diff --git a/meta_info/meta_dictionary/atomic_data.meta_dictionary.json b/meta_info/meta_dictionary/atomic_data.meta_dictionary.json
index 97582ea63b6944f24a7c0e476f06efe178d0a2b4..97587168726bbe11870419c1885eb4373e7ded65 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 94854cfc4f5984faeaf3c0e84115ac317ec2f66d..9f30d4e3d0a25bc6b242c3944c8d1a318a6b6aa4 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 da9bf14f3c77b9f23485d01a4903d431b0f41f9f..9314e37bc3587784ee77b48b81bb675b6f9345bd 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 89051950d0e03d684424f799820380428dc026d2..844a0ab3baff0987d0c552df699365e877319ac8 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 4b60cfa5f1f5c3866bdfd01f217ec3b9d4fc2663..e73dd9495c670a146f44716955be26fdd2451f6c 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",
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"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",
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index 9d810a3198194f0eb501c613313c6e5ea7c94d91..91f752b42fab54c0b62b0c9e642738d6bcbcca84 100644
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+++ b/meta_info/meta_dictionary/dftb_plus.meta_dictionary.json
@@ -33,42 +33,42 @@
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"meta_data_type":"float"
},{
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+ "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",
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"meta_description":"-",
"meta_parent_section":"section_system",
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index 38bf6cabf44e56d9581414b89f7598ef40c2926d..4c66e82dea062421988ccb939dd9b92ec8012c89 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 @@
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"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":[
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@@ -291,27 +291,27 @@
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"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 @@
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"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":[
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@@ -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":[
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diff --git a/meta_info/meta_dictionary/exciting.meta_dictionary.json b/meta_info/meta_dictionary/exciting.meta_dictionary.json
index cd65d22dd1c792dae947928286f73d4c029fd6a7..787b37108810401af8a8adf6e25dc44ba2ca4667 100644
--- a/meta_info/meta_dictionary/exciting.meta_dictionary.json
+++ b/meta_info/meta_dictionary/exciting.meta_dictionary.json
@@ -77,7 +77,7 @@
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"meta_data_type":"float"
},{
- "meta_name":"x_exciting_atom_HF_forces",
+ "meta_name":"x_exciting_atom_hf_forces",
"meta_type":"type-value",
"meta_description":[
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@@ -91,7 +91,7 @@
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"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":[
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@@ -99,7 +99,7 @@
"meta_parent_section":"section_single_configuration_calculation",
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},{
- "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 @@
}],
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},{
- "meta_name":"x_exciting_atom_IBS_forces_x",
+ "meta_name":"x_exciting_atom_ibs_forces_x",
"meta_type":"type-value",
"meta_description":[
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@@ -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":[
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@@ -145,7 +145,7 @@
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"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":[
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@@ -917,21 +917,21 @@
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"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 @@
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"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 @@
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"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 @@
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"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":[
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- "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",
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"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 8a8bf942fd53df12d791b0785211e4582fd54f9c..849693336658b558dac1aee9595d691dc4441ebf 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 @@
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"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 @@
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"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"
},{
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+ "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":[
