Commit c0599f3d authored by Sommerregen's avatar Sommerregen
Browse files

Fixed `atom_forces_*` descriptions

parent e6328068
...@@ -3,13 +3,13 @@ ...@@ -3,13 +3,13 @@
"description": "Public meta info, not specific to any code", "description": "Public meta info, not specific to any code",
"metaInfos": [ "metaInfos": [
{ {
"description": "Information that *in theory* should have no influence on the results of the calculations (e.g., timing).", "description": "Information that *in theory* should not affect the results of the calculations (e.g., timing).",
"kindStr": "type_abstract_document_content", "kindStr": "type_abstract_document_content",
"name": "accessory_info", "name": "accessory_info",
"superNames": [] "superNames": []
}, },
{ {
"description": "Forces acting on the atoms, calculated as minus gradient of energy_total, with an unitary-transformation of forces (center-of-mass translations and rigid rotations for non-periodic systems), filtering, and **including** constraints, if present. The derivatives with respect to displacements of nuclei are evaluated in Cartesian coordinates. In addition, these forces are obtained by filtering out the unitary-transformations (see atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are included (see atom_forces_raw for the unfiltered counterpart).", "description": "Forces acting on the atoms, calculated as minus gradient of energy_total, **including** constraints, if present. The derivatives with respect to displacements of 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_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are included (see atom_forces_raw for the unfiltered counterpart).",
"dtypeStr": "f", "dtypeStr": "f",
"name": "atom_forces", "name": "atom_forces",
"repeats": true, "repeats": true,
...@@ -23,7 +23,7 @@ ...@@ -23,7 +23,7 @@
"units": "N" "units": "N"
}, },
{ {
"description": "Forces acting on the atoms, calculated as minus gradient of energy_free, with an unitary-transformation of forces (center-of-mass translations and rigid rotations for non-periodic systems), filtering, and **including** constraints, if present. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, yielding a truly energy-conserved quantity. In addition, these forces are obtained by filtering out the unitary-transformations (see atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are included (see atom_forces_free_raw for the unfiltered counterpart).", "description": "Forces acting on the atoms, calculated as minus gradient of energy_free, **including** constraints, if present. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, yielding a truly energy-conserved quantity. 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_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are included (see atom_forces_free_raw for the unfiltered counterpart).",
"dtypeStr": "f", "dtypeStr": "f",
"name": "atom_forces_free", "name": "atom_forces_free",
"repeats": true, "repeats": true,
...@@ -37,7 +37,7 @@ ...@@ -37,7 +37,7 @@
"units": "N" "units": "N"
}, },
{ {
"description": "Forces acting on the atoms, calculated as minus gradient of energy_free, without an unitary-transformation of forces (center-of-mass translations and rigid rotations when the system is non-periodic), filtering, and without constraints. The derivatives with respect to displacements of nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free contains the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, yielding a truly energy-conserved quantity. These forces may contain unitary-transformations that are normally filtered separately (see atom_forces_free for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces_free for the filtered counterpart).", "description": "Forces acting on the atoms, calculated as minus gradient of energy_free, **without** constraints. The derivatives with respect to displacements of nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free contains the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, yielding a truly energy-conserved quantity. 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_free for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces_free for the filtered counterpart).",
"dtypeStr": "f", "dtypeStr": "f",
"name": "atom_forces_free_raw", "name": "atom_forces_free_raw",
"repeats": true, "repeats": true,
...@@ -51,7 +51,7 @@ ...@@ -51,7 +51,7 @@
"units": "N" "units": "N"
}, },
{ {
"description": "Forces acting on the atoms, calculated as minus gradient of energy_total, without an unitary-transformation of forces (center-of-mass translations and rigid rotations when the system is non-periodic), filtering and **without** constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary-transformations that are normally filtered separately (see atom_forces for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces for the filtered counterpart).", "description": "Forces acting on the atoms, calculated as minus gradient of energy_total, **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 for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces for the filtered counterpart).",
"dtypeStr": "f", "dtypeStr": "f",
"name": "atom_forces_raw", "name": "atom_forces_raw",
"repeats": true, "repeats": true,
...@@ -65,7 +65,7 @@ ...@@ -65,7 +65,7 @@
"units": "N" "units": "N"
}, },
{ {
"description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, with an unitary-transformation of forces (center-of-mass translations and rigid rotations for non-periodic systems), filtering, and **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 (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", "dtypeStr": "f",
"name": "atom_forces_T0", "name": "atom_forces_T0",
"repeats": true, "repeats": true,
...@@ -79,7 +79,7 @@ ...@@ -79,7 +79,7 @@
"units": "N" "units": "N"
}, },
{ {
"description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, without an unitary-transformation of forces (center-of-mass translations and rigid rotations when the system is non-periodic), filtering, and **without** constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary-transformations 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", "dtypeStr": "f",
"name": "atom_forces_T0_raw", "name": "atom_forces_T0_raw",
"repeats": true, "repeats": true,
......
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