Commit aa994db1 authored by Ihrig, Arvid Conrad (ari)'s avatar Ihrig, Arvid Conrad (ari)
Browse files

Turbomole: cleaned up PCEEEM embedding meta data

parent 377aec0b
......@@ -69,14 +69,6 @@
"section_single_configuration_calculation"
],
"units": "J"
}, {
"description": "Charge Neutrality tolerance",
"dtypeStr": "f",
"name": "x_turbomole_charge_neutrality_tol",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "The label of the atoms in the system",
"dtypeStr": "C",
......@@ -435,76 +427,14 @@
],
"units": "J"
}, {
"description": " Coordinates of all systems centered about cell 0: Charge",
"dtypeStr": "f",
"name": "x_turbomole_embed_geometry_atom_charge",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": " Coordinates of all systems centered about cell 0: Atomic label",
"dtypeStr": "C",
"name": "x_turbomole_embed_geometry_atom_label",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": " Coordinates of all systems centered about cell 0: x-coordinate",
"description": "Charges of the point charges in the unit cell used by the PCEEM embedding model",
"dtypeStr": "f",
"name": "x_turbomole_embed_geometry_atom_positions_x",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": " Coordinates of all systems centered about cell 0: y-coordinate",
"dtypeStr": "f",
"name": "x_turbomole_embed_geometry_atom_positions_y",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": " Coordinates of all systems centered about cell 0: z-coordinate",
"dtypeStr": "f",
"name": "x_turbomole_embed_geometry_atom_positions_z",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": " QM cluster transformed to the center of cell 0 (au): label",
"dtypeStr": "C",
"name": "x_turbomole_embed_qm_cluster_geometry_atom_label",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": " QM cluster transformed to the center of cell 0 (au): x-coordinate",
"dtypeStr": "f",
"name": "x_turbomole_embed_qm_cluster_geometry_atom_positions_x",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": " QM cluster transformed to the center of cell 0 (au): y-coordinate",
"dtypeStr": "f",
"name": "x_turbomole_embed_qm_cluster_geometry_atom_positions_y",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": " QM cluster transformed to the center of cell 0 (au): z-coordinate",
"dtypeStr": "f",
"name": "x_turbomole_embed_qm_cluster_geometry_atom_positions_z",
"shape": [],
"name": "x_turbomole_pceem_charges",
"shape": [
"number_of_atoms"
],
"superNames": [
"section_run"
"section_system"
]
}, {
"description": "Norm of the total energy at each iteration",
......@@ -605,12 +535,12 @@
"section_eigenvalues"
]
}, {
"description": "Maximum multipole moment used",
"description": "Maximum multipole moment used in the PCEEM embedding",
"dtypeStr": "i",
"name": "x_turbomole_max_multipole_moment",
"name": "x_turbomole_pceem_max_multipole",
"shape": [],
"superNames": [
"section_run"
"section_system"
]
}, {
"description": "Norm of the DIIS error in an SCF-iteration",
......@@ -637,12 +567,12 @@
"section_scf_iteration"
]
}, {
"description": "Minimum separation between cells",
"description": "Minimum separation between cells in PCEEM embedding for periodic fast multipole treatment",
"dtypeStr": "f",
"name": "x_turbomole_min_separation_cells",
"name": "x_turbomole_pceem_min_separation_cells",
"shape": [],
"superNames": [
"section_run"
"section_system"
]
}, {
"description": "MP2 total energies",
......@@ -656,12 +586,12 @@
],
"units": "J"
}, {
"description": "Multipole precision parameter",
"description": "Multipole precision parameter for PCEEM embedding",
"dtypeStr": "f",
"name": "x_turbomole_multipole_precision_parameter",
"name": "x_turbomole_pceem_multipole_precision",
"shape": [],
"superNames": [
"section_run"
"section_system"
]
}, {
"description": "compute node",
......@@ -738,14 +668,6 @@
"name": "x_turbomole_XC_functional_type",
"repeats": true,
"superNames": ["x_turbomole_section_functionals"]
}, {
"description": "Total charge",
"dtypeStr": "f",
"name": "x_turbomole_total_charge",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Type of UHF molecular orbital",
"dtypeStr": "C",
......
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