"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",
...
...
@@ -109,10 +109,8 @@
},
{
"description":"The types of forces acting on the atoms (i.e., minus derivatives of the specific type of energy with respect to the atom position).",
"dtypeStr":"f",
"kindStr":"type_abstract_document_content",
"name":"atom_forces_type",
"repeats":true,
"superNames":[
"section_single_configuration_calculation"
]
...
...
@@ -569,7 +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":[],
...
...
@@ -618,7 +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,
...
...
@@ -838,7 +836,6 @@
"description":"Properties defining the current configuration.",
"kindStr":"type_abstract_document_content",
"name":"configuration_core",
"repeats":false,
"superNames":[
"section_system"
]
...
...
@@ -1077,7 +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,
...
...
@@ -1089,7 +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,
...
...
@@ -1107,7 +1104,7 @@
"repeats":false,
"shape":[],
"superNames":[
"settings_XC"
"settings_xc"
]
},
{
...
...
@@ -1121,13 +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"
},
...
...
@@ -1183,7 +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,
...
...
@@ -1195,7 +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,
...
...
@@ -1207,7 +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,
...
...
@@ -1219,7 +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,
...
...
@@ -1267,7 +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,
...
...
@@ -1280,7 +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,
...
...
@@ -1292,7 +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,
...
...
@@ -1304,7 +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,
...
...
@@ -1316,7 +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,
...
...
@@ -1329,7 +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,
...
...
@@ -1342,9 +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":[
...
...
@@ -1354,15 +1351,15 @@
"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",
"name":"energy_hartree_fock_X",
"units":"J",
"name":"energy_hartree_fock_x",
"repeats":false,
"shape":[],
"superNames":[
"energy_type_X"
],
"units":"J"
"energy_type_x"
]
},
{
"description":"Value of the energy calculated with the method calculation_method_current. Depending on calculation_method_kind it might be a total energy or only a correction.",
...
...
@@ -1378,7 +1375,7 @@
},
{
"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.",
"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,
...
...
@@ -1403,7 +1400,7 @@
"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,
...
...
@@ -1415,7 +1412,7 @@
"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,
...
...
@@ -1427,9 +1424,9 @@
"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":[
...
...
@@ -1457,7 +1454,7 @@
]
},
{
"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,
...
...
@@ -1469,9 +1466,9 @@
"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":[
...
...
@@ -1482,9 +1479,9 @@
},
{
"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":[
...
...
@@ -1494,9 +1491,9 @@
"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":[
...
...
@@ -1506,9 +1503,9 @@
"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":[
...
...
@@ -1518,7 +1515,7 @@
"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,
...
...
@@ -1531,34 +1528,25 @@
},
{
"description":"This metadata stores the correlation (C) energy.",
"dtypeStr":"f",
"kindStr":"type_abstract_document_content",
"name":"energy_type_C",
"shape":[],
"name":"energy_type_c",
"superNames":[
"energy_component",
"section_single_configuration_calculation"
],
"units":"J"
]
},
{
"description":"This metadata stores an energy used as reference point.",
"dtypeStr":"f",
"kindStr":"type_abstract_document_content",
"name":"energy_type_reference",
"shape":[],
"superNames":[
"energy_value"
],
"units":"J"
]
},
{
"description":"This metadata stores the converged van der Waals energy.",
"dtypeStr":"f",
"kindStr":"type_abstract_document_content",
"name":"energy_type_van_der_Waals",
"repeats":false,
"shape":[],
"name":"energy_type_van_der_waals",
"superNames":[
"energy_component",
"section_single_configuration_calculation"
...
...
@@ -1566,27 +1554,21 @@
},
{
"description":"This metadata stores the exchange-correlation (XC) energy.",
"dtypeStr":"f",
"kindStr":"type_abstract_document_content",
"name":"energy_type_XC",
"shape":[],
"name":"energy_type_xc",
"superNames":[
"energy_component",
"section_single_configuration_calculation"
],
"units":"J"
]
},
{
"description":"This metadata stores the exchange (X) energy.",
"dtypeStr":"f",
"kindStr":"type_abstract_document_content",
"name":"energy_type_X",
"shape":[],
"name":"energy_type_x",
"superNames":[
"energy_component",
"section_single_configuration_calculation"
],
"units":"J"
]
},
{
"description":"This metadata stores an energy value.",
...
...
@@ -1596,53 +1578,53 @@
"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":[
...
...
@@ -1652,9 +1634,9 @@
"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":[
...
...
@@ -1664,9 +1646,9 @@
"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":[
...
...
@@ -1676,24 +1658,24 @@
"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"
},
...
...
@@ -1756,16 +1738,12 @@
"description":"An estimate of a partial quantity contributing to the error for a given quantity.",
"kindStr":"type_abstract_document_content",
"name":"error_estimate_contribution",
"repeats":false,
"shape":[],
"superNames":[]
},
{
"description":"An estimate of the error on the converged (final) value.",
"kindStr":"type_abstract_document_content",
"name":"error_estimate",
"repeats":false,
"shape":[],
"superNames":[
"error_estimate_contribution"
]
...
...
@@ -2058,10 +2036,8 @@
},
{
"description":"A debugging message of the computational program.",
"dtypeStr":"C",
"kindStr":"type_abstract_document_content",
"name":"message_debug",
"shape":[],
"superNames":[]
},
{
...
...
@@ -2088,7 +2064,6 @@
},
{
"description":"An error message of the computational program.",
"dtypeStr":"C",
"kindStr":"type_abstract_document_content",
"name":"message_error",
"shape":[],
...
...
@@ -2120,10 +2095,8 @@
},
{
"description":"An information message of the computational program.",
"dtypeStr":"C",
"kindStr":"type_abstract_document_content",
"name":"message_info",
"shape":[],
"superNames":[
"message_debug"
]
...
...
@@ -2152,7 +2125,6 @@
},
{
"description":"A warning message of the computational program.",
"dtypeStr":"C",
"kindStr":"type_abstract_document_content",
"name":"message_warning",
"shape":[],
...
...
@@ -2470,9 +2442,6 @@
"dtypeStr":"i",
"kindStr":"type_dimension",
"name":"number_of_sites",
"shape":[
"number_of_atoms"
],
"superNames":[
"section_system"
]
...
...
@@ -2533,8 +2502,6 @@
"description":"Contains information on the parallelization of the program, i.e. which parallel programming language was used and its version, how many cores had been working on the calculation and the flags and parameters needed to run the parallelization of the code.",
"kindStr":"type_abstract_document_content",
"name":"parallelization_info",
"repeats":false,
"shape":[],
"superNames":[
"accessory_info"
]
...
...
@@ -2596,11 +2563,8 @@
},
{
"description":"This field is used for debugging messages of the parsing program.",