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+ "x_fhi_aims_controlin_method"],
"meta_data_type":"float"
},{
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+ "meta_name":"x_fhi_aims_controlin_basis_func_l",
"meta_type":"type-value",
"meta_description":"-",
- "meta_parent_section":"x_fhi_aims_section_controlIn_basis_func",
+ "meta_parent_section":"x_fhi_aims_section_controlin_basis_func",
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+ "x_fhi_aims_controlin_method"],
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"meta_type":"type-value",
"meta_description":"-",
- "meta_parent_section":"x_fhi_aims_section_controlIn_basis_func",
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+ "x_fhi_aims_controlin_method"],
"meta_data_type":"int"
},{
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+ "meta_name":"x_fhi_aims_controlin_basis_func_radius",
"meta_type":"type-value",
"meta_description":"-",
- "meta_parent_section":"x_fhi_aims_section_controlIn_basis_func",
+ "meta_parent_section":"x_fhi_aims_section_controlin_basis_func",
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+ "x_fhi_aims_controlin_method"],
"meta_data_type":"float"
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- "meta_name":"x_fhi_aims_controlIn_basis_func_type",
+ "meta_name":"x_fhi_aims_controlin_basis_func_type",
"meta_type":"type-value",
"meta_description":"-",
- "meta_parent_section":"x_fhi_aims_section_controlIn_basis_func",
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+ "x_fhi_aims_controlin_method"],
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"meta_type":"type-value",
"meta_description":"-",
"meta_parent_section":"section_method",
"meta_abstract_types":[
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+ "x_fhi_aims_controlin_method"],
"meta_data_type":"float"
},{
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+ "meta_name":"x_fhi_aims_controlin_cut_pot1",
"meta_type":"type-value",
"meta_description":"first parameter of cut\\_pot",
- "meta_parent_section":"x_fhi_aims_section_controlIn_basis_set",
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+ "x_fhi_aims_controlin_method"],
"meta_data_type":"float"
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"meta_type":"type-value",
"meta_description":"second parameter of cut\\_pot",
- "meta_parent_section":"x_fhi_aims_section_controlIn_basis_set",
+ "meta_parent_section":"x_fhi_aims_section_controlin_basis_set",
"meta_abstract_types":[
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+ "x_fhi_aims_controlin_method"],
"meta_data_type":"float"
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"meta_type":"type-value",
"meta_description":"third parameter of cut\\_pot",
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+ "x_fhi_aims_controlin_method"],
"meta_data_type":"float"
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+ "meta_name":"x_fhi_aims_controlin_division1",
"meta_type":"type-value",
"meta_description":"first parameter of division (position)",
- "meta_parent_section":"x_fhi_aims_section_controlIn_basis_set",
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+ "x_fhi_aims_controlin_method"],
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diff --git a/meta_info/meta_dictionary/fleur.meta_dictionary.json b/meta_info/meta_dictionary/fleur.meta_dictionary.json
index 965a43eb8442b0be318e73d315d799d33150b805..0f256466d484eab6ff0cdb97f1b8ccb7266890b0 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":[
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"in out"],
- "meta_parent_section":"x_fleur_section_XC",
+ "meta_parent_section":"x_fleur_section_xc",
"meta_data_type":"string"
}]
}
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index ac1a6f1754ae139cf065a1c7581a4cd87e575912..402a629ef59b0b3c2f8381300dc0dd22e04df3af 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 ",
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index 4fcc1e728ff8d26212b593148ed4ade6a542b969..b24eda4d61d603e625d7e38b436c5c8a6375fe53 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 ",
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"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 ",
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"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":[
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index 63dd7a838a1388eef94fc68ee538e90a33d1f06c..d9646bd1d35f3b838bfedda2149453f1c5d29196 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":[
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@@ -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) ",
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"meta_parent_section":"section_scf_iteration",
"meta_abstract_types":[
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"meta_description":[
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"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 ",
