Commit 241ad2b3 authored by Daria Tomecka's avatar Daria Tomecka
Browse files

wien2k: cleanup

parent 6cdaccbe
......@@ -8,7 +8,7 @@ import wien2k_parser_struct, wien2k_parser_in0, wien2k_parser_in1c, wien2k_pars
################################################################
# This is the parser for the main output file (.scp) of WIEN2k.
# This is the parser for the main output file (.scf) of WIEN2k.
################################################################
......
import sys, os, os.path
baseDir = os.path.dirname(os.path.abspath(__file__))
commonDir = os.path.normpath(os.path.join(baseDir,"../../../../python-common/common/python"))
if not commonDir in sys.path:
sys.path.insert(0, commonDir)
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the wien2k parser. All names are expected to start with x_wien2k_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "position of atom x in internal units",
"dtypeStr": "f",
"name": "x_wien2k_atom_pos_x",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
}, {
"description": "position of atom y in internal units",
"dtypeStr": "f",
"name": "x_wien2k_atom_pos_y",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
}, {
"description": "position of atom z in internal units",
"dtypeStr": "f",
"name": "x_wien2k_atom_pos_z",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
},{
"description": "name of atom, labelling non-equvalent atoms",
"dtypeStr": "C",
"name": "x_wien2k_atom_name",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
},{
"description": "number of radial mesh points",
"dtypeStr": "i",
"name": "x_wien2k_NPT",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
},{
"description": "atomic sphere radius (muffin-tin radius)",
"dtypeStr": "f",
"name": "x_wien2k_RMT",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
},{
"description": "first radial mesh point",
"dtypeStr": "f",
"name": "x_wien2k_R0",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
},{
"description": "atomic number Z",
"dtypeStr": "f",
"name": "x_wien2k_atomic_number_Z",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
}, {
"description": "header (labels) of wien2k.",
"kindStr": "type_section",
"name": "x_wien2k_header",
"superNames": [
"section_run"
]
}, {
"description": "scf iteration number",
"dtypeStr": "i",
"name": "x_wien2k_iteration_number",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "number of inequivalent atoms in the unit cell",
"dtypeStr": "i",
"name": "x_wien2k_nonequiv_atoms",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "number of independent atoms in the cell",
"dtypeStr": "i",
"name": "x_wien2k_number_of_independent_atoms",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "exchange correlation potential option",
"dtypeStr": "i",
"name": "x_wien2k_potential_option",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "Release date of wien2k.",
"dtypeStr": "C",
"name": "x_wien2k_release_date",
"shape": [],
"superNames": [
"x_wien2k_header"
]
}, {
"description": "section containing a class of equivalent atoms",
"kindStr": "type_section",
"name": "x_wien2k_section_equiv_atoms",
"superNames": [
"section_system"
]
}, {
"description": "user given name for this system given in the struct file",
"dtypeStr": "C",
"name": "x_wien2k_system_nameIn",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "user given name for this system",
"dtypeStr": "C",
"name": "x_wien2k_system_name",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "relativistic or nonrelativistic calculation mode",
"dtypeStr": "C",
"name": "x_wien2k_calc_mode",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "unit cell parameters - a",
"dtypeStr": "f",
"name": "x_wien2k_unit_cell_param_a",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "unit cell parameters - b",
"dtypeStr": "f",
"name": "x_wien2k_unit_cell_param_b",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "unit cell parameters - c",
"dtypeStr": "f",
"name": "x_wien2k_unit_cell_param_c",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "unit cell parameters - alfa",
"dtypeStr": "f",
"name": "x_wien2k_angle_between_unit_axis_alfa",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "unit cell parameters - beta",
"dtypeStr": "f",
"name": "x_wien2k_angle_between_unit_axis_beta",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "unit cell parameters - gamma",
"dtypeStr": "f",
"name": "x_wien2k_angle_between_unit_axis_gamma",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "total number of atoms in the cell",
"dtypeStr": "i",
"name": "x_wien2k_total_atoms",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "lattice parameter a in this calculation",
"dtypeStr": "f",
"name": "x_wien2k_lattice_const_a",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "lattice parameter b in this calculation",
"dtypeStr": "f",
"name": "x_wien2k_lattice_const_b",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "lattice parameter c in this calculation",
"dtypeStr": "f",
"name": "x_wien2k_lattice_const_c",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "unit cell volume",
"dtypeStr": "f",
"name": "x_wien2k_unit_cell_volume",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "bohr^3"
}, {
"description": "total energy",
"dtypeStr": "f",
"name": "x_wien2k_total_ene",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "Ry"
}, {
"description": "Fermi energy",
"dtypeStr": "f",
"name": "x_wien2k_fermi_ene",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "Ry"
}, {
"description": "energy gap in Ry",
"dtypeStr": "f",
"name": "x_wien2k_ene_gap_Ry",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "Ry"
}, {
"description": "energy gap in eV",
"dtypeStr": "f",
"name": "x_wien2k_ene_gap_eV",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "eV"
}, {
"description": "matrix size",
"dtypeStr": "i",
"name": "x_wien2k_matrix_size",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "rkm",
"dtypeStr": "f",
"name": "x_wien2k_rkm",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "LOs",
"dtypeStr": "i",
"name": "x_wien2k_LOs",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "total magnetic moment in cell",
"dtypeStr": "f",
"name": "x_wien2k_mmtot",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "magnetic moment in the interstital region",
"dtypeStr": "f",
"name": "x_wien2k_mmint",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "magnetic moment inside the sphere",
"dtypeStr": "f",
"name": "x_wien2k_mmi001",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): |F|",
"dtypeStr": "f",
"name": "x_wien2k_for_abs",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): Fx",
"dtypeStr": "f",
"name": "x_wien2k_for_x",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): Fy",
"dtypeStr": "f",
"name": "x_wien2k_for_y",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "force on atom xx in mRy/bohr (in the local (for each atom) cartesian coordinate system): Fz",
"dtypeStr": "f",
"name": "x_wien2k_for_z",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in the same way as the atomic positions are specified)): Fx",
"dtypeStr": "f",
"name": "x_wien2k_for_x_gl",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in the same way as the atomic positions are specified)): Fy",
"dtypeStr": "f",
"name": "x_wien2k_for_y_gl",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "force on atom xx in mRy/bohr (in the global coordinate system of the unit cell (in the same way as the atomic positions are specified)): Fz",
"dtypeStr": "f",
"name": "x_wien2k_for_z_gl",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "number of atom, labelling atoms",
"dtypeStr": "C",
"name": "x_wien2k_atom_nr",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "number of sphere, labelling spheres",
"dtypeStr": "C",
"name": "x_wien2k_sphere_nr",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "total difference charge density for atom xx between last 2 iterations",
"dtypeStr": "f",
"name": "x_wien2k_tot_diff_charge",
"repeats": true,
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "total interstitial charge",
"dtypeStr": "f",
"name": "x_wien2k_tot_int_charge",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "Version of WIEN2k.",
"dtypeStr": "C",
"name": "x_wien2k_version",
"shape": [],
"superNames": [
"x_wien2k_header"
]
}]
}
{
"type": "nomad_meta_info_1_0",
"description": "meta info used by the wien2k parser. All names are expected to start with x_wien2k_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "position of atom x in internal units",
"dtypeStr": "f",
"name": "x_wien2k_atom_pos_x",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
}, {
"description": "position of atom y in internal units",
"dtypeStr": "f",
"name": "x_wien2k_atom_pos_y",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
}, {
"description": "position of atom z in internal units",
"dtypeStr": "f",
"name": "x_wien2k_atom_pos_z",
"repeats": true,
"shape": [],
"superNames": [
"x_wien2k_section_equiv_atoms"
]
}, {
"description": "header (labels) of wien2k.",
"kindStr": "type_section",
"name": "x_wien2k_header",
"superNames": [
"section_run"
]
}, {
"description": "scf iteration number",
"dtypeStr": "i",
"name": "x_wien2k_iteration_number",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "number of inequivalent atoms in the unit cell",
"dtypeStr": "i",
"name": "x_wien2k_nonequiv_atoms",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "number of independent atoms in the cell",
"dtypeStr": "i",
"name": "x_wien2k_number_of_independent_atoms",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "exchange correlation potential option",
"dtypeStr": "i",
"name": "x_wien2k_potential_option",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "Release date of wien2k.",
"dtypeStr": "C",
"name": "x_wien2k_release_date",
"shape": [],
"superNames": [
"x_wien2k_header"
]
}, {
"description": "section containing a class of equivalent atoms",
"kindStr": "type_section",
"name": "x_wien2k_section_equiv_atoms",
"superNames": [
"section_system"
]
}, {
"description": "user given name for this system given in the struct file",
"dtypeStr": "C",
"name": "x_wien2k_system_nameIn",
"shape": [],
"superNames": [
"section_system"
]
}, {
"description": "user given name for this system",
"dtypeStr": "C",
"name": "x_wien2k_system_name",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "total number of atoms in the cell",
"dtypeStr": "i",
"name": "x_wien2k_total_atoms",
"shape": [],
"superNames": [
"section_scf_iteration"
]
}, {
"description": "unit cell volume",
"dtypeStr": "f",
"name": "x_wien2k_unit_cell_volume",
"shape": [],
"superNames": [
"section_scf_iteration"
],
"units": "m^3"
}, {
"description": "Version of wien2k.",
"dtypeStr": "C",
"name": "x_wien2k_version",
"shape": [],