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https://github.com/QuantumPackage/qp2.git
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143 lines
2.8 KiB
Fortran
143 lines
2.8 KiB
Fortran
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! ---
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program print_he_tc_energy
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implicit none
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call print_overlap()
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call print_energy1()
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end
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! ---
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subroutine print_overlap()
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implicit none
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integer :: i, j, k, l
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double precision :: S_ij
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print *, ' ao_overlap:'
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do i = 1, ao_num
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do j = 1, ao_num
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print *, j, i, ao_overlap(j,i)
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enddo
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enddo
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print *, ' mo_overlap:'
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do i = 1, mo_num
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do j = 1, mo_num
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S_ij = 0.d0
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do k = 1, ao_num
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do l = 1, ao_num
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S_ij += mo_l_coef(k,i) * ao_overlap(k,l) * mo_r_coef(l,j)
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enddo
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enddo
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print *, i, j, S_ij
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enddo
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enddo
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end subroutine print_overlap
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! ---
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subroutine print_energy1()
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implicit none
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integer :: i, j, k, l
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double precision :: e, n, e_tmp, n_tmp, e_ns
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double precision, external :: ao_two_e_integral
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e = 0.d0
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n = 0.d0
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! --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- ---
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! < phi_1 phi_1 | h1 | phi_1 phi_1 >
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e_tmp = 0.d0
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n_tmp = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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e_tmp += mo_l_coef(i,1) * ao_one_e_integrals(i,j) * mo_r_coef(j,1)
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n_tmp += mo_l_coef(i,1) * ao_overlap(i,j) * mo_r_coef(j,1)
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enddo
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enddo
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e += e_tmp * n_tmp
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! ---
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! < phi_1 phi_1 | h2 | phi_1 phi_1 >
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e_tmp = 0.d0
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n_tmp = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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n_tmp += mo_l_coef(i,1) * ao_overlap(i,j) * mo_r_coef(j,1)
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e_tmp += mo_l_coef(i,1) * ao_one_e_integrals(i,j) * mo_r_coef(j,1)
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enddo
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enddo
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e += e_tmp * n_tmp
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! ---
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! --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- ---
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! ---
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e_ns = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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! ao_two_e_tc_tot(i,j,k,l) = <k i| V^TC(r_12) |l j>
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e += mo_l_coef(i,1) * mo_l_coef(k,1) * ao_two_e_tc_tot(i,j,k,l) * mo_r_coef(j,1) * mo_r_coef(l,1)
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e_ns += mo_l_coef(i,1) * mo_l_coef(k,1) * ao_non_hermit_term_chemist(i,j,k,l) * mo_r_coef(j,1) * mo_r_coef(l,1)
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enddo
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enddo
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enddo
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enddo
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! ---
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! --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- ---
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! ---
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! < phi_1 phi_1 | phi_1 phi_1 >
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e_tmp = 0.d0
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n_tmp = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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e_tmp += mo_l_coef(i,1) * ao_overlap(i,j) * mo_r_coef(j,1)
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n_tmp += mo_l_coef(i,1) * ao_overlap(i,j) * mo_r_coef(j,1)
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enddo
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enddo
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n += e_tmp * n_tmp
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! ---
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! --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- ---
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e = e / n
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e_ns = e_ns / n
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print *, ' tc energy = ', e
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print *, ' non-sym energy = ', e_ns
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end subroutine print_energy1
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! ---
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