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"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 fe8fcc0a76dca24a989bfd3b6ef2a4bcd118aa1e..4a9d12860c702ef1d2d4f200544cac011121c13b 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":[
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@@ -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":[
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@@ -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":[
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@@ -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",
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"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",
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"meta_description":[
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- "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 ",
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"meta_parent_section":"section_system",
"meta_data_type":"int"
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index c524c2b7847197178862b0acd3946a700dc1aac2..23a55c493dadc21e267699558bd5489e35d1f925 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"
},{
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index 96f7f155a4a6b93ae30c16f3ad52573e65895bb2..1dbdc768e4b46b88e20a04d37acab91f045d6966 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 @@
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}]
},{
- "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 55f320068a4e2fd02bd7dbf2dff0a40e4e819aa6..00b6f0d2e0be97a1a3544d8bf4576a429679789d 100644
--- a/meta_info/meta_dictionary/meta.meta_dictionary.json
+++ b/meta_info/meta_dictionary/meta.meta_dictionary.json
@@ -434,7 +434,7 @@
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"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 8ecb511719eb3b20688a15ccac63d911916f8985..0c15720d4fed0623af30e0285b3ea60d84f51393 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"
}]
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diff --git a/meta_info/meta_dictionary/onetep.meta_dictionary.json b/meta_info/meta_dictionary/onetep.meta_dictionary.json
index 8b7aa8336ce18d3fa80dc1ccc3133600ae13482e..8e751c4c88d5d993253d23434fe891cda22c49fc 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 ef04fd4ba4108da0fc4c64292dd201b62e9bce6d..594b22d991df603d21fc4b2df883b946fbef9b28 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 8c4a39a929a026a741863baf128e1e5059785b71..2deb08dc58b6fe9f14ab1a0a4ca9d39c9887bebb 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 677928877ca442d8d5e1e27b3fe397f735bafada..b5e906106f3b10b55cf2300843fc3f942d39aeb0 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 58c728ebf37ba74da62d8c8fc3e85b383ebe6fe7..1cb6aa27054e246dd1c00163f63e247a345046e4 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":[
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"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":[
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"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":[
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"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"
}]
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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 34c97cc23d80f227c115ffd2004fa1202b8ae2af..9a216786ed21d40309fa94504701ca01d0c3250c 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 f7f5456eaf887de5bba20b39740e0d03073fa693..794ae019fa442e2003b393cc7f1fd78919c44eda 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":[
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- "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":[
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- "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",
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"meta_description":[
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- "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",
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"meta_description":[
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"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",
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"meta_description":[
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- "meta_parent_section":"x_turbomole_section_eigenvalues_GW",
+ "meta_parent_section":"x_turbomole_section_eigenvalues_gw",
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"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",
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"meta_description":[
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@@ -642,17 +642,17 @@
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},{
- "meta_name":"x_turbomole_XC_functional_type",
+ "meta_name":"x_turbomole_xc_functional_type",
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"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",
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diff --git a/meta_info/meta_dictionary/vasp.meta_dictionary.json b/meta_info/meta_dictionary/vasp.meta_dictionary.json
index ff63ed473b9f8e49604378ae3272665780fe37d5..ea5c5ccf5862f2140466a6a6170d0d5c8fc3c0d7 100644
--- a/meta_info/meta_dictionary/vasp.meta_dictionary.json
+++ b/meta_info/meta_dictionary/vasp.meta_dictionary.json
@@ -36,7 +36,7 @@
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},{
- "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 f44c31f81d7c9d915e72fcf04ad2e101d0b7e738..0c718fb754d9b8ab4537337916f62450c841161f 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 811a8663f1996e93df25d4a22e5f7cf96ce7626a..9089503e97f3c43d4916dd745ab18bc0f723c05b 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 9e912e5152e73078b30123a9645283f58bfda827..8f4af74c45e1419c8d736751d1fd8d03f85267a2 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 e996c029ffa6e9f0a8b16b50b6da22c6c2622aaa..ff3ec1eeb4e57f7a6c006ab7eb28ade7aece2541 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 bbf631880dd002ef11f4219e39d3698901a2f3fc..f1f59ea0cf988a021c2d9221172ffa2a9e2ddaf8 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 4fd817915c97bd19a4ad8b46475281b3dd7269f5..68c5db780c11f008906f837a4593028b6f23e6ee 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 d55769ca84ab7a09dc16df36c2c3ecd86c8e01b3..33cd251054839c0ed19772e62cdb359cd7778c99 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 100faab7009b0c72f01bc3ca817fe337942f9b77..56121173659a36e296844f954c7922aa436b2304 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 4a0424ee182b3505020f6c2477398182cbef31f4..c3039baa827d915e193d41d9eeb7fed5d9f5b7d4 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 9ee68c65a6655628bdf4ec928f29d27d6efe14d9..defd2aa883a7064e089ffb911b23eaa51e7575bd 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 9a753f35d34069cb55dbe63ad4b313be3cc3008f..afc33e1881e4a8224469c8d58bb9e4eeb7e39512 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 8f1a41909b921b79758e7457ed677b119a6a9b9d..6c38264d30a4f18c1ed49842a015138a7856142e 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 8017bbdd7d456a0f85e18ab00672c3c235bef8dc..6a452f955d087ab038f7ad4231985277f9e2e38d 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 e4f73cadffc06ccb642cbeb45bb557e53e15fba8..610c55686e293c0b0b6d8e1ffb172dab8fe9c3c4 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 df1c867e452db0ea921f25e293d90b5183957e06..3a7e7b728297cc2e6d06aba6d9eba38e298b004d 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 6268b4ec480fe1c65f6719c26cd0b5397d20c291..83d533a34e665506b7108cfe253212dd39160150 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 5ab88d9d2356cc5092c0710da56e9270d0d62040..4fdb10a7e6725ad4a75b3dfd6d9290f442362d4b 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 1d7c346ae8ffd62351b09ea1683e98cf3728b772..58b081948a6c6225e040ddcf6f69357a939993cd 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 0395778c6c7018d427729d00e7930a642113c740..e9d0bcd1a3dad3376559ca7114639f5aae1aca9c 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 82d2cdf6d65e68cf01a245243d42a32fa792a517..5f75acbb75cbca3d9540f23028cc689b37350216 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 362f96b7bad04b1d9cfa4ae6b2b4479b4a996271..ad85d74e36dac9d3021abc141f3f0793cf5b3aed 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 a28e122d80c1401738ddc795779d4cdc0c2336cd..bb3ec57615f9bea3fd42589d0054d4f66712c9bb 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 47a581d663901ce7900bd1bf493941194b66a300..33966fbe79fcfcf09f80bd4aa343c362c2245397 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 696b771c51b07755bd36415ed33dd38250bb318b..4c954bdf770bf31dace912dc75fab20da519488c 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 82788d7f75cc13929f996a8da475e5c4dec3be2c..0a388406a1b833cd142953c383287cd5fd6665b3 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 b22cd203505e8f870b6171d8c5c9ea9082b8980d..95d551284680df6d6882daa0cf7dd99a20f6c3cd 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 e3a556c88b3b5523cf2304ef39bd20bba6ce0524..e0c56e54fe730011568a391918f567da4dd3cc76 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 a23aee890fec89d56c558c8a45dc708050f38d94..4492452fdc4f432c54f8bb7951eec55f66637cb7 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 200c924d1f6b75334703dd0ca09a96b5ceb2c4d4..deb54cc0b4cf1079867b64d63016383fb48a2089 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 b10de85957f919d6bd9675ca97fb527303e15f96..c15389b27bce2b245ff85eb910c3d057d874071b 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 ce04fa9ffbb38e72ceef2c88b8f55ae43ffd5c83..ee2c1609cc8ede39f6d85af10bef749fe467f177 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 3d868b02178b964b526d3353d29eb3f080ef4619..af76092b23de7ba6d809f0abac64f1812021280d 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 6a7603af23ce22bd643554352b2d4ef3780a30b5..ddd1af54998156b832ae7c87ffa0028842d22867 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 623efd4f6d505b8dca2b4222fad1183bd3ad018d..0a45eac7551ee9ad7a9acc92fb71a90b47aaf712 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 