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89 lines
1.8 KiB
Groff
89 lines
1.8 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "SAVE_ONE_E_DM" "1" "Jun 15, 2019" "2.0" "Quantum Package"
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.SH NAME
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save_one_e_dm \- | Quantum Package >
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..
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.INDENT 0.0
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.INDENT 3.5
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Program that computes the one body density on the MO and AO basis
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for $alpha$ and $beta$ electrons from the wave function
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stored in the \fI\%EZFIO\fP directory, and then saves it into the
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module_aux_quantities\&.
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.sp
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Then, the global variable \fBaux_quantities data_one_e_dm_alpha_mo\fP
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and \fBaux_quantities data_one_e_dm_beta_mo\fP (and the corresponding for AO)
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will automatically ! read this density in the next calculation.
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This can be used to perform damping on the density in RSDFT calculations (see
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module_density_for_dft).
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.sp
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Needs:
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\fBread_wf\fP
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Calls:
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\fBroutine_save_one_e_dm()\fP
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Touches:
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.IP \(bu 2
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\fBread_wf\fP
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.INDENT 2.0
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.SH AUTHOR
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A. Scemama, E. Giner
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.SH COPYRIGHT
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2019, A. Scemama, E. Giner
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.\" Generated by docutils manpage writer.
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