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SOF-7344: include DFT+U+V and DFT+U+J types #317

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SOF-7344: include DFT+U+V and DFT+U+J types #317

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4 changes: 3 additions & 1 deletion dist/js/schema/model/mixins/enum_options.json
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Expand Up @@ -16,7 +16,9 @@
},
"hubbardType": {
"enum": [
"u"
"u",
"u+v",
"u+j"
]
}
}
4 changes: 3 additions & 1 deletion dist/js/schema/model/mixins/hubbard.json
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Expand Up @@ -6,7 +6,9 @@
"properties": {
"hubbardType": {
"enum": [
"u"
"u",
"u+v",
"u+j"
]
}
}
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4 changes: 3 additions & 1 deletion dist/js/schema/model/model_parameters.json
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Expand Up @@ -74,7 +74,9 @@
"properties": {
"hubbardType": {
"enum": [
"u"
"u",
"u+v",
"u+j"
]
},
"spinPolarization": {
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4 changes: 3 additions & 1 deletion dist/js/schema/models_directory/gga.json
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Expand Up @@ -233,7 +233,9 @@
"properties": {
"hubbardType": {
"enum": [
"u"
"u",
"u+v",
"u+j"
]
}
}
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4 changes: 3 additions & 1 deletion dist/js/schema/models_directory/hybrid.json
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Expand Up @@ -233,7 +233,9 @@
"properties": {
"hubbardType": {
"enum": [
"u"
"u",
"u+v",
"u+j"
]
}
}
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4 changes: 3 additions & 1 deletion dist/js/schema/models_directory/lda.json
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Expand Up @@ -233,7 +233,9 @@
"properties": {
"hubbardType": {
"enum": [
"u"
"u",
"u+v",
"u+j"
]
}
}
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4 changes: 3 additions & 1 deletion dist/js/schema/models_directory/mgga.json
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Expand Up @@ -233,7 +233,9 @@
"properties": {
"hubbardType": {
"enum": [
"u"
"u",
"u+v",
"u+j"
]
}
}
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2 changes: 1 addition & 1 deletion dist/js/schemas.json
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12 changes: 6 additions & 6 deletions dist/js/types.d.ts
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Expand Up @@ -13147,7 +13147,7 @@ export interface ModelMixinsEnumOptions {
}
/** Schema dist/js/schema/model/mixins/hubbard.json */
export interface HubbardModelMixin {
hubbardType?: "u";
hubbardType?: "u" | "u+v" | "u+j";
}
/** Schema dist/js/schema/model/mixins/spin_orbit_coupling.json */
export interface SpinOrbitCouplingMixin {
Expand Down Expand Up @@ -13176,7 +13176,7 @@ export type ModelParameters2 = {
functional?: "b2plyp";
};
export interface ModelParameters1 {
hubbardType?: "u";
hubbardType?: "u" | "u+v" | "u+j";
spinPolarization?: "collinear" | "non-collinear";
spinOrbitCoupling?: boolean;
dispersionCorrection?: "dft-d2" | "dft-d3" | "xdm" | "ts";
Expand Down Expand Up @@ -14790,7 +14790,7 @@ export interface ModelGeneralizedGradientApproximation {
spinPolarization?: "collinear" | "non-collinear";
[k: string]: unknown;
} | {
hubbardType?: "u";
hubbardType?: "u" | "u+v" | "u+j";
};
reference?: {
type?: "literature";
Expand Down Expand Up @@ -15129,7 +15129,7 @@ export interface ModelHybridFunctional {
spinPolarization?: "collinear" | "non-collinear";
[k: string]: unknown;
} | {
hubbardType?: "u";
hubbardType?: "u" | "u+v" | "u+j";
};
reference?: {
type?: "literature";
Expand Down Expand Up @@ -15296,7 +15296,7 @@ export interface ModelLocalDensityApproximation {
spinPolarization?: "collinear" | "non-collinear";
[k: string]: unknown;
} | {
hubbardType?: "u";
hubbardType?: "u" | "u+v" | "u+j";
};
reference?: {
type?: "literature";
Expand Down Expand Up @@ -15588,7 +15588,7 @@ export interface ModelMetaGeneralizedGradientApproximation {
spinPolarization?: "collinear" | "non-collinear";
[k: string]: unknown;
} | {
hubbardType?: "u";
hubbardType?: "u" | "u+v" | "u+j";
};
reference?: {
type?: "literature";
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4 changes: 3 additions & 1 deletion schema/model/mixins/enum_options.json
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Expand Up @@ -16,7 +16,9 @@
},
"hubbardType": {
"enum": [
"u"
"u",
"u+v",
"u+j"
]
}
}
2 changes: 2 additions & 0 deletions schema/model/mixins/enum_options.yml
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Expand Up @@ -8,3 +8,5 @@ dispersionCorrection:
- ts
hubbardType:
- u
- u+v
- u+j
2 changes: 1 addition & 1 deletion src/py/mat3ra/esse/data/examples.py
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4 changes: 2 additions & 2 deletions src/py/mat3ra/esse/data/properties.py
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@@ -1,3 +1,3 @@
import json
