QuantumPackage/man/molden.1

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.TH "MOLDEN" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.SH NAME
molden \-  | Quantum Package >
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Produces a Molden file
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\fBezfio_filename\fP
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\fBwrite_ao_basis()\fP
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\fBwrite_geometry()\fP
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\fBwrite_intro_gamess()\fP
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\fBwrite_mo_basis()\fP
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.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
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Initial commit 2019-01-25 11:39:31 +01:00			`.\" Man page generated from reStructuredText.`
			`.`
Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison 2019-02-22 19:19:58 +01:00			`.TH "MOLDEN" "1" "Feb 06, 2019" "2.0" "Quantum Package"`
Initial commit 2019-01-25 11:39:31 +01:00			`.SH NAME`
			`molden \- \| Quantum Package >`
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			`.INDENT 0.0`
			`.INDENT 3.5`
Warnings in documentation 2019-01-29 15:40:00 +01:00			`Produces a Molden file`
Initial commit 2019-01-25 11:39:31 +01:00			`.sp`
			`Needs:`
			`.INDENT 0.0`
			`.INDENT 2.0`
			`.IP \(bu 2`
Included documentation 2019-01-25 14:54:22 +01:00			`\fBezfio_filename\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.UNINDENT`
			`.INDENT 2.0`
			`.UNINDENT`
			`.INDENT 2.0`
			`.UNINDENT`
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			`.sp`
Included documentation 2019-01-25 14:54:22 +01:00			`Calls:`
Initial commit 2019-01-25 11:39:31 +01:00			`.INDENT 0.0`
			`.INDENT 2.0`
			`.IP \(bu 2`
Included documentation 2019-01-25 14:54:22 +01:00			`\fBwrite_ao_basis()\fP`
			`.IP \(bu 2`
			`\fBwrite_geometry()\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.UNINDENT`
			`.INDENT 2.0`
Included documentation 2019-01-25 14:54:22 +01:00			`.IP \(bu 2`
			`\fBwrite_intro_gamess()\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.UNINDENT`
			`.INDENT 2.0`
Included documentation 2019-01-25 14:54:22 +01:00			`.IP \(bu 2`
			`\fBwrite_mo_basis()\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.UNINDENT`
			`.UNINDENT`
			`.UNINDENT`
			`.UNINDENT`
			`.SH AUTHOR`
			`A. Scemama, E. Giner`
			`.SH COPYRIGHT`
Included documentation 2019-01-25 14:54:22 +01:00			`2019, A. Scemama, E. Giner`
Initial commit 2019-01-25 11:39:31 +01:00			`.\" Generated by docutils manpage writer.`
			`.`