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165 lines
2.7 KiB
ReStructuredText
165 lines
2.7 KiB
ReStructuredText
.. _module_mo_guess:
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.. program:: mo_guess
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.. default-role:: option
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========
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mo_guess
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========
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Guess for |MOs|.
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Providers
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---------
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.. c:var:: ao_ortho_canonical_nucl_elec_integrals
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File : :file:`mo_guess/pot_mo_ortho_canonical_ints.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_ortho_canonical_nucl_elec_integrals (mo_num,mo_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_n_e`
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* :c:data:`ao_num`
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* :c:data:`ao_ortho_canonical_coef`
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* :c:data:`mo_num`
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.. c:var:: ao_ortho_lowdin_coef
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File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
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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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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_overlap`
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* :c:data:`lin_dep_cutoff`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
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* :c:data:`ao_ortho_lowdin_overlap`
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.. c:var:: ao_ortho_lowdin_nucl_elec_integrals
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File : :file:`mo_guess/pot_mo_ortho_lowdin_ints.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integrals (mo_num,mo_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_n_e`
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* :c:data:`ao_num`
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* :c:data:`ao_ortho_lowdin_coef`
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* :c:data:`mo_num`
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.. c:var:: ao_ortho_lowdin_overlap
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File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
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overlap matrix of the ao_ortho_lowdin
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supposed to be the Identity
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_ortho_lowdin_coef`
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* :c:data:`ao_overlap`
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Subroutines / functions
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-----------------------
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.. c:function:: hcore_guess:
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File : :file:`mo_guess/h_core_guess_routine.irp.f`
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.. code:: fortran
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subroutine hcore_guess
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Produce `H_core` MO orbital
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`mo_coef`
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* :c:data:`mo_label`
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* :c:data:`mo_num`
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* :c:data:`mo_one_e_integrals`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`mo_as_eigvectors_of_mo_matrix`
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* :c:func:`nullify_small_elements`
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* :c:func:`save_mos`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`mo_coef`
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* :c:data:`mo_label`
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