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quantum_package/plugins/Hartree_Fock/huckel.irp.f
Thomas Applencourt 63055bbbce Beter doc
2015-07-06 14:18:11 +02:00

37 lines
1.0 KiB
Fortran

subroutine huckel_guess
implicit none
BEGIN_DOC
! Build the MOs using the extended Huckel model
END_DOC
integer :: i,j
double precision :: tmp_matrix(ao_num_align,ao_num),accu
double precision :: c
character*(64) :: label
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
label = "Guess"
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, &
size(mo_mono_elec_integral,1), &
size(mo_mono_elec_integral,2),label)
TOUCH mo_coef
c = 0.5d0 * 1.75d0
do j=1,ao_num
do i=1,ao_num
if (i.ne.j) then
Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral(i,i) + &
ao_mono_elec_integral(j,j))
else
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
endif
enddo
enddo
TOUCH Fock_matrix_ao
mo_coef = eigenvectors_fock_matrix_mo
SOFT_TOUCH mo_coef
call save_mos
end