diff --git a/example/properties_directory/non-scalar/hubbard_v.json b/example/properties_directory/non-scalar/hubbard_v.json index 58a7554c2..2b0d7c1a6 100644 --- a/example/properties_directory/non-scalar/hubbard_v.json +++ b/example/properties_directory/non-scalar/hubbard_v.json @@ -5,22 +5,18 @@ { "id": 1, "atomicSpecies": "Co", - "orbitalName": "3d", "id2": 1, "atomicSpecies2": "Co", - "orbitalName2": "3d", - "distance": 0, - "value": 6.7553 - }, - { + "distance": 0.0, + "value": 7.7514 + }, + { "id": 1, "atomicSpecies": "Co", - "orbitalName": "3d", - "id2": 2, + "id2": 19, "atomicSpecies2": "O", - "orbitalName2": "3p", - "distance": 3.5423, - "value": 2.2438 - } + "distance": 3.630748, + "value": 0.7573 + } ] } diff --git a/example/properties_directory/non-scalar/hubbard_v_nn.json b/example/properties_directory/non-scalar/hubbard_v_nn.json new file mode 100644 index 000000000..5ae22ba03 --- /dev/null +++ b/example/properties_directory/non-scalar/hubbard_v_nn.json @@ -0,0 +1,24 @@ +{ + "name": "hubbard_v_nn", + "units": "eV", + "values": [ + { + "id": 1, + "atomicSpecies": "Co", + "orbitalName": "3d", + "id2": 1, + "atomicSpecies2": "Co", + "orbitalName2": "3d", + "value": 7.7514 + }, + { + "id": 1, + "atomicSpecies": "Co", + "orbitalName": "3d", + "id2": 19, + "atomicSpecies2": "O", + "orbitalName2": "2p", + "value": 0.7573 + } + ] +} diff --git a/manifest/properties.yaml b/manifest/properties.yaml index 25af2e7ea..ff76840d5 100644 --- a/manifest/properties.yaml +++ b/manifest/properties.yaml @@ -269,3 +269,9 @@ hubbard_v: 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 diff --git a/schema/core/reusable/atomic_data/per_orbital_pair.json b/schema/core/reusable/atomic_data/per_orbital_pair.json index edb91a1b5..987c62217 100644 --- a/schema/core/reusable/atomic_data/per_orbital_pair.json +++ b/schema/core/reusable/atomic_data/per_orbital_pair.json @@ -33,7 +33,7 @@ }, "distance": { "type": "number", - "description": "Distance between two sites in angstrom." + "description": "Distance between two sites in Bohr." } } } diff --git a/schema/properties_directory/non-scalar/hubbard_u.json b/schema/properties_directory/non-scalar/hubbard_u.json index 0feadc3bc..8b2a4ffb3 100644 --- a/schema/properties_directory/non-scalar/hubbard_u.json +++ b/schema/properties_directory/non-scalar/hubbard_u.json @@ -2,7 +2,7 @@ "$id": "properties-directory/non-scalar/hubbard-u", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Hubbard U parameters", - "description": "Hubbard U value in eV", + "description": "Hubbard U values in eV corresponding to atomic species, orbital and site number.", "properties": { "name": { "enum": ["hubbard_u"] diff --git a/schema/properties_directory/non-scalar/hubbard_v.json b/schema/properties_directory/non-scalar/hubbard_v.json index 527862b71..a3275fd1a 100644 --- a/schema/properties_directory/non-scalar/hubbard_v.json +++ b/schema/properties_directory/non-scalar/hubbard_v.json @@ -2,10 +2,10 @@ "$id": "properties-directory/non-scalar/hubbard-v", "$schema": "http://json-schema.org/draft-04/schema#", "title": "Hubbard V parameters", - "description": "Hubbard V value in eV", + "description": "Hubbard V values corresponding to atomic pairs", "properties": { "name": { - "enum": ["hubbard_v"] + "enum": ["hubbard_v", "hubbard_v_nn"] }, "units": { "enum": ["eV"] diff --git a/schema/properties_directory/non-scalar/hubbard_v_nn.json b/schema/properties_directory/non-scalar/hubbard_v_nn.json new file mode 100644 index 000000000..197e058df --- /dev/null +++ b/schema/properties_directory/non-scalar/hubbard_v_nn.json @@ -0,0 +1,11 @@ +{ + "$id": "properties-directory/non-scalar/hubbard-v-nn", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "Hubbard V parameters for nearest neighbors", + "description": "Hubbard V value in eV for nearest neighbors used in hp.x output parsing", + "allOf": [ + { + "$ref": "hubbard_v.json" + } + ] +}