_info_entry.json @@ -1,12 +1,12 @@ { - "meta_name":"energy_hartree_fock_X", + "meta_name":"energy_hartree_fock_x", "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" } diff --git a/meta_info_exploded/public.meta_dictionary/energy_hartree_fock_x_scaled.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_hartree_fock_x_scaled.meta_info_entry.json index 6bfb30a..2193833 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_hartree_fock_x_scaled.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_hartree_fock_x_scaled.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"energy_hartree_fock_X_scaled", + "meta_name":"energy_hartree_fock_x_scaled", "meta_type":"type-value", "meta_description":[ "Scaled exact-exchange energy that depends on the mixing parameter of the ", @@ -7,7 +7,7 @@ "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"], diff --git a/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues.meta_info_entry.json index d3fed14..a185a6e 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues.meta_info_entry.json @@ -3,7 +3,7 @@ "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"], diff --git a/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_per_atom.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_per_atom.meta_info_entry.json index 79793ae..648f562 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_per_atom.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_per_atom.meta_info_entry.json @@ -4,7 +4,7 @@ "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_per_atom_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_per_atom_scf_iteration.meta_info_entry.json index ba8f2e2..725c617 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_per_atom_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_per_atom_scf_iteration.meta_info_entry.json @@ -3,7 +3,7 @@ "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":[ diff --git a/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_scf_iteration.meta_info_entry.json index dd1a793..ef7df0b 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_sum_eigenvalues_scf_iteration.meta_info_entry.json @@ -2,7 +2,7 @@ "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":[ diff --git a/meta_info_exploded/public.meta_dictionary/energy_t0_per_atom.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_t0_per_atom.meta_info_entry.json index f6bb97e..1033a11 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_t0_per_atom.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_t0_per_atom.meta_info_entry.json @@ -1,9 +1,9 @@ { - "meta_name":"energy_T0_per_atom", + "meta_name":"energy_t0_per_atom", "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":[ diff --git a/meta_info_exploded/public.meta_dictionary/energy_total.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_total.meta_info_entry.json index 5bed851..c75c9f0 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_total.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_total.meta_info_entry.json @@ -2,7 +2,7 @@ "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_total_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_total_scf_iteration.meta_info_entry.json index 95a2c48..4d709fc 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_total_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_total_scf_iteration.meta_info_entry.json @@ -3,7 +3,7 @@ "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":[ diff --git a/meta_info_exploded/public.meta_dictionary/energy_total_t0.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_total_t0.meta_info_entry.json index 9f587a9..e9d5467 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_total_t0.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_total_t0.meta_info_entry.json @@ -1,9 +1,9 @@ { - "meta_name":"energy_total_T0", + "meta_name":"energy_total_t0", "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":[ diff --git a/meta_info_exploded/public.meta_dictionary/energy_total_t0_per_atom.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_total_t0_per_atom.meta_info_entry.json index 3190e23..e53ef9d 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_total_t0_per_atom.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_total_t0_per_atom.meta_info_entry.json @@ -1,8 +1,8 @@ { - "meta_name":"energy_total_T0_per_atom", + "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_total_t0_per_atom_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_total_t0_per_atom_scf_iteration.meta_info_entry.json index f357b34..2653b26 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_total_t0_per_atom_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_total_t0_per_atom_scf_iteration.meta_info_entry.json @@ -1,8 +1,8 @@ { - "meta_name":"energy_total_T0_per_atom_scf_iteration", + "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_total_t0_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_total_t0_scf_iteration.meta_info_entry.json index e14cfca..751ae09 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_total_t0_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_total_t0_scf_iteration.meta_info_entry.json @@ -1,9 +1,9 @@ { - "meta_name":"energy_total_T0_scf_iteration", + "meta_name":"energy_total_t0_scf_iteration", "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_type_c.