PROPERTIES_MANIFEST = json.loads(json.dumps({'convergence_ionic': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/workflow/convergence/ionic', 'isMonitor': True}, 'convergence_electronic': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/workflow/convergence/electronic', 'isMonitor': True}, 'pressure': {'defaults': {'units': 'kbar'}, 'schemaId': 'properties-directory/scalar/pressure', 'isResult': True}, 'total_energy': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/total-energy', 'isResult': True}, 'surface_energy': {'defaults': {'units': 'eV/A^2'}, 'schemaId': 'properties-directory/scalar/surface-energy', 'isResult': True}, 'fermi_energy': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/fermi-energy', 'isResult': True}, 'total_force': {'defaults': {'units': 'eV/angstrom'}, 'schemaId': 'properties-directory/scalar/total-force', 'isResult': True}, 'zero_point_energy': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/zero-point-energy', 'isResult': True}, 'reaction_energy_barrier': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/reaction-energy-barrier', 'isResult': True}, 'electron_affinity': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/electron-affinity', 'isResult': True}, 'ionization_potential': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/ionization-potential', 'isResult': True}, 'valence_band_offset': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/valence-band-offset'}, 'phonon_dos': {'defaults': {'xAxis': {'label': 'frequency', 'units': 'cm-1'}, 'yAxis': {'label': 'Phonon DOS', 'units': 'states/cm-1'}}, 'schemaId': 'properties-directory/non-scalar/phonon-dos', 'isResult': True}, 'phonon_dispersions': {'defaults': {'xAxis': {'label': 'qpoints', 'units': 'crystal'}, 'yAxis': {'label': 'frequency', 'units': 'cm-1'}}, 'schemaId': 'properties-directory/non-scalar/phonon-dispersions', 'isResult': True}, 'total_energy_contributions': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/total-energy-contributions', 'isResult': True}, 'band_gaps': {'types': ['direct', 'indirect'], 'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/band-gaps', 'isResult': True}, 'stress_tensor': {'defaults': {'units': 'kbar'}, 'schemaId': 'properties-directory/non-scalar/stress-tensor', 'isResult': True}, 'band_structure': {'defaults': {'xAxis': {'label': 'kpoints', 'units': 'crystal'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/band-structure', 'isResult': True}, 'density_of_states': {'defaults': {'xAxis': {'label': 'energy', 'units': 'eV'}, 'yAxis': {'label': 'density of states', 'units': 'states/unitcell'}}, 'schemaId': 'properties-directory/non-scalar/density-of-states', 'isResult': True}, 'reaction_energy_profile': {'defaults': {'xAxis': {'label': 'reaction coordinate'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/reaction-energy-profile', 'isResult': True}, 'potential_profile': {'defaults': {'xAxis': {'label': 'z coordinate'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/potential-profile', 'isResult': True}, 'charge_density_profile': {'defaults': {'xAxis': {'label': 'z coordinate'}, 'yAxis': {'label': 'charge density', 'units': 'e/A'}}, 'schemaId': 'properties-directory/non-scalar/charge-density-profile', 'isResult': True}, 'vibrational_spectrum': {'defaults': {'xAxis': {'label': 'wavenumber', 'units': 'cm-1'}, 'yAxis': {'label': 'Absorption coefficient', 'units': 'km/mol'}}, 'schemaId': 'properties-directory/non-scalar/vibrational-spectrum', 'isResult': True}, 'file_content': {'schemaId': 'properties-directory/non-scalar/file-content', 'isResult': True}, 'average_potential_profile': {'defaults': {'xAxis': {'label': 'z coordinate', 'units': 'angstrom'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/average-potential-profile', 'isResult': True}, 'dielectric_tensor': {'schemaId': 'properties-directory/non-scalar/dielectric-tensor', 'isResult': True}, 'basis': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/basis'}, 'lattice': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/lattice'}, 'atomic_forces': {'defaults': {'units': 'eV/angstrom'}, 'schemaId': 'properties-directory/structural/atomic-forces', 'isResult': True}, 'atomic_constraints': {'schemaId': 'properties-directory/structural/basis/atomic-constraints'}, 'p-norm': {'schemaId': 'properties-directory/structural/p-norm'}, 'volume': {'defaults': {'units': 'angstrom^3'}, 'schemaId': 'properties-directory/structural/volume'}, 'symmetry': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/symmetry'}, 'elemental_ratio': {'schemaId': 'properties-directory/structural/elemental-ratio'}, 'density': {'defaults': {'units': 'g/cm^3'}, 'schemaId': 'properties-directory/structural/density'}, 'magnetic_moments': {'defaults': {'units': 'uB'}, 'schemaId': 'properties-directory/structural/magnetic-moments', 'isResult': True}, 'bonds': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/basis/bonds'}, 'inchi': {'schemaId': 'properties-directory/structural/inchi'}, 'inchi_key': {'schemaId': 'properties-directory/structural/inchi-key'}, 'material': {'schemaId': 'material'}, 'hubbard_u': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/hubbard-u', 'isResult': True}, 'hubbard_v': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/hubbard-v', 'isResult': True}, 'hubbard_v_nn': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/hubbard-v-nn', 'isResult': True}}))
RESULTS = json.loads(json.dumps(['pressure', 'total_energy', 'surface_energy', 'fermi_energy', 'total_force', 'zero_point_energy', 'reaction_energy_barrier', 'electron_affinity', 'ionization_potential', 'phonon_dos', 'phonon_dispersions', 'total_energy_contributions', 'band_gaps', 'stress_tensor', 'band_structure', 'density_of_states', 'reaction_energy_profile', 'potential_profile', 'charge_density_profile', 'vibrational_spectrum', 'file_content', 'average_potential_profile', 'dielectric_tensor', 'atomic_forces', 'magnetic_moments', 'hubbard_u', 'hubbard_v', 'hubbard_v_nn']))
