mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 13:43:40 +02:00
161 lines
2.6 KiB
ReStructuredText
161 lines
2.6 KiB
ReStructuredText
![]() |
.. _module_mo_guess:
|
||
|
|
||
|
.. program:: mo_guess
|
||
|
|
||
|
.. default-role:: option
|
||
|
|
||
|
========
|
||
|
mo_guess
|
||
|
========
|
||
|
|
||
|
Guess for |MOs|.
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
Providers
|
||
|
---------
|
||
|
|
||
|
.. c:var:: ao_ortho_canonical_nucl_elec_integrals
|
||
|
|
||
|
|
||
|
File : :file:`mo_guess/pot_mo_ortho_canonical_ints.irp.f`
|
||
|
|
||
|
.. code:: fortran
|
||
|
|
||
|
double precision, allocatable :: ao_ortho_canonical_nucl_elec_integrals (mo_num,mo_num)
|
||
|
|
||
|
|
||
|
|
||
|
Needs:
|
||
|
|
||
|
.. hlist::
|
||
|
:columns: 3
|
||
|
|
||
|
* :c:data:`ao_integrals_n_e`
|
||
|
* :c:data:`ao_num`
|
||
|
* :c:data:`ao_ortho_canonical_coef`
|
||
|
* :c:data:`mo_num`
|
||
|
|
||
|
|
||
|
|
||
|
.. c:var:: ao_ortho_lowdin_coef
|
||
|
|
||
|
|
||
|
File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
|
||
|
|
||
|
.. code:: fortran
|
||
|
|
||
|
double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
|
||
|
|
||
|
|
||
|
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
|
||
|
|
||
|
Needs:
|
||
|
|
||
|
.. hlist::
|
||
|
:columns: 3
|
||
|
|
||
|
* :c:data:`ao_num`
|
||
|
* :c:data:`ao_overlap`
|
||
|
|
||
|
Needed by:
|
||
|
|
||
|
.. hlist::
|
||
|
:columns: 3
|
||
|
|
||
|
* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
|
||
|
* :c:data:`ao_ortho_lowdin_overlap`
|
||
|
|
||
|
|
||
|
.. c:var:: ao_ortho_lowdin_nucl_elec_integrals
|
||
|
|
||
|
|
||
|
File : :file:`mo_guess/pot_mo_ortho_lowdin_ints.irp.f`
|
||
|
|
||
|
.. code:: fortran
|
||
|
|
||
|
double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integrals (mo_num,mo_num)
|
||
|
|
||
|
|
||
|
|
||
|
Needs:
|
||
|
|
||
|
.. hlist::
|
||
|
:columns: 3
|
||
|
|
||
|
* :c:data:`ao_integrals_n_e`
|
||
|
* :c:data:`ao_num`
|
||
|
* :c:data:`ao_ortho_lowdin_coef`
|
||
|
* :c:data:`mo_num`
|
||
|
|
||
|
|
||
|
|
||
|
.. c:var:: ao_ortho_lowdin_overlap
|
||
|
|
||
|
|
||
|
File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
|
||
|
|
||
|
.. code:: fortran
|
||
|
|
||
|
double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
|
||
|
|
||
|
|
||
|
overlap matrix of the ao_ortho_lowdin
|
||
|
supposed to be the Identity
|
||
|
|
||
|
Needs:
|
||
|
|
||
|
.. hlist::
|
||
|
:columns: 3
|
||
|
|
||
|
* :c:data:`ao_num`
|
||
|
* :c:data:`ao_ortho_lowdin_coef`
|
||
|
* :c:data:`ao_overlap`
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
Subroutines / functions
|
||
|
-----------------------
|
||
|
|
||
|
.. c:function:: hcore_guess:
|
||
|
|
||
|
|
||
|
File : :file:`mo_guess/h_core_guess_routine.irp.f`
|
||
|
|
||
|
.. code:: fortran
|
||
|
|
||
|
subroutine hcore_guess
|
||
|
|
||
|
|
||
|
Produce `H_core` MO orbital
|
||
|
|
||
|
Needs:
|
||
|
|
||
|
.. hlist::
|
||
|
:columns: 3
|
||
|
|
||
|
* :c:data:`mo_label`
|
||
|
* :c:data:`mo_one_e_integrals`
|
||
|
* :c:data:`mo_coef`
|
||
|
|
||
|
Calls:
|
||
|
|
||
|
.. hlist::
|
||
|
:columns: 3
|
||
|
|
||
|
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||
|
* :c:func:`save_mos`
|
||
|
|
||
|
Touches:
|
||
|
|
||
|
.. hlist::
|
||
|
:columns: 3
|
||
|
|
||
|
* :c:data:`mo_coef`
|
||
|
* :c:data:`mo_label`
|
||
|
|