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_type_c.meta_info_entry.json index abf0963..76e2dac 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_type_c.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_type_c.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"energy_type_C", + "meta_name":"energy_type_c", "meta_type":"type-abstract", "meta_description":[ "This metadata stores the correlation (C) ", diff --git a/meta_info_exploded/public.meta_dictionary/energy_type_van_der_waals.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_type_van_der_waals.meta_info_entry.json index 35f008a..d350a55 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_type_van_der_waals.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_type_van_der_waals.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"energy_type_van_der_Waals", + "meta_name":"energy_type_van_der_waals", "meta_type":"type-abstract", "meta_description":[ "This metadata stores the converged van der Waals ", diff --git a/meta_info_exploded/public.meta_dictionary/energy_type_x.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_type_x.meta_info_entry.json index 7f45d0f..d0de358 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_type_x.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_type_x.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"energy_type_X", + "meta_name":"energy_type_x", "meta_type":"type-abstract", "meta_description":"This metadata stores the exchange (X) energy.", "meta_abstract_types":[ diff --git a/meta_info_exploded/public.meta_dictionary/energy_type_xc.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_type_xc.meta_info_entry.json index 41b542a..7b2ee4d 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_type_xc.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_type_xc.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"energy_type_XC", + "meta_name":"energy_type_xc", "meta_type":"type-abstract", "meta_description":[ "This metadata stores the exchange-correlation (XC) ", diff --git a/meta_info_exploded/public.meta_dictionary/energy_van_der_waals.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_van_der_waals.meta_info_entry.json index d23eadd..73f2d65 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_van_der_waals.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_van_der_waals.meta_info_entry.json @@ -1,14 +1,14 @@ { - "meta_name":"energy_van_der_Waals", + "meta_name":"energy_van_der_waals", "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" } diff --git a/meta_info_exploded/public.meta_dictionary/energy_van_der_waals_kind.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_van_der_waals_kind.meta_info_entry.json index 230287e..a292508 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_van_der_waals_kind.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_van_der_waals_kind.meta_info_entry.json @@ -1,14 +1,14 @@ { - "meta_name":"energy_van_der_Waals_kind", + "meta_name":"energy_van_der_waals_kind", "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" } diff --git a/meta_info_exploded/public.meta_dictionary/energy_van_der_waals_value.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_van_der_waals_value.meta_info_entry.json index 17f87ac..997dd43 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_van_der_waals_value.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_van_der_waals_value.meta_info_entry.json @@ -1,17 +1,17 @@ { - "meta_name":"energy_van_der_Waals_value", + "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" } diff --git a/meta_info_exploded/public.meta_dictionary/energy_x.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_x.meta_info_entry.json index cfda567..28d3a4d 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_x.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_x.meta_info_entry.json @@ -1,12 +1,12 @@ { - "meta_name":"energy_X", + "meta_name":"energy_x", "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" } diff --git a/meta_info_exploded/public.meta_dictionary/energy_xc.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_xc.meta_info_entry.json index 8e3848c..98e8a08 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_xc.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_xc.meta_info_entry.json @@ -1,12 +1,12 @@ { - "meta_name":"energy_XC", + "meta_name":"energy_xc", "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" } diff --git a/meta_info_exploded/public.meta_dictionary/energy_xc_functional.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_xc_functional.meta_info_entry.json index 6a3b289..b6b0283 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_xc_functional.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_xc_functional.meta_info_entry.json @@ -1,12 +1,12 @@ { - "meta_name":"energy_XC_functional", + "meta_name":"energy_xc_functional", "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" } diff --git a/meta_info_exploded/public.meta_dictionary/energy_xc_potential.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_xc_potential.meta_info_entry.json index f6e00ea..0c21fdf 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_xc_potential.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_xc_potential.meta_info_entry.json @@ -1,9 +1,9 @@ { - "meta_name":"energy_XC_potential", + "meta_name":"energy_xc_potential", "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."], diff --git a/meta_info_exploded/public.meta_dictionary/energy_xc_potential_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_xc_potential_scf_iteration.meta_info_entry.json index dbfa533..a511cba 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_xc_potential_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_xc_potential_scf_iteration.meta_info_entry.json @@ -1,13 +1,13 @@ { - "meta_name":"energy_XC_potential_scf_iteration", + "meta_name":"energy_xc_potential_scf_iteration", "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", diff --git a/meta_info_exploded/public.meta_dictionary/energy_xc_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/energy_xc_scf_iteration.meta_info_entry.json index b89a7fa..c60325a 100644 --- a/meta_info_exploded/public.meta_dictionary/energy_xc_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/energy_xc_scf_iteration.meta_info_entry.json @@ -1,10 +1,10 @@ { - "meta_name":"energy_XC_scf_iteration", + "meta_name":"energy_xc_scf_iteration", "meta_type":"type-value", "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", diff --git a/meta_info_exploded/public.meta_dictionary/sc_matrix.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/sc_matrix.meta_info_entry.json index 096141c..bbf197a 100644 --- a/meta_info_exploded/public.meta_dictionary/sc_matrix.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/sc_matrix.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"SC_matrix", + "meta_name":"sc_matrix", "meta_type":"type-value", "meta_description":[ "Specifies the matrix that transforms the unit-cell into the super-cell in which ", diff --git a/meta_info_exploded/public.meta_dictionary/section_energy_van_der_waals.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/section_energy_van_der_waals.meta_info_entry.json index dd98ef1..d76b548 100644 --- a/meta_info_exploded/public.meta_dictionary/section_energy_van_der_waals.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/section_energy_van_der_waals.meta_info_entry.json @@ -1,14 +1,14 @@ { - "meta_name":"section_energy_van_der_Waals", + "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":[] diff --git a/meta_info_exploded/public.meta_dictionary/section_xc_functionals.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/section_xc_functionals.meta_info_entry.json index 494880a..64844c2 100644 --- a/meta_info_exploded/public.meta_dictionary/section_xc_functionals.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/section_xc_functionals.meta_info_entry.json @@ -1,13 +1,13 @@ { - "meta_name":"section_XC_functionals", + "meta_name":"section_xc_functionals", "meta_type":"type-section", "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"], + "settings_xc_functional"], "meta_repeats":true, "meta_context_identifier":[] } diff --git a/meta_info_exploded/public.meta_dictionary/settings_gw.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/settings_gw.meta_info_entry.json index f5b30dc..a89053a 100644 --- a/meta_info_exploded/public.meta_dictionary/settings_gw.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/settings_gw.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"settings_GW", + "meta_name":"settings_gw", "meta_type":"type-abstract", "meta_description":[ "Contains parameters for the GW-method in the post Hartree-Fock step, that ", diff --git a/meta_info_exploded/public.meta_dictionary/settings_mcscf.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/settings_mcscf.meta_info_entry.json index 1dcee7b..42e01db 100644 --- a/meta_info_exploded/public.meta_dictionary/settings_mcscf.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/settings_mcscf.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"settings_MCSCF", + "meta_name":"settings_mcscf", "meta_type":"type-abstract", "meta_description":[ "Contains parameters for the multi-configurational self-consistent-field (MCSCF) ", diff --git a/meta_info_exploded/public.meta_dictionary/settings_monte_carlo.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/settings_monte_carlo.meta_info_entry.json index cc39dbe..11be6d2 100644 --- a/meta_info_exploded/public.meta_dictionary/settings_monte_carlo.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/settings_monte_carlo.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"settings_Monte_Carlo", + "meta_name":"settings_monte_carlo", "meta_type":"type-abstract", "meta_description":[ "Contains parameters that control the Monte-Carlo ", diff --git a/meta_info_exploded/public.meta_dictionary/settings_post_hartree_fock.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/settings_post_hartree_fock.meta_info_entry.json index 499a3f7..24fe83c 100644 --- a/meta_info_exploded/public.meta_dictionary/settings_post_hartree_fock.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/settings_post_hartree_fock.meta_info_entry.json @@ -5,5 +5,5 @@ "Contains parameters for the post Hartree-Fock ", "method."], "meta_abstract_types":[ - "settings_XC"] + "settings_xc"] } diff --git a/meta_info_exploded/public.meta_dictionary/settings_relativity.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/settings_relativity.meta_info_entry.json index a7aaf23..2552d49 100644 --- a/meta_info_exploded/public.meta_dictionary/settings_relativity.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/settings_relativity.meta_info_entry.json @@ -5,5 +5,5 @@ "Contains parameters and information connected with the relativistic treatment ", "used in the calculation."], "meta_abstract_types":[ - "settings_XC"] + "settings_xc"] } diff --git a/meta_info_exploded/public.meta_dictionary/settings_self_interaction_correction.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/settings_self_interaction_correction.meta_info_entry.json index 05cab56..11fb705 100644 --- a/meta_info_exploded/public.meta_dictionary/settings_self_interaction_correction.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/settings_self_interaction_correction.meta_info_entry.json @@ -5,5 +5,5 @@ "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"] } diff --git a/meta_info_exploded/public.meta_dictionary/settings_van_der_waals.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/settings_van_der_waals.meta_info_entry.json index 3abb05f..56eee6b 100644 --- a/meta_info_exploded/public.meta_dictionary/settings_van_der_waals.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/settings_van_der_waals.meta_info_entry.json @@ -1,10 +1,10 @@ { - "meta_name":"settings_van_der_Waals", + "meta_name":"settings_van_der_waals", "meta_type":"type-abstract", "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"] } diff --git a/meta_info_exploded/public.meta_dictionary/settings_xc.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/settings_xc.meta_info_entry.json index 7b31474..07028e6 100644 --- a/meta_info_exploded/public.meta_dictionary/settings_xc.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/settings_xc.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"settings_XC", + "meta_name":"settings_xc", "meta_type":"type-abstract", "meta_description":[ "Contains parameters connected with the definition of the exchange-correlation ", diff --git a/meta_info_exploded/public.meta_dictionary/settings_xc_functional.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/settings_xc_functional.meta_info_entry.json index d81d730..0110aaa 100644 --- a/meta_info_exploded/public.meta_dictionary/settings_xc_functional.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/settings_xc_functional.meta_info_entry.json @@ -1,10 +1,10 @@ { - "meta_name":"settings_XC_functional", + "meta_name":"settings_xc_functional", "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"] } diff --git a/meta_info_exploded/public.meta_dictionary/spin_s2.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/spin_s2.meta_info_entry.json index 6f08dcc..34d5b8d 100644 --- a/meta_info_exploded/public.meta_dictionary/spin_s2.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/spin_s2.meta_info_entry.json @@ -1,9 +1,9 @@ { - "meta_name":"spin_S2", + "meta_name":"spin_s2", "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" diff --git a/meta_info_exploded/public.meta_dictionary/spin_s2_scf_iteration.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/spin_s2_scf_iteration.meta_info_entry.json index 24599a5..8904f2c 100644 --- a/meta_info_exploded/public.meta_dictionary/spin_s2_scf_iteration.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/spin_s2_scf_iteration.meta_info_entry.json @@ -1,9 +1,9 @@ { - "meta_name":"spin_S2_scf_iteration", + "meta_name":"spin_s2_scf_iteration", "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", diff --git a/meta_info_exploded/public.meta_dictionary/spin_target_multiplicity.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/spin_target_multiplicity.meta_info_entry.json index 34e7241..ca86d6c 100644 --- a/meta_info_exploded/public.meta_dictionary/spin_target_multiplicity.