2fcc06c4343bf9c93c7d1e64b9d3f2952458c1d0..87efa18380c1d6db3ac38fa4e3bb267a7d09a7d4 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 1014fc654e07749054960c6f8c0b62aa2036ab37..88634c7830e52b198aea8eb56c02b2fd2851a2d5 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 092ed13707b13008ad03106bf5b1a1c2893fd08d..8483cb19ca932f241b96466d0de8b02fa4028921 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 43075b640bfdd9a31ffd96b709829a0726279864..6aed146d81eb41de19ad3513f98526b59c4eac99 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 bf223c8426d34375e1ae3026227c05eb71bc1c1b..7d024f15dcf4939f09e6503f111f132c40361df9 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 a940b0f6baf0a3dfa4e905d7a4f8dcdc6663cc6c..715a169c3375c2b93a9c8e87ee8696f750d36d10 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 acd8f02b619dfdf779eae2c6170f0684fd806b80..2a0ce59f3c4d342b5e0133331fde8ecf2c944ce7 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 7ec4a52f31a54316e9ee470eba309d6040ac196e..d9d40aa57b10f76faae0270a89f586639cabf33f 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 af7e292b074cf6961b615a983e900062792d23a1..dcdf28a8682e2fa7102786522eb67f1f33ae3c99 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 8c385be753c6032cd699a9e8a6c25277edaec776..cccc8ef9e62532a634571ef79bb2c11af4d2a74e 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 5e2cc88bf98366a52ac49f45e109878f1b089790..de348e81869f1af5b4040569a5288602eeaaaf89 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 ce78d5365239a763705a107de81d24635a3b6b42..bec79f3e9888fb089426cdb27d64b51ad34f7295 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 474eb54bd54c39ee966914c541da0af329d2749b..a259feec75d34fc6dce9ef839712689318fd05a1 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 d10b002c4b57991626588c6b730acc36bca863d1..d1548d6bc71a0778872258b557f772969a970e02 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 1af523eebda84c0902b54ea0fa9fa083da64d03f..6080ccfac2d0f4a4dc823b525286bdbb04bd7df8 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 d92565d2ac8d964b39af36ee89520d48a86de14a..d9cf423fc4777b8ae1ac2cc4241c4cf88a915676 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 e1317511ec08e278e206020a55f8e1028cd2d0a3..c2d76fc02ddf777249972e3f2923e7bb53a3153a 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 8e151cbbaeba3f364c622db7a38b96efe2028a17..f99a34c86b8cff899ff5dbfe61e10537a4e6f7a3 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 d26bc1651382eb8144926a0058764c272ea4ad68..5fbfd0a5403bb3ec564d12165ecc0d187a9e24a7 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 7f605f58c31c52759242545923d7b5ef9cd87252..5a7739b3398b5407a6804ed5108f0ac2c0657589 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 eac6b7c86431b5dd23a033eb4d8690299b1c9300..518f4ba0857eaf814af85647333d252d4f206ac8 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 8edcfb5611af1f6be0311838a962bb9f9731af14..1c46982f94f65efc60de599e435d65670a4d09e1 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 3bf59b13753ddc7c62fd7ec446bb607b16de9ff4..28d5bd1ca481fc97c4a1dc12f5e2062eee59c51f 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 23c59004008ce7be778d2aac539a628c96b1bd76..93c843b9a6d2d0a32ceb7af2a2348dc8678dcacc 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 0b243ae28fdab5bb1a99f467417c68a3dc70794c..a018e769cd4cc02f8f7c618eada65594a61a2f28 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 6bfb30a55552b6263a6c14383b19c52c42abde53..2193833194f08e9cc59b1ada89f6c621cda87bac 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 d3fed14030e2f44e9773310b57239ddce8cf8f58..a185a6e8ba914a237f75b20f24cd703699be8f2a 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 79793ae45cf5d44f7ed458bc0bbbd27782ddb932..648f562d1c59f2768f7cef24a79864122ad3c1f5 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 ba8f2e23abeab14e2ae1456072a95d97dfdeb3ac..725c6174f527c608ce6b280e43cf91213cae64ee 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 dd1a793ef6f79a08556fe900812169b023ad2440..ef7df0b67c22245d0d559db973461050420b0d57 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 f6bb97e129df9a1358a1e9a7db08051833416c0b..1033a11bb27ff52c93fae4e496820d80fc5497e0 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 5bed8510b950323316e18e5fa31b66e5cd5005be..c75c9f01acc079c60996d6569b78b53fe410dbbb 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 95a2c488abc1cf09d86686e438babbdb66264ecf..4d709fc9c0d2401f73e6889301fb090fbe9c862b 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 9f587a93b48e5df306cd1f064f24301ae81dd887..e9d5467d9948432dc6b1baa619d138a67ceffc4b 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 3190e23287b18418267fd8ff7567184bea7518d9..e53ef9df1bf9261a610aa47283adb37607340e87 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 f357b34b231ae7ec8c4ab80f9e87fc99729da8b0..2653b26e4e2ab26e13bc33c274f6058a2686592e 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 e14cfca98180817ffa55aae1f9b6620c6f9bc214..751ae096ba0d5ec464a8986582b1d947f377fc15 