mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-12-26 22:34:05 +01:00
28 lines
993 B
Python
28 lines
993 B
Python
|
import numpy as np
|
||
|
|
import h5py
|
||
|
|
|
||
|
|
h5file = h5py.File('dataset_zeropadded_cm.hdf5', 'r')
|
||
|
|
print(f"#cycle, det, cond_2, cond_f, norm_2, norm_f")
|
||
|
|
print(f"# 1, 2, 3, 4, 5, 6")
|
||
|
|
for key in h5file.keys():
|
||
|
|
cycle = h5file.get(key)
|
||
|
|
slater_matrix = cycle.get('slater_matrix')
|
||
|
|
slater_matrix = np.array(slater_matrix )
|
||
|
|
slater_inverse_t = cycle.get('slater_inverse_t')
|
||
|
|
|
||
|
|
slater_inverse_t = np.array(slater_inverse_t)
|
||
|
|
slater_inverse = slater_inverse_t.transpose()
|
||
|
|
slater_matrix_sq = slater_matrix[:, 0:21]
|
||
|
|
slater_inverse_sq = slater_inverse[0:21, :]
|
||
|
|
|
||
|
|
det = np.linalg.det(slater_matrix_sq)
|
||
|
|
cond_2 = np.linalg.cond(slater_inverse_sq, p=2)
|
||
|
|
cond_f = np.linalg.cond(slater_inverse_sq, p='fro')
|
||
|
|
|
||
|
|
Id_appr = np.matmul(slater_matrix_sq, slater_inverse_sq)
|
||
|
|
Err = Id_appr - np.identity(Id_appr.shape[0])
|
||
|
|
normf = np.linalg.norm(Err, ord='fro')
|
||
|
|
norm2 = np.linalg.norm(Err, ord=2)
|
||
|
|
print(f"{key[6:]}, {det}, {cond_2}, {cond_f}, {norm2}, {normf}")
|
||
|
|
h5file.close()
|