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/spin_target_multiplicity.meta_info_entry.json @@ -4,7 +4,7 @@ "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" diff --git a/meta_info_exploded/public.meta_dictionary/thermodynamical_property_heat_capacity_c_v.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/thermodynamical_property_heat_capacity_c_v.meta_info_entry.json index 18ea4cc..546f72b 100644 --- a/meta_info_exploded/public.meta_dictionary/thermodynamical_property_heat_capacity_c_v.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/thermodynamical_property_heat_capacity_c_v.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"thermodynamical_property_heat_capacity_C_v", + "meta_name":"thermodynamical_property_heat_capacity_c_v", "meta_type":"type-value", "meta_description":[ "Stores the heat capacity per cell unit at constant ", diff --git a/meta_info_exploded/public.meta_dictionary/van_der_waals_method.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/van_der_waals_method.meta_info_entry.json index 7c9324c..42131da 100644 --- a/meta_info_exploded/public.meta_dictionary/van_der_waals_method.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/van_der_waals_method.meta_info_entry.json @@ -1,5 +1,5 @@ { - "meta_name":"van_der_Waals_method", + "meta_name":"van_der_waals_method", "meta_type":"type-value", "meta_description":[ "Describes the Van der Waals method. If skipped or an empty string is used, it ", @@ -25,10 +25,10 @@ "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" } diff --git a/meta_info_exploded/public.meta_dictionary/xc_functional.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/xc_functional.meta_info_entry.json index 45a67bc..76f7cba 100644 --- a/meta_info_exploded/public.meta_dictionary/xc_functional.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/xc_functional.meta_info_entry.json @@ -1,20 +1,20 @@ { - "meta_name":"XC_functional", + "meta_name":"xc_functional", "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_physical_parameter", - "settings_XC_functional", + "settings_xc_functional", "derived_quantity"], "meta_data_type":"string" } diff --git a/meta_info_exploded/public.meta_dictionary/xc_functional_name.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/xc_functional_name.meta_info_entry.json index 28c63aa..8e9a96b 100644 --- a/meta_info_exploded/public.meta_dictionary/xc_functional_name.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/xc_functional_name.meta_info_entry.json @@ -1,19 +1,19 @@ { - "meta_name":"XC_functional_name", + "meta_name":"xc_functional_name", "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_physical_parameter", - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"string" } diff --git a/meta_info_exploded/public.meta_dictionary/xc_functional_parameters.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/xc_functional_parameters.meta_info_entry.json index 4736a2c..15a5c2c 100644 --- a/meta_info_exploded/public.meta_dictionary/xc_functional_parameters.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/xc_functional_parameters.meta_info_entry.json @@ -1,9 +1,9 @@ { - "meta_name":"XC_functional_parameters", + "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) ", @@ -11,15 +11,15 @@ "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_physical_parameter", - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"json" } diff --git a/meta_info_exploded/public.meta_dictionary/xc_functional_weight.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/xc_functional_weight.meta_info_entry.json index 71a285f..628adc5 100644 --- a/meta_info_exploded/public.meta_dictionary/xc_functional_weight.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/xc_functional_weight.meta_info_entry.json @@ -1,21 +1,21 @@ { - "meta_name":"XC_functional_weight", + "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_physical_parameter", - "settings_XC_functional"], + "settings_xc_functional"], "meta_data_type":"float" } diff --git a/meta_info_exploded/public.meta_dictionary/xc_method.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/xc_method.meta_info_entry.json index 01c2565..f600eb5 100644 --- a/meta_info_exploded/public.meta_dictionary/xc_method.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/xc_method.meta_info_entry.json @@ -1,20 +1,20 @@ { - "meta_name":"XC_method", + "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" } diff --git a/meta_info_exploded/public.meta_dictionary/xc_method_current.meta_info_entry.json b/meta_info_exploded/public.meta_dictionary/xc_method_current.meta_info_entry.json index 1bcd492..33d4ad6 100644 --- a/meta_info_exploded/public.meta_dictionary/xc_method_current.meta_info_entry.json +++ b/meta_info_exploded/public.meta_dictionary/xc_method_current.meta_info_entry.json @@ -1,29 +1,29 @@ { - "meta_name":"XC_method_current", + "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" } -- GitLab