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 abf0963d33a01dc57fa57f78e4e50053bd373b2d..76e2dac04e23fcb17b6cdf32f78906ca996cdb73 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 35f008a90fa06e57ea21ca9bbb2fd39084f272c7..d350a55cc5a92070c6f787ae72d7eadf50db1ded 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 7f45d0faed7564d682e0e5434da2e6e342f01dd0..d0de3582dba568b430737f707d9d0b673c7a8f3e 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 41b542ac020b8f03a175499ca00c6da41e759f72..7b2ee4d7cffb97b8ed854379ccdadd5eb28c942e 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 d23eadd44cfd3625ec633b0aeb3ec392c76e2e57..73f2d65c40120abfc68a0dfe8c9bc08f257bcfb6 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 230287e946f756616d91d06fd43458584796207d..a292508b23375ff72707f3bdfe01254d3a16357e 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 17f87aced37d068d274272333b0f1de8bed6c765..997dd43487c15b544eb9d5fe60881d5073872a39 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 cfda567f2741e0bdcbfb1da392093a0dc85010a5..28d3a4d90808837f8efbd4eee17787e92075a570 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 8e3848c0f1dd8f20e4ca2e26aebfc0d432cfa787..98e8a0817d27a3241fda91b685e0b4566a32eade 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 6a3b289d295e0790c8fdbec2b5225135a4436424..b6b02839f21a149a18a6a961cae04c0dc33f34ac 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 f6e00ea329c7e9a98d73abdfe0dabfb07b69d308..0c21fdf30402ecb58b54d2ca516e4f50fc97dae2 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 dbfa5333e918f7bf9cc6d657875ec3358607f6f6..a511cba02d1909945b841fa24660460560d14ff9 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 b89a7faddbce208e89bc24c2a43c338be41bbb64..c60325aec4698c355bbe8d0b682b884f11725a4d 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 096141c7f50770f558af89a0c681d86e71dca2eb..bbf197a5f11eedb7329131c1c154021fc7721d01 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 dd98ef10cd4566ed18b2e8b62b0f284f1c9ad718..d76b548517a97a9a94eadf6ef6529ce17660fefc 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 494880ae8da6026143bcf779c7843eb0df4c40dc..64844c293eee8d2edde7e0b7f0b00a253ce17c23 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 f5b30dc82c48926005326b594009110fb9bf9c66..a89053a4443bef2b8b1d66781c681fb30cd7870f 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 1dcee7b4f5db0a201c754f0a08a7174a76cdfdb2..42e01db749c15c3e43da017c28dab43636cf9e47 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 cc39dbef4e16647cae3d998f23eecfc6a008c199..11be6d236d177c898735a72b8cb70777fe4dbc54 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 499a3f750a0e35d52606daeb31190ee1f97e3316..24fe83c9f15af67be246b5372de56cc16e1a84b0 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 a7aaf23dfab3be748157fa86384d0490fed7b556..2552d4972a888195dd826d5b69390bca0e5def7d 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 05cab56380bed4b5e00d10c624fb82917ee41202..11fb705a94539371d65f67d51e8db30796ea014d 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 3abb05f30bc86669a22a1532d86e82f4ef817ce5..56eee6b21713a7cbdab82ee38ef1b09ee62463b3 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 7b31474e05f397dbb8fffc3b24b056410138cde7..07028e66d3e0e13d4e2176cb979bd3fcc33fde0b 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 d81d7304bee70cb7169dce177395e25e5d962729..0110aaaf96cd0f5664d966fb90a028f487f315bc 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 6f08dcc66e49488cc7340802ed6b7f1ce0b66457..34d5b8d8505b98b979303112aa8a3d4808e754f0 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 24599a55b9d8d8321743a2b64edf02f1acf5e494..8904f2c756ebe33b881f56d4fc8b173c8ea5bd80 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 34e7241dd63a75023b34fd69800618cf6033823b..ca86d6ca5ddfa51ec5de174900f9937745e9f32d 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 18ea4cc827b630c754c0aec08ec29219e03f2318..546f72b0e10d40ab4b8bde00cb0d162a0b45ee30 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 7c9324cac82ce9a3d93c8a026a4fa91034ccc50e..42131da4723747f98bd2aadd3681abb8a57e7c74 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 45a67bc93f8af90ef8a87b6c77b9dda327e58ae0..76f7cbada36747e1414042a81f4e3de3335b6939 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 28c63aae8abf83f3e2721e36aec7724949733524..8e9a96b990c7a9e16bdbce3ca23b74aad9a10065 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 4736a2c26bf6b90fb4d64aa03f37543630ece701..15a5c2c1f51618bf59a57f67cb389862266617c1 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 71a285f8976607f1a00794e77698ab36336b2122..628adc51ed677ad2f0ca9715c9e369417832180b 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 01c2565a2eace84b97567d450cdf243d12d33cf9..f600eb57e15a3f59523cc1f69f2b55f642441d05 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 1bcd4926b810fcc18281eab876358ae4d68d0642..33d4ad677e523993f7fc407bda125b3505345f15 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"
}