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15 lines
442 B
Fortran
15 lines
442 B
Fortran
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program save_ortho_mos
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implicit none
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BEGIN_DOC
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! Save orthonormalized MOs in the EZFIO.
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!
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! This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
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!
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! and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`.
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!
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! Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
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END_DOC
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call orthonormalize_mos
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call save_mos
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end
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