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https://github.com/LCPQ/quantum_package
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88 lines
1.4 KiB
ReStructuredText
88 lines
1.4 KiB
ReStructuredText
.. _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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.. code:: text
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double precision, allocatable :: ao_ortho_canonical_nucl_elec_integrals (mo_num,mo_num)
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File: :file:`pot_mo_ortho_canonical_ints.irp.f`
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.. c:var:: ao_ortho_lowdin_coef
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.. code:: text
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double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
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File: :file:`mo_ortho_lowdin.irp.f`
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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
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.. c:var:: ao_ortho_lowdin_nucl_elec_integrals
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.. code:: text
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double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integrals (mo_num,mo_num)
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File: :file:`pot_mo_ortho_lowdin_ints.irp.f`
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.. c:var:: ao_ortho_lowdin_overlap
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.. code:: text
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double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
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File: :file:`mo_ortho_lowdin.irp.f`
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overlap matrix of the ao_ortho_lowdin supposed to be the Identity
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Subroutines / functions
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-----------------------
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.. c:function:: hcore_guess
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.. code:: text
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subroutine hcore_guess
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File: :file:`h_core_guess_routine.irp.f`
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Produce `H_core` MO orbital
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