/
import_data.py
35 lines (31 loc) · 1.18 KB
/
import_data.py
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#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
import numpy as np
from data import coeff_data, dip_data, eri_data, orben_data
def import_data():
n_orbs_alpha = n_bas = 7
n_orbs = 2 * n_orbs_alpha
data = {
"n_orbs_alpha": n_orbs_alpha,
"n_bas": n_bas,
"energy_scf": -7.4959319286025718e+01,
"restricted": True,
"threshold": 1e-12,
"spin_multiplicity": 1,
"multipoles": {
"elec_0": -10,
"nuclear_0": 10,
"nuclear_1": np.array([1.693194615993441, 0.,
1.196196642772152]),
"elec_1": np.array(dip_data).reshape(3, n_bas, n_bas)
},
}
data["occupation_f"] = np.array(5 * [1] + [0, 0] + 5 * [1] + [0, 0.])
data["orbcoeff_fb"] = np.array(coeff_data).reshape((n_orbs, n_bas))
data["orben_f"] = np.array(orben_data).reshape((n_orbs))
data["eri_ffff"] = np.array(eri_data).reshape((n_orbs, n_orbs,
n_orbs, n_orbs))
data["fock_ff"] = np.zeros((n_orbs, n_orbs))
for i in range(n_orbs):
data["fock_ff"][i, i] = orben_data[i]
return data