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43 lines
1.4 KiB
Fortran
43 lines
1.4 KiB
Fortran
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subroutine huckel_guess
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implicit none
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BEGIN_DOC
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! Build the MOs using the extended Huckel model
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END_DOC
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integer :: i,j
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double precision :: accu
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double precision :: c
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character*(64) :: label
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complex*16, allocatable :: A(:,:)
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label = "Guess"
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c = 0.5d0 * 1.75d0
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allocate (A(ao_num, ao_num))
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A = 0.d0
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do j=1,ao_num
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do i=1,ao_num
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A(i,j) = c * ao_overlap_complex(i,j) * (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
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enddo
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A(j,j) = ao_one_e_integrals_diag(j) + dble(ao_two_e_integral_alpha_complex(j,j))
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if (dabs(dimag(ao_two_e_integral_alpha_complex)) .gt. 1.0d-10) then
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stop 'diagonal elements of ao_bi_elec_integral_alpha should be real'
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endif
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enddo
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! Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
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! Fock_matrix_ao_beta (1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
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call zlacp2('X', ao_num, ao_num, A, size(A,1), &
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Fock_matrix_ao_alpha_complex, size(Fock_matrix_ao_alpha_complex,1))
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call zlacp2('X', ao_num, ao_num, A, size(A,1), &
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Fock_matrix_ao_beta_complex, size(Fock_matrix_ao_beta_complex, 1))
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! TOUCH mo_coef
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TOUCH Fock_matrix_ao_alpha_complex Fock_matrix_ao_beta_complex
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mo_coef_complex = eigenvectors_fock_matrix_mo_complex
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SOFT_TOUCH mo_coef_complex
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call save_mos
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deallocate(A)
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end
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