2019-01-25 11:39:31 +01:00
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.\" Man page generated from reStructuredText.
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2019-01-25 14:54:22 +01:00
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.TH "SAVE_ONE_E_DM" "1" "Jan 25, 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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.nr rst2man-indent-level 0
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.de1 rstReportMargin
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level \\n[rst2man-indent-level]
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level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
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-
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\\n[rst2man-indent2]
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..
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.de1 INDENT
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.\" .rstReportMargin pre:
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. RS \\$1
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. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
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. nr rst2man-indent-level +1
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.\" .rstReportMargin post:
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..
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.de UNINDENT
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. RE
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.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.nr rst2man-indent-level -1
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.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
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..
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.INDENT 0.0
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.INDENT 3.5
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programs that computes the one body density on the mo basis for alpha and beta electrons
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from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
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.sp
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Then, the global variable data_one_e_dm_alpha_mo and data_one_e_dm_beta_mo will automatically read this density in a further calculation.
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.sp
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This can be used to perform damping on the density in RS\-DFT calculation (see the density_for_dft module).
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.sp
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Needs:
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.IP \(bu 2
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\fBread_wf\fP
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Calls:
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.IP \(bu 2
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\fBroutine_save_one_e_dm()\fP
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.INDENT 2.0
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.INDENT 2.0
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Touches:
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.INDENT 0.0
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.INDENT 2.0
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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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2019-01-25 14:54:22 +01:00
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2019, A. Scemama, E. Giner
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2019-01-25 11:39:31 +01:00
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.\" Generated by docutils manpage writer.
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