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Fixed Huckel guess

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Anthony Scemama 2017-09-13 10:04:35 +02:00
parent eed7cc8c14
commit 788b6cfe49
1 changed files with 13 additions and 12 deletions
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25
plugins/Hartree_Fock/huckel.irp.f
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@ -7,28 +7,29 @@ subroutine huckel_guess
double precision :: accu double precision :: accu
double precision :: c double precision :: c
character*(64) :: label character*(64) :: label
double precision, allocatable :: A(:,:), T(:,:)
label = "Guess" label = "Guess"
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, & c = 0.25d0 * 1.75d0
size(mo_mono_elec_integral,1), &
size(mo_mono_elec_integral,2),label,1,.false.)
TOUCH mo_coef
c = 0.5d0 * 1.75d0
allocate (A(ao_num, ao_num),T(ao_num, ao_num))
A = 0.d0
do j=1,ao_num do j=1,ao_num
do i=1,ao_num do i=1,ao_num
Fock_matrix_ao_alpha(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + & A(i,j) = c * ao_overlap(i,j) * (ao_mono_elec_integral_diag(i) + ao_mono_elec_integral_diag(j))
ao_mono_elec_integral_diag(j))
Fock_matrix_ao_beta (i,j) = Fock_matrix_ao_alpha(i,j)
enddo enddo
Fock_matrix_ao_alpha(j,j) = ao_mono_elec_integral(j,j) + ao_bi_elec_integral_alpha(j,j) A(j,j) = ao_mono_elec_integral_diag(j) + ao_bi_elec_integral_alpha(j,j)
Fock_matrix_ao_beta (j,j) = Fock_matrix_ao_alpha(j,j)
enddo 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)
! TOUCH mo_coef
TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta
mo_coef = eigenvectors_fock_matrix_mo mo_coef = eigenvectors_fock_matrix_mo
SOFT_TOUCH mo_coef SOFT_TOUCH mo_coef
call save_mos call save_mos
print *, 'E=', HF_energy print *, 'E=', HF_energy
deallocate(A,T)
end end