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62 lines
1.9 KiB
ReStructuredText
62 lines
1.9 KiB
ReStructuredText
==============
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MOGuess Module
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==============
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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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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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`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
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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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`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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Undocumented
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`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_
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overlap matrix of the ao_ortho_lowdin
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supposed to be the Identity
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`guess_mimi <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/guess_overlap.irp.f#L1>`_
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Produce `H_core` MO orbital
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`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
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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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`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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`prog_truncate_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/truncate_mos.irp.f#L1>`_
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Truncate MO set
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