qp2/man/save_one_e_dm.1

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