2014-04-17 23:50:51 +02:00
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==============
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MOGuess Module
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==============
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2014-04-26 01:18:26 +02:00
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Needed Modules
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==============
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2015-07-28 16:45:45 +02:00
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.. Do not edit this section It was auto-generated
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2015-06-04 12:15:54 +02:00
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.. by the `update_README.py` script.
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2014-04-26 01:18:26 +02:00
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2015-06-04 12:15:54 +02:00
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.. image:: tree_dependency.png
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2015-05-12 10:39:49 +02:00
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2015-05-12 10:55:40 +02:00
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* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
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2014-04-26 01:18:26 +02:00
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2015-07-28 17:02:00 +02:00
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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2016-09-22 12:15:20 +02:00
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`ao_ortho_canonical_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_canonical_ints.irp.f#L1>`_
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Undocumented
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`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L1>`_
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2014-05-13 13:57:58 +02:00
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matrix of the coefficients of the mos generated by the
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orthonormalization by the S^{-1/2} canonical transformation of the aos
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ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
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2014-06-25 14:58:58 +02:00
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`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_
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2014-05-21 18:35:14 +02:00
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Undocumented
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2014-05-13 13:57:58 +02:00
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2017-10-27 12:20:00 +02:00
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`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L25>`_
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2015-06-04 12:15:54 +02:00
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overlap matrix of the ao_ortho_lowdin
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supposed to be the Identity
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2019-02-05 21:59:26 +01:00
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`h_core_guess_prog <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
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2015-07-03 15:07:24 +02:00
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Produce `H_core` MO orbital
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output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
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2014-05-13 13:57:58 +02:00
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2015-07-15 11:00:23 +02:00
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`hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_
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Produce `H_core` MO orbital
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