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141 lines
5.1 KiB
Fortran
141 lines
5.1 KiB
Fortran
subroutine huckel_guess_complex
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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_complex(i) + ao_one_e_integrals_diag_complex(j))
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enddo
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A(j,j) = ao_one_e_integrals_diag_complex(j) + dble(ao_two_e_integral_alpha_complex(j,j))
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if (dabs(dimag(ao_two_e_integral_alpha_complex(j,j))) .gt. 1.0d-10) then
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stop 'diagonal elements of ao_two_e_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 zlacpy('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 zlacpy('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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!============================================!
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! !
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! kpts !
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! !
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!============================================!
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subroutine huckel_guess_kpts
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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,k
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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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do k=1,kpt_num
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A = (0.d0,0.d0)
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do j=1,ao_num_per_kpt
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do i=1,ao_num_per_kpt
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A(i,j) = c * ao_overlap_kpts(i,j,k) * (ao_one_e_integrals_diag_kpts(i,k) + ao_one_e_integrals_diag_kpts(j,k))
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enddo
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A(j,j) = ao_one_e_integrals_diag_kpts(j,k) + dble(ao_two_e_integral_alpha_kpts(j,j,k))
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if (dabs(dimag(ao_two_e_integral_alpha_kpts(j,j,k))) .gt. 1.0d-10) then
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stop 'diagonal elements of ao_two_e_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 zlacpy('X', ao_num_per_kpt, ao_num_per_kpt, A, size(A,1), &
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Fock_matrix_ao_alpha_kpts(:,:,k), size(Fock_matrix_ao_alpha_kpts,1))
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call zlacpy('X', ao_num_per_kpt, ao_num_per_kpt, A, size(A,1), &
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Fock_matrix_ao_beta_kpts(:,:,k), size(Fock_matrix_ao_beta_kpts, 1))
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enddo
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! TOUCH mo_coef
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!TOUCH fock_matrix_ao_alpha_complex fock_matrix_ao_beta_kpts
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TOUCH fock_matrix_ao_alpha_kpts fock_matrix_ao_beta_kpts
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mo_coef_kpts = eigenvectors_fock_matrix_mo_kpts
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SOFT_TOUCH mo_coef_kpts
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call save_mos
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deallocate(A)
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end
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subroutine huckel_guess_kpts_real
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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,k
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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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double precision, 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_per_kpt, ao_num_per_kpt))
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do k=1,kpt_num
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A = 0.d0
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do j=1,ao_num_per_kpt
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do i=1,ao_num_per_kpt
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A(i,j) = c * ao_overlap_kpts_real(i,j,k) * (ao_one_e_integrals_diag_kpts(i,k) + ao_one_e_integrals_diag_kpts(j,k))
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enddo
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A(j,j) = ao_one_e_integrals_diag_kpts(j,k) + dble(ao_two_e_integral_alpha_kpts(j,j,k))
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if (dabs(dimag(ao_two_e_integral_alpha_kpts(j,j,k))) .gt. 1.0d-10) then
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stop 'diagonal elements of ao_two_e_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_per_kpt, ao_num_per_kpt, A, size(A,1), &
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Fock_matrix_ao_alpha_kpts(:,:,k), size(Fock_matrix_ao_alpha_kpts,1))
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call zlacp2('X', ao_num_per_kpt, ao_num_per_kpt, A, size(A,1), &
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Fock_matrix_ao_beta_kpts(:,:,k), size(Fock_matrix_ao_beta_kpts, 1))
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!call zlacpy('X', ao_num_per_kpt, ao_num_per_kpt, A, size(A,1), &
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! Fock_matrix_ao_alpha_kpts(:,:,k), size(Fock_matrix_ao_alpha_kpts,1))
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!call zlacpy('X', ao_num_per_kpt, ao_num_per_kpt, A, size(A,1), &
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! Fock_matrix_ao_beta_kpts(:,:,k), size(Fock_matrix_ao_beta_kpts, 1))
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enddo
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! TOUCH mo_coef
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!TOUCH fock_matrix_ao_alpha_complex fock_matrix_ao_beta_kpts
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TOUCH fock_matrix_ao_alpha_kpts fock_matrix_ao_beta_kpts
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mo_coef_kpts = eigenvectors_fock_matrix_mo_kpts_real
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SOFT_TOUCH mo_coef_kpts
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call save_mos
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deallocate(A)
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end
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