Tagarray

Tagarray is entirely written by Igor Gerasimov for simple data identification.

Here we provide a simple Python script for its use.

#!/usr/bin/env python3
'''OQP mini-app'''

import os
import argparse
from signal import signal, SIGINT, SIG_DFL
import oqp
from oqp.utils import testing
from oqp.molecule import Molecule
from oqp.library import *

def setup_command_line_args():
    '''Set up command line options for the OQP mini-app'''

    parser = argparse.ArgumentParser()

    parser.add_argument("input", type=argparse.FileType('r'), help="input file name")
    parser.add_argument("-I", "--inspect", action="store_true",
                        help="Return to interactive Python console after script ends")

    parser.add_argument("--validate", action="store_true", help="Run validation tests")

    parser.add_argument(
        "--create_tests",
        action="store_true",
        help="Create validation tests' values; Please, copy these values to your input",
    )

    return parser.parse_args()

if __name__ == "__main__":

    args = setup_command_line_args()

    if args.inspect:
        os.environ['PYTHONINSPECT'] = '1'

    _, tail_path = os.path.split(args.input.name)
    project_name = tail_path.replace(".inp", "")
    log = project_name + ".log"

    if os.path.exists(log):
        os.remove(log)

    signal(SIGINT, SIG_DFL)

    oqp.set_log(log)

    mol = Molecule().from_file(args.input.name)

    # Save project_name to the config as default name
    mol.config["tests"]["project_name"] = project_name

    oqp.library.set_basis(mol)

    oqp.library.ints_1e(mol)

#   Guess: read molden / init guess
    oqp.library.guess(mol)

#   put matrix to OQP::chc_matrix_py
    mol.data["OQP::chc_matrix_py"] = np.reshape([1, 2.0, 3, 4.0, 5, 6], (2,3))

#   read inside fortran OQP::chc_matrix_py and print it to the log file
    oqp.chc_example(mol)

#   get from the written in fortran OQP::chc_matrix_f
    result = mol.data["OQP::chc_matrix_f"]

#   print in python
    print(result)

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