httk.iface.vasp_if module¶
- httk.iface.vasp_if.get_computation_info(ioa)[source]¶
Finds the VASP version number, values of ENCUT, # of kpoints from the OUTCAR.
- httk.iface.vasp_if.poscar_to_strs(fio, included_decimals='')[source]¶
- Parses a file on VASPs POSCAR format. Returns
(cell, scale, vol, coords, coords_reduced, counts, occupations, comment)
- where
cell: 3x3 nested list of strings designating the cell scale: string representing the overall scale of the cell vol: string representing the volume of the cell (only one of scale and vol will be set, the other one = None) coords: Nx3 nested list of strings designating the coordinates coords_reduced: bool, true = coords are given in reduced coordinate (in vasp D or Direct), false = coords are given in cartesian coordinates counts: how many atoms of each type occupations: which species of each atom type (integers), or -1, … -N if no species are given. comment: the comment string given at the top of the file
- httk.iface.vasp_if.poscar_to_structure(f, included_decimals='', structure_class=<class 'httk.atomistic.structure.Structure'>)[source]¶
- httk.iface.vasp_if.prepare_single_run(dirpath, struct, poscarspath=None, template='t:/vasp/single/static', overwrite=False)[source]¶
- httk.iface.vasp_if.read_wavecar(file, gamma_mode='x', wavefunc_prec=None)[source]¶
Reads the information in a VASP WAVECAR file into a PlaneWaveFunctions object.
Input file: File-like object or io adapter pointing to WAVECAR file gamma_mode: Reduction axis in the gamma-point format
Return PlaneWaveObject acting as proxy for the WAVECAR file
- httk.iface.vasp_if.rotation_matrix(axis, theta)[source]¶
Return the rotation matrix associated with counterclockwise rotation about the given axis by theta radians.
- Parameters:
axis
theta
- httk.iface.vasp_if.structure_to_poscar(f, struct, fix_negative_determinant=False, comment=None, primitive_cell=True)[source]¶
- httk.iface.vasp_if.write_kpoints_file(fio, kpoints, comment=None, mp=True, gamma_centered=False)[source]¶
- httk.iface.vasp_if.write_poscar(fio, cell, coords, coords_reduced, counts, occupations, comment='Comment', scale='1', vol=None)[source]¶
Writes a file on VASPs POSCAR format. Where it says string below, any type that works with str(x) is also ok.
- Input arguments
f: file stream to put output on cell: 3x3 nested list of strings designating the cell coords: Nx3 nested list of strings designating the coordinates coords_reduced: bool, true = coords are given in reduced coordinate (in vasp D or Direct), false = coords are given in cartesian coordinates counts: how many atoms of each type occupations: which species of each atom type comment: (optional) the comment string given at the top of the file scale: (optional) string representing the overall scale of the cell vol: string representing the volume of the cell (only one of scale and vol can be set)
- httk.iface.vasp_if.write_wavecar(file_wrapper, planewaves, bands=None, spins=None, ikpts=None, format=None, gamma_half='x', keep_records=False)[source]¶
Writes a PlaneWaveFunctions object to specified file.
Optional arguments are for writing a subset of the plane-wave object, limiting the new file to certain spin-components, k-points or bands. Writing to gamma format or standard format can be specified, when possible.
Input file_wrapper: Filename or file object to new file (will be closed and opened in binary read mode if necessary) planewaves: PlaneWaveFunctions object to copy to file spins: Indices of spin components to write, default is all, counting from 1 ikpts: Indices of k-points to write, default is all, counting from 1 bands: Indices of bands to write, default is all, counting from 1 format: Output format. Either ‘std’ or ‘gamma’, default is same format as planewaves object gamma_half: If writing to gamma format, change the axis of reduction, either ‘z’ or ‘x’ keep_records: If True, the coefficients will be written while keeping their positions in the binary file.
If only selection of coeffs are to be written, all other coefficients will be set to zero.