From c6e2dbe2e537f69f3cc9f4d7d70381406611bc03 Mon Sep 17 00:00:00 2001 From: JosePizarro3 Date: Fri, 27 Sep 2024 13:33:46 +0200 Subject: [PATCH] Add better descriptions --- .../schema_packages/model_method.py | 13 ++++++++----- 1 file changed, 8 insertions(+), 5 deletions(-) diff --git a/src/nomad_simulations/schema_packages/model_method.py b/src/nomad_simulations/schema_packages/model_method.py index 74c3e02e..c7b143ff 100644 --- a/src/nomad_simulations/schema_packages/model_method.py +++ b/src/nomad_simulations/schema_packages/model_method.py @@ -433,22 +433,24 @@ class TB(ModelMethodElectronic): n_orbitals_per_atom = Quantity( type=np.int32, description=""" - Number of orbitals per atom in the unit cell used as a basis to obtain the `TB` model. + Number of orbitals per atom in the unit cell used as a basis to obtain the `TB` model. This + quantity is resolved from `orbitals_ref` via normalization. """, ) n_atoms_per_unit_cell = Quantity( type=np.int32, description=""" - Number of atoms per unit cell relevant for the `TB` model. + Number of atoms per unit cell relevant for the `TB` model. This quantity is resolved from + `n_total_orbitals` and `n_orbitals_per_atom` via normalization. """, ) n_total_orbitals = Quantity( type=np.int32, description=""" - Total number of orbitals used as a basis to obtain the `TB` model. This is related with - `n_orbitals_per_atom` and `n_atoms_per_unit_cell` as: + Total number of orbitals used as a basis to obtain the `TB` model. This quantity is parsed by + the specific parsing code. This is related with `n_orbitals_per_atom` and `n_atoms_per_unit_cell` as: `n_total_orbitals` = `n_orbitals_per_atom` * `n_atoms_per_unit_cell` """, ) @@ -458,7 +460,8 @@ class TB(ModelMethodElectronic): shape=['n_orbitals_per_atom'], description=""" References to the `OrbitalsState` sections that contain the orbitals per atom in the unit cell information which are - relevant for the `TB` model. + relevant for the `TB` model. This quantity is resolved from normalization when the active atoms sub-systems `model_system.model_system[*]` + are populated. Example: hydrogenated graphene with 3 atoms in the unit cell. The full list of `AtomsState` would be