vasp-ir

#!/usr/bin/env python


# -------
# Imports
# -------

from argparse import ArgumentParser;

from SpectroscoPy.Utilities import EigenvectorsToEigendisplacements;

from SpectroscoPy.Interfaces.VASP import ParseOUTCAR;

from SpectroscoPy.CLI.Parser import UpdateParser, PostProcessArgs;
from SpectroscoPy.CLI.Runtime import RunMode_IR;


# ----
# Main
# ----

if __name__ == "__main__":
    # Parse command-line arguments.

    parser = ArgumentParser(
        description = "Simulate IR spectra from VASP phonon-frequency and Born-charge calculations"
        );

    # Add input-files argument group.

    group = parser.add_argument_group("Input files");

    group.add_argument(
        "--outcar_freq",
        metavar = "<file_path>",
        type = str, dest = "OUTCARFreqPath",
        default = "OUTCAR",
        help = "OUTCAR file to read frequencies and eigenvectors from (default: OUTCAR)"
        );

    group.add_argument(
        "--outcar_born",
        metavar = "<file_path>",
        type = str, dest = "OUTCARBornPath",
        default = "OUTCAR",
        help = "OUTCAR file to read Born charges from (default: OUTCAR)"
        );

    # Add standard arguments groups.

    UpdateParser(parser, 'ir');

    # Parse and process arguments.

    args = parser.parse_args();

    PostProcessArgs(args, 'ir');

    # Read input files.

    outcarData = None;

    if args.OUTCARFreqPath == args.OUTCARBornPath:
        outcarData = ParseOUTCAR(
            args.OUTCARFreqPath, extractList = ['atomic_masses', 'phonon_modes', 'born_charges']
            );
    else:
        outcarData = ParseOUTCAR(
            args.OUTCARFreqPath, extractList = ['atomic_masses', 'phonon_modes']
            );

        outcarData2 = ParseOUTCAR(
            args.OUTCARBornPath, extractList = ['born_charges']
            );

        outcarData['born_charges'] = outcarData2['born_charges'];

    # Convert eigenvectors to eigendisplacements.

    frequencySets, eigenvectors = outcarData['phonon_modes'];

    eigendisplacements = EigenvectorsToEigendisplacements(
        eigenvectors, outcarData['atomic_masses']
        );

    # Pass the input data to RunMode_IR() for processing.

    RunMode_IR(
        frequencySets[2], 'inv_cm', eigendisplacements, outcarData['born_charges'], args
        );