115 lines
2.2 KiB
Fortran
115 lines
2.2 KiB
Fortran
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program print_scf_int
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call main()
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end
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subroutine main()
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implicit none
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integer :: i, j, k, l
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print *, " Hcore:"
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do j = 1, ao_num
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do i = 1, ao_num
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print *, i, j, ao_one_e_integrals(i,j)
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enddo
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enddo
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print *, " P:"
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do j = 1, ao_num
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do i = 1, ao_num
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print *, i, j, SCF_density_matrix_ao_alpha(i,j)
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enddo
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enddo
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double precision :: integ, density_a, density_b, density
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double precision :: J_scf(ao_num, ao_num)
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double precision :: K_scf(ao_num, ao_num)
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double precision, external :: get_ao_two_e_integral
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PROVIDE ao_integrals_map
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print *, " J:"
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!do j = 1, ao_num
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! do l = 1, ao_num
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! do i = 1, ao_num
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! do k = 1, ao_num
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! ! < 1:k, 2:l | 1:i, 2:j >
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! print *, '< k l | i j >', k, l, i, j
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! print *, get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
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! enddo
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! enddo
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! enddo
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!enddo
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!do k = 1, ao_num
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! do i = 1, ao_num
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! do j = 1, ao_num
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! do l = 1, ao_num
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! ! ( 1:k, 1:i | 2:l, 2:j )
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! print *, '(k i | l j)', k, i, l, j
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! print *, get_ao_two_e_integral(l, j, k, i, ao_integrals_map)
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! enddo
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! enddo
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! print *, ''
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! enddo
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!enddo
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J_scf = 0.d0
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K_scf = 0.d0
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do i = 1, ao_num
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do k = 1, ao_num
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do j = 1, ao_num
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do l = 1, ao_num
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density_a = SCF_density_matrix_ao_alpha(l,j)
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density_b = SCF_density_matrix_ao_beta (l,j)
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density = density_a + density_b
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integ = get_ao_two_e_integral(l, j, k, i, ao_integrals_map)
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J_scf(k,i) += density * integ
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integ = get_ao_two_e_integral(l, i, k, j, ao_integrals_map)
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K_scf(k,i) -= density_a * integ
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enddo
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enddo
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enddo
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enddo
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print *, 'J x P'
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do i = 1, ao_num
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do k = 1, ao_num
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print *, k, i, J_scf(k,i)
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enddo
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enddo
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print *, ''
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print *, 'K x P'
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do i = 1, ao_num
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do k = 1, ao_num
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print *, k, i, K_scf(k,i)
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enddo
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enddo
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print *, ''
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print *, 'F in AO'
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do i = 1, ao_num
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do k = 1, ao_num
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print *, k, i, Fock_matrix_ao(k,i)
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enddo
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enddo
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print *, ''
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print *, 'F in MO'
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do i = 1, ao_num
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do k = 1, ao_num
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print *, k, i, 2.d0 * Fock_matrix_mo_alpha(k,i)
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enddo
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enddo
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end
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