detopt_data/parse_pyscf_n2.py at master · cqsl/detopt_data · GitHub

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import glob
import numpy as np
import json

from parse_pyscf import parse_pyscf

prefix = 'reference/'

if __name__ == '__main__':

    bond_lengths = []
    energies = []

    for fname in glob.glob('reference/pyscf/n2-*_ccpvdz.log'):

        E_uhf, E_ucisd, E_uccsd, E_uccsd_t, E_fci = parse_pyscf(fname)

        bond_length = float(fname.split('/')[-1].split('_')[0].replace('n2-', '').replace('-', '.'))

        bond_lengths.append(bond_length)
        energies.append([E_uhf, E_ucisd, E_uccsd, E_uccsd_t])


    bond_lengths = np.array(bond_lengths)
    energies = np.array(energies)

    perm = np.argsort(bond_lengths)

    bond_lengths = bond_lengths[perm]
    energies = energies[perm]
    E_uhf, E_ucisd, E_uccsd, E_uccsd_t = energies.T

    # import matplotlib.pyplot as plt
    # plt.plot(bond_lengths, energies, marker='.', markersize=2.0)
    # plt.ylim(-109.45, -107.75)
    # plt.legend(('E_uhf', 'E_ucisd', 'E_uccsd', 'E_uccsd_t'))

    data_pyscf = {}
    data_pyscf['r'] = bond_lengths.tolist()

    data_pyscf['uhf'] = E_uhf.tolist()
    data_pyscf['ucisd'] = E_ucisd.tolist()
    data_pyscf['uccsd'] = E_uccsd.tolist()
    data_pyscf['uccsd_t'] = E_uccsd_t.tolist()

    with open(prefix+'e_pyscf_n2_ccpvdz.json', 'w') as f:
        json.dump(data_pyscf, f)