fixing renames, basic changes

parent 29dab4dc
......@@ -28,7 +28,7 @@
3
],
"superNames": [
"section_system_description"
"section_system"
]
}, {
"description": "cutoff at iteration 0 of geometry optimisation",
......@@ -44,7 +44,7 @@
"name": "castep_basis_set_plan_wave_cutoff",
"shape": [],
"superNames": [
"section_basis_set_cell_associated"
"section_basis_set_cell_dependent"
]
}, {
"description": "castep_calculation_time",
......@@ -172,7 +172,7 @@
"name": "CASTEP_cell_volume",
"shape": [],
"superNames": [
"section_system_description"
"section_system"
]
}, {
"description": "Compiler name",
......@@ -190,6 +190,22 @@
"superNames": [
"section_run"
]
}, {
"description": "Point group of the crystal (Schoenflies notation)",
"dtypeStr": "C",
"name": "castep_crystal_point_group",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Phonon DFPT solver method",
"dtypeStr": "C",
"name": "castep_DFPT_solver_method",
"shape": [],
"superNames": [
"castep_section_phonons"
]
}, {
"description": "Total electronic energy calculated with XC_method_scf during the scf iterations is stored in a list",
"dtypeStr": "f",
......@@ -289,312 +305,275 @@
"castep_section_time"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "castep_k_path",
"description": "IR intensities (D/A)**2/amu",
"dtypeStr": "C",
"name": "castep_ir_intensity_store",
"shape": [],
"superNames": [
"section_k_band"
"castep_section_vibrational_frequencies"
]
}, {
"description": "Maths library name",
"description": "IR intensities (D/A)**2/amu",
"dtypeStr": "C",
"name": "castep_maths_library",
"name": "castep_ir_intensity",
"shape": [],
"superNames": [
"section_run"
"castep_section_vibrational_frequencies"
]
}, {
"description": "Temporary storing atomic positions",
"description": "Irreducible representation in the Point Group",
"dtypeStr": "C",
"name": "castep_optimised_atom_label",
"shape": [
"number_of_atoms"
],
"superNames": [
"section_system_description"
]
}, {
"description": "Storing atomic optimised positions in fractional coordinates",
"dtypeStr": "f",
"name": "castep_optimised_atom_position",
"repeats": true,
"shape": [
"number_of_atoms",
3
],
"name": "castep_ir_store",
"shape": [],
"superNames": [
"section_system_description"
"castep_section_vibrational_frequencies"
]
}, {
"description": "Compilation date (string)",
"description": "Irreducible representation in the Point Group",
"dtypeStr": "C",
"name": "castep_program_compilation_date",
"name": "castep_ir",
"shape": [],
"superNames": [
"section_run"
"castep_section_vibrational_frequencies"
]
}, {
"description": "Compilation time (string)",
"dtypeStr": "C",
"name": "castep_program_compilation_time",
"description": "-",
"dtypeStr": "f",
"name": "castep_k_path",
"shape": [],
"superNames": [
"section_run"
"section_k_band"
]
}, {
"description": "Run execution date (string)",
"description": "Maths library name",
"dtypeStr": "C",
"name": "castep_program_execution_date",
"name": "castep_maths_library",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Run execution start time (string)",
"description": "Mulliken_atom_index",
"dtypeStr": "C",
"name": "castep_program_execution_time",
"name": "castep_mulliken_atom_index",
"shape": [],
"superNames": [
"section_run"
"castep_section_population_analysis"
]
}, {
"description": "Relativity treatment in CASTEP convention",
"description": "Mulliken_atom kind",
"dtypeStr": "C",
"name": "castep_relativity_treatment_scf",
"name": "castep_mulliken_atom",
"shape": [],
"superNames": [
"castep_section_relativity_treatment"
"castep_section_population_analysis"
]
}, {
"description": "Phonon calculation method",
"description": "Mulliken_charges",
"dtypeStr": "C",
"name": "castep_phonon_method",
"name": "castep_mulliken_charge_store",
"shape": [],
"superNames": [
"castep_section_phonons"
"castep_section_population_analysis"
]
}, {
"description": "Phonon DFPT solver method",
"description": "Mulliken_charges",
"dtypeStr": "C",
"name": "castep_DFPT_solver_method",
"name": "castep_mulliken_charge",
"shape": [],
"superNames": [
"castep_section_phonons"
]
"castep_section_population_analysis"
]
}, {
"description": "Vibration Frequenices (cm-1)",
"description": "Number of iterations in phonons",
"dtypeStr": "C",
"name": "castep_vibrationl_frequencies",
"name": "castep_n_iterations_phonons",
"shape": [],
"superNames": [
"castep_section_vibrational_frequencies"
