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.. | ||
.gitignore | ||
H_CORE_guess.irp.f | ||
mo_ortho_lowdin.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
pot_mo_ortho_lowdin_ints.irp.f | ||
README.rst | ||
tree_dependency.png |
============== MOGuess Module ============== Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. .. image:: tree_dependency.png * `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_ matrix of the coefficients of the mos generated by the orthonormalization by the S^{-1/2} canonical transformation of the aos ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital `ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_ Undocumented `ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_ overlap matrix of the ao_ortho_lowdin supposed to be the Identity `h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_ Undocumented