2018-11-20 11:33:07 +01:00
.. _moguess:
.. program :: moguess
.. default-role :: option
=======
MOGuess
=======
Guess for |MOs|.
2018-11-26 13:45:32 +01:00
Providers
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.. c:var :: ao_ortho_canonical_nucl_elec_integral
.. code :: text
double precision, allocatable :: ao_ortho_canonical_nucl_elec_integral (mo_tot_num,mo_tot_num)
File: :file: `pot_mo_ortho_canonical_ints.irp.f`
.. c:var :: ao_ortho_lowdin_coef
.. code :: text
double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
File: :file: `mo_ortho_lowdin.irp.f`
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
.. c:var :: ao_ortho_lowdin_nucl_elec_integral
.. code :: text
double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integral (mo_tot_num,mo_tot_num)
File: :file: `pot_mo_ortho_lowdin_ints.irp.f`
.. c:var :: ao_ortho_lowdin_overlap
.. code :: text
double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
File: :file: `mo_ortho_lowdin.irp.f`
overlap matrix of the ao_ortho_lowdin supposed to be the Identity
Subroutines / functions
-----------------------
.. c:function :: hcore_guess
.. code :: text
subroutine hcore_guess
File: :file: `h_core_guess_routine.irp.f`
Produce `H_core`