PROPERTIES_MANIFEST = json.loads(r'''{"convergence_ionic":{"defaults":{"units":"eV"},"schemaId":"properties-directory/workflow/convergence/ionic","isMonitor":true},"convergence_electronic":{"defaults":{"units":"eV"},"schemaId":"properties-directory/workflow/convergence/electronic","isMonitor":true},"pressure":{"defaults":{"units":"kbar"},"schemaId":"properties-directory/scalar/pressure","isResult":true},"total_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/total-energy","isResult":true},"surface_energy":{"defaults":{"units":"eV/A^2"},"schemaId":"properties-directory/scalar/surface-energy","isResult":true},"fermi_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/fermi-energy","isResult":true},"total_force":{"defaults":{"units":"eV/angstrom"},"schemaId":"properties-directory/scalar/total-force","isResult":true},"zero_point_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/zero-point-energy","isResult":true},"reaction_energy_barrier":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/reaction-energy-barrier","isResult":true},"electron_affinity":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/electron-affinity","isResult":true},"ionization_potential":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/ionization-potential","isResult":true},"valence_band_offset":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/valence-band-offset"},"phonon_dos":{"defaults":{"xAxis":{"label":"frequency","units":"cm-1"},"yAxis":{"label":"Phonon DOS","units":"states/cm-1"}},"schemaId":"properties-directory/non-scalar/phonon-dos","isResult":true},"phonon_dispersions":{"defaults":{"xAxis":{"label":"qpoints","units":"crystal"},"yAxis":{"label":"frequency","units":"cm-1"}},"schemaId":"properties-directory/non-scalar/phonon-dispersions","isResult":true},"total_energy_contributions":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/total-energy-contributions","isResult":true},"band_gaps":{"types":["direct","indirect"],"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/band-gaps","isResult":true},"stress_tensor":{"defaults":{"units":"kbar"},"schemaId":"properties-directory/non-scalar/stress-tensor","isResult":true},"band_structure":{"defaults":{"xAxis":{"label":"kpoints","units":"crystal"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/band-structure","isResult":true},"density_of_states":{"defaults":{"xAxis":{"label":"energy","units":"eV"},"yAxis":{"label":"density of states","units":"states/unitcell"}},"schemaId":"properties-directory/non-scalar/density-of-states","isResult":true},"reaction_energy_profile":{"defaults":{"xAxis":{"label":"reaction coordinate"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/reaction-energy-profile","isResult":true},"potential_profile":{"defaults":{"xAxis":{"label":"z coordinate"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/potential-profile","isResult":true},"charge_density_profile":{"defaults":{"xAxis":{"label":"z coordinate"},"yAxis":{"label":"charge density","units":"e/A"}},"schemaId":"properties-directory/non-scalar/charge-density-profile","isResult":true},"vibrational_spectrum":{"defaults":{"xAxis":{"label":"wavenumber","units":"cm-1"},"yAxis":{"label":"Absorption coefficient","units":"km/mol"}},"schemaId":"properties-directory/non-scalar/vibrational-spectrum","isResult":true},"file_content":{"schemaId":"properties-directory/non-scalar/file-content","isResult":true},"average_potential_profile":{"defaults":{"xAxis":{"label":"z coordinate","units":"angstrom"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/average-potential-profile","isResult":true},"dielectric_tensor":{"schemaId":"properties-directory/non-scalar/dielectric-tensor","isResult":true},"basis":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/basis"},"lattice":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/lattice"},"atomic_forces":{"defaults":{"units":"eV/angstrom"},"schemaId":"properties-directory/structural/atomic-forces","isResult":true},"atomic_constraints":{"schemaId":"properties-directory/structural/basis/atomic-constraints"},"p-norm":{"schemaId":"properties-directory/structural/p-norm"},"volume":{"defaults":{"units":"angstrom^3"},"schemaId":"properties-directory/structural/volume"},"symmetry":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/symmetry"},"elemental_ratio":{"schemaId":"properties-directory/structural/elemental-ratio"},"density":{"defaults":{"units":"g/cm^3"},"schemaId":"properties-directory/structural/density"},"magnetic_moments":{"defaults":{"units":"uB"},"schemaId":"properties-directory/structural/magnetic-moments","isResult":true},"bonds":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/basis/bonds"},"inchi":{"schemaId":"properties-directory/structural/inchi"},"inchi_key":{"schemaId":"properties-directory/structural/inchi-key"},"material":{"schemaId":"material"},"hubbard_u":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-u","isResult":true},"hubbard_v":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-v","isResult":true},"hubbard_v_nn":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-v-nn","isResult":true}}''')
RESULTS = json.loads(r'''["pressure","total_energy","surface_energy","fermi_energy","total_force","zero_point_energy","reaction_energy_barrier","electron_affinity","ionization_potential","phonon_dos","phonon_dispersions","total_energy_contributions","band_gaps","stress_tensor","band_structure","density_of_states","reaction_energy_profile","potential_profile","charge_density_profile","vibrational_spectrum","file_content","average_potential_profile","dielectric_tensor","atomic_forces","magnetic_moments","hubbard_u","hubbard_v","hubbard_v_nn"]''')
2 changes: 1 addition & 1 deletion src/py/mat3ra/esse/data/schemas.py
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2 changes: 2 additions & 0 deletions src/py/mat3ra/esse/models/model/mixins/hubbard.py
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Expand Up @@ -12,6 +12,8 @@

class HubbardType(Enum):
u = "u"
u_v = "u+v"
u_j = "u+j"


class HubbardModelMixin(BaseModel):
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2 changes: 2 additions & 0 deletions src/py/mat3ra/esse/models/model/model_parameters.py
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Expand Up @@ -12,6 +12,8 @@

class HubbardType(Enum):
u = "u"
u_v = "u+v"
u_j = "u+j"


class SpinPolarization(Enum):
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2 changes: 2 additions & 0 deletions src/py/mat3ra/esse/models/models_directory/gga.py
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Expand Up @@ -107,6 +107,8 @@ class SpinPolarizationMixin(BaseModel):

class HubbardType(Enum):
u = "u"
u_v = "u+v"
u_j = "u+j"


class HubbardModelMixin(BaseModel):
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2 changes: 2 additions & 0 deletions src/py/mat3ra/esse/models/models_directory/hybrid.py
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Expand Up @@ -104,6 +104,8 @@ class SpinPolarizationMixin(BaseModel):

class HubbardType(Enum):
u = "u"
u_v = "u+v"
u_j = "u+j"


class HubbardModelMixin(BaseModel):
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2 changes: 2 additions & 0 deletions src/py/mat3ra/esse/models/models_directory/lda.py
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Expand Up @@ -106,6 +106,8 @@ class SpinPolarizationMixin(BaseModel):

class HubbardType(Enum):
u = "u"
u_v = "u+v"
u_j = "u+j"


class HubbardModelMixin(BaseModel):
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2 changes: 2 additions & 0 deletions src/py/mat3ra/esse/models/models_directory/mgga.py
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Expand Up @@ -106,6 +106,8 @@ class SpinPolarizationMixin(BaseModel):

class HubbardType(Enum):
u = "u"
u_v = "u+v"
u_j = "u+j"


class HubbardModelMixin(BaseModel):
Expand Down
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