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mini modif

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This commit is contained in:
Abdallah Ammar 2024-12-06 15:57:35 +01:00
parent ba5da9536a
commit ce1882cd4e
1 changed files with 1 additions and 2 deletions
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PyDuck.py
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@ -162,8 +162,7 @@ else:
eri_mmap = np.memmap(output_file_path, dtype='float64', mode='w+', shape=eri_shape) eri_mmap = np.memmap(output_file_path, dtype='float64', mode='w+', shape=eri_shape)
mol.intor('int2e', out=eri_mmap) mol.intor('int2e', out=eri_mmap)
for i in range(norb): for i in range(norb):
transposed_chunk = eri_mmap[i, :, :, :].transpose(1, 0, 2) eri_mmap[i, :, :, :] = eri_mmap[i, :, :, :].transpose(1, 0, 2)
eri_mmap[i, :, :, :] = transposed_chunk
eri_mmap.flush() eri_mmap.flush()
del eri_mmap del eri_mmap
else: else: