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.TH "SAVE_ORTHO_MOS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.SH NAME
save_ortho_mos \-  | Quantum Package >
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.INDENT 3.5
Save orthonormalized MOs in the EZFIO.
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This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
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and perform a Lowdin orthonormalization : MO_{new} = S^{\-1/2} MO_{guess}\&.
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Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
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Calls:
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.IP \(bu 2
\fBorthonormalize_mos()\fP
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.IP \(bu 2
\fBsave_mos()\fP
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Touches:
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.IP \(bu 2
\fBmo_coef\fP
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.IP \(bu 2
\fBmo_label\fP
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.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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