mirror of
https://github.com/QuantumPackage/qp2.git
synced 2025-01-11 04:28:10 +01:00
141 lines
3.5 KiB
Fortran
141 lines
3.5 KiB
Fortran
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BEGIN_PROVIDER [ double precision, fock_3_w_kk_sum, (n_points_final_grid,3)]
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implicit none
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integer :: mm, ipoint,k
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double precision :: w_kk
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fock_3_w_kk_sum = 0.d0
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do k = 1, elec_beta_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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w_kk = x_W_ij_erf_rk(ipoint,mm,k,k)
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fock_3_w_kk_sum(ipoint,mm) += w_kk
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_3_w_ki_mos_k, (n_points_final_grid,3,mo_num)]
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implicit none
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integer :: mm, ipoint,k,i
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double precision :: w_ki, mo_k
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fock_3_w_ki_mos_k = 0.d0
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do i = 1, mo_num
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do k = 1, elec_beta_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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w_ki = x_W_ij_erf_rk(ipoint,mm,k,i)
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mo_k = mos_in_r_array(k,ipoint)
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fock_3_w_ki_mos_k(ipoint,mm,i) += w_ki * mo_k
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_3_w_kl_w_kl, (n_points_final_grid,3)]
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implicit none
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integer :: k,j,ipoint,mm
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double precision :: w_kj
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fock_3_w_kl_