]
}, {
"description": "Vibration Frequenices (cm-1)",
"description": "Number of electrons",
"dtypeStr": "C",
"name": "castep_vibrationl_frequencies_store",
"name": "castep_number_of_electrons",
"shape": [],
"superNames": [
"castep_section_vibrational_frequencies"
"section_system"
]
}, {
"description": "Irreducible representation in the Point Group",
"description": "Temporary storing atomic positions",
"dtypeStr": "C",
"name": "castep_ir_store",
"shape": [],
"name": "castep_optimised_atom_label",
"shape": [
"number_of_atoms"
],
"superNames": [
"castep_section_vibrational_frequencies"
"section_system"
]
}, {
"description": "Irreducible representation in the Point Group",
"dtypeStr": "C",
"name": "castep_ir",
"shape": [],
"description": "Storing atomic optimised positions in fractional coordinates",
"dtypeStr": "f",
"name": "castep_optimised_atom_position",
"repeats": true,
"shape": [
"number_of_atoms",
3
],
"superNames": [
"castep_section_vibrational_frequencies"
"section_system"
]
}, {
"description": "Raman activity (A**4/amu)",
"description": "Mulliken_contribution_orbital s",
"dtypeStr": "C",
"name": "castep_raman_activity",
"name": "castep_orbital_contributions",
"shape": [],
"superNames": [
"castep_section_vibrational_frequencies"
"castep_section_population_analysis"
]
}, {
"description": "Raman activity (A**4/amu)",
"description": "Mulliken_contribution_orbital d",
"dtypeStr": "C",
"name": "castep_raman_active",
"name": "castep_orbital_d",
"shape": [],
"superNames": [
"castep_section_vibrational_frequencies"
"castep_section_population_analysis"
]
}, {
"description": "Number of iterations in phonons",
"description": "Mulliken_contribution_orbital f",
"dtypeStr": "C",
"name": "castep_n_iterations_phonons",
"name": "castep_orbital_f",
"shape": [],
"superNames": [
"castep_section_vibrational_frequencies"
"castep_section_population_analysis"
]
}, {
"description": "Raman activity (A**4/amu)",
"description": "Mulliken_contribution_orbital p",
"dtypeStr": "C",
"name": "castep_raman_activity_store",
"name": "castep_orbital_p",
"shape": [],
"superNames": [
"castep_section_vibrational_frequencies"
"castep_section_population_analysis"
]
}, {
"description": "Raman activity (A**4/amu)",
"description": "Mulliken_contribution_orbital s",
"dtypeStr": "C",
"name": "castep_raman_active_store",
"name": "castep_orbital_s",
"shape": [],
"superNames": [
"castep_section_vibrational_frequencies"
"castep_section_population_analysis"
]
}, {
"description": "IR intensities (D/A)**2/amu",
"description": "Phonon calculation method",
"dtypeStr": "C",
"name": "castep_ir_intensity",
"shape": [],
"superNames": [
"castep_section_vibrational_frequencies"
]
}, {
"description": "IR intensities (D/A)**2/amu",
"dtypeStr": "C",
"name": "castep_ir_intensity_store",
"shape": [],
"superNames": [
"castep_section_vibrational_frequencies"
]
}, {
"description": "Point group of the crystal (Schoenflies notation)",
"dtypeStr": "C",
"name": "castep_crystal_point_group",
"name": "castep_phonon_method",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Point space of the crystal",
"castep_section_phonons"
]
}, {
"description": "Compilation date (string)",
"dtypeStr": "C",
"name": "castep_space_group",
"name": "castep_program_compilation_date",
"shape": [],
"superNames": [
"section_run"
]
]
}, {
"description": "Mulliken_atom_index",
"description": "Compilation time (string)",
"dtypeStr": "C",
"name": "castep_mulliken_atom_index",
"name": "castep_program_compilation_time",
"shape": [],
"superNames": [
"castep_section_population_analysis"
]
"section_run"
]
}, {
"description": "Mulliken_atom kind",
"description": "Run execution date (string)",
"dtypeStr": "C",
"name": "castep_mulliken_atom",
"name": "castep_program_execution_date",
"shape": [],
"superNames": [
"castep_section_population_analysis"
]
"section_run"
]
}, {
"description": "Mulliken_contribution_orbital s",
"description": "Run execution start time (string)",
"dtypeStr": "C",
"name": "castep_orbital_contributions",
"name": "castep_program_execution_time",
"shape": [],
"superNames": [
"castep_section_population_analysis"
]
"section_run"
]
}, {
"description": "Mulliken_contribution_orbital s",
"description": "Raman activity (A**4/amu)",
"dtypeStr": "C",
"name": "castep_orbital_s",
"name": "castep_raman_active_store",
"shape": [],
"superNames": [
"castep_section_population_analysis"
]
"castep_section_vibrational_frequencies"
]
}, {
"description": "Mulliken_contribution_orbital p",
"description": "Raman activity (A**4/amu)",
"dtypeStr": "C",
"name": "castep_orbital_p",
"name": "castep_raman_active",
"shape": [],
"superNames": [
"castep_section_population_analysis"
]
"castep_section_vibrational_frequencies"
]
}, {
"description": "Mulliken_contribution_orbital d",
"description": "Raman activity (A**4/amu)",
"dtypeStr": "C",
"name": "castep_orbital_d",
"name": "castep_raman_activity_store",
"shape": [],
"superNames": [
"castep_section_population_analysis"
]
"castep_section_vibrational_frequencies"
]
}, {
"description": "Mulliken_contribution_orbital f",
"description": "Raman activity (A**4/amu)",
"dtypeStr": "C",
"name": "castep_orbital_f",
"name": "castep_raman_activity",
"shape": [],
"superNames": [
"castep_section_population_analysis"
]
"castep_section_vibrational_frequencies"
]
}, {
"description": "Mulliken_total_contribution",
"description": "Ramen_tensor",
"dtypeStr": "f",
"name": "castep_total_orbital",
"shape": [],
"name": "castep_ramen_tensor",
"shape": [
3,
3
],
"superNames": [
"castep_section_population_analysis"
]
"section_castep_raman_tensor"
],
"units": "(A/amu)*0.5"
}, {
"description": "Mulliken_charges",
"dtypeStr": "C",
"name": "castep_mulliken_charge_store",
"shape": [],
"superNames": [
"castep_section_population_analysis"
]
}, {
"description": "Mulliken_charges",
"description": "Relativity treatment in CASTEP convention",
"dtypeStr": "C",
"name": "castep_mulliken_charge",
"name": "castep_relativity_treatment_scf",
"shape": [],
"superNames": [
"castep_section_population_analysis"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_vibrational_frequencies",
"superNames": [
"section_run"
"castep_section_relativity_treatment"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_atom_position_optim",
"superNames": [
"section_system_description"
"section_system"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_atom_position",
"superNames": [
"section_system_description"
"section_system"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_cell_optim",
"superNames": [
"section_system_description"
"section_system"
]
}, {
"description": "-",
......@@ -648,46 +627,46 @@
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_population_analysis",
"name": "castep_section_geom_optimisation_method",
"superNames": [
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_geom_optimisation_method",
"name": "castep_section_k_band",
"superNames": [
"section_run"
"section_k_band"
]
}, {
"description": "-",
"dtypeStr": "C",
"kindStr": "type_section",
"name": "castep_section_phonons",
"name": "castep_section_k_points_1",
"shape": [],
"superNames": [
"section_run"
]
"section_k_band"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_k_band",
"name": "castep_section_k_points",
"superNames": [
"section_k_band"
]
}, {
"description": "-",
"dtypeStr": "C",
"kindStr": "type_section",
"name": "castep_section_k_points_1",
"shape": [],
"name": "castep_section_phonons",
"superNames": [
"section_k_band"
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_k_points",
"name": "castep_section_population_analysis",
"superNames": [
"section_k_band"
"section_run"
]
}, {
"description": "-",
......@@ -741,14 +720,22 @@
}, {
"description": "-",
"kindStr": "type_section",
"name": "section_castep_raman_tensor",
"name": "castep_section_van_der_Waals_parameters",
"superNames": [
"section_run"
]
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "castep_section_van_der_Waals_parameters",
"name": "castep_section_vibrational_frequencies",
"superNames": [
"section_run"
]
}, {
"description": "Point space of the crystal",
"dtypeStr": "C",
"name": "castep_space_group",
"shape": [],
"superNames": [
"section_run"
]
......@@ -768,7 +755,6 @@
"superNames": [
"section_run"
]
}, {
"description": "Temporary storing converged atom forces",
"dtypeStr": "C",
......@@ -777,36 +763,6 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "Temporary storing converged Raman susceptibility tensor",
"dtypeStr": "C",
"name": "castep_store_raman_tensor",
"shape": [],
"superNames": [
"section_castep_raman_tensor"
]
}, {
"description": "Number of electrons",
"dtypeStr": "C",
"name": "castep_number_of_electrons",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "Ramen_tensor",