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trexio/python/test/benzene_data.py

46 lines
1.4 KiB
Python

# for the nucleus group
nucleus_num = 12
point_group = 'D6h'
nucleus_label = ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H']
nucleus_charge = [6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.]
nucleus_coord = [
[ 0.00000000 , 1.39250319 , 0.00000000 ],
[-1.20594314 , 0.69625160 , 0.00000000 ],
[-1.20594314 , -0.69625160 , 0.00000000 ],
[ 0.00000000 , -1.39250319 , 0.00000000 ],
[ 1.20594314 , -0.69625160 , 0.00000000 ],
[ 1.20594314 , 0.69625160 , 0.00000000 ],
[-2.14171677 , 1.23652075 , 0.00000000 ],
[-2.14171677 , -1.23652075 , 0.00000000 ],
[ 0.00000000 , -2.47304151 , 0.00000000 ],
[ 2.14171677 , -1.23652075 , 0.00000000 ],
[ 2.14171677 , 1.23652075 , 0.00000000 ],
[ 0.00000000 , 2.47304151 , 0.00000000 ],
]
# for the basis_nucleus_index
basis_shell_num = 24
nucleus_index = [i for i in range(basis_shell_num)]
# for sparse AO_INT_2E
ao_num = 600
# prepare the sparse data representation
num_integrals = 100
indices = [i for i in range(num_integrals*4)]
values = [(3.14 + float(i)) for i in range(num_integrals)]
# for determinants
mo_num = 150
int64_num = int((mo_num - 1)/64 + 1)
# prepate the CI data
det_num = 2000
dets = [i for i in range(det_num * int64_num * 2)]
coeffs = [float(i/det_num) for i in range(det_num)]
coeffs_s2 = [float(i*2/det_num) for i in range(det_num)]
det_test = [1, 2, 3, 2, 1, 3]