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added complex huckel

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This commit is contained in:
Kevin Gasperich 2020-01-24 07:57:38 -06:00
parent bcc23bf47f
commit 3b63d807fc
1 changed files with 42 additions and 0 deletions
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src/scf_utils/huckel_complex.irp.f Normal file
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subroutine huckel_guess
implicit none
BEGIN_DOC
! Build the MOs using the extended Huckel model
END_DOC
integer :: i,j
double precision :: accu
double precision :: c
character*(64) :: label
complex*16, allocatable :: A(:,:)
label = "Guess"
c = 0.5d0 * 1.75d0
allocate (A(ao_num, ao_num))
A = 0.d0
do j=1,ao_num
do i=1,ao_num
A(i,j) = c * ao_overlap_complex(i,j) * (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
enddo
A(j,j) = ao_one_e_integrals_diag(j) + dble(ao_two_e_integral_alpha_complex(j,j))
if (dabs(dimag(ao_two_e_integral_alpha_complex)) .gt. 1.0d-10) then
stop 'diagonal elements of ao_bi_elec_integral_alpha should be real'
endif
enddo
! Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
! Fock_matrix_ao_beta (1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
call zlacp2('X', ao_num, ao_num, A, size(A,1), &
Fock_matrix_ao_alpha_complex, size(Fock_matrix_ao_alpha_complex,1))
call zlacp2('X', ao_num, ao_num, A, size(A,1), &
Fock_matrix_ao_beta_complex, size(Fock_matrix_ao_beta_complex, 1))
! TOUCH mo_coef
TOUCH Fock_matrix_ao_alpha_complex Fock_matrix_ao_beta_complex
mo_coef_complex = eigenvectors_fock_matrix_mo_complex
SOFT_TOUCH mo_coef_complex
call save_mos
deallocate(A)
end