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28 lines
993 B
Python
28 lines
993 B
Python
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import numpy as np
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import h5py
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h5file = h5py.File('dataset_zeropadded_cm.hdf5', 'r')
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print(f"#cycle, det, cond_2, cond_f, norm_2, norm_f")
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print(f"# 1, 2, 3, 4, 5, 6")
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for key in h5file.keys():
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cycle = h5file.get(key)
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slater_matrix = cycle.get('slater_matrix')
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slater_matrix = np.array(slater_matrix )
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slater_inverse_t = cycle.get('slater_inverse_t')
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slater_inverse_t = np.array(slater_inverse_t)
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slater_inverse = slater_inverse_t.transpose()
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slater_matrix_sq = slater_matrix[:, 0:21]
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slater_inverse_sq = slater_inverse[0:21, :]
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det = np.linalg.det(slater_matrix_sq)
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cond_2 = np.linalg.cond(slater_inverse_sq, p=2)
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cond_f = np.linalg.cond(slater_inverse_sq, p='fro')
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Id_appr = np.matmul(slater_matrix_sq, slater_inverse_sq)
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Err = Id_appr - np.identity(Id_appr.shape[0])
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normf = np.linalg.norm(Err, ord='fro')
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norm2 = np.linalg.norm(Err, ord=2)
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print(f"{key[6:]}, {det}, {cond_2}, {cond_f}, {norm2}, {normf}")
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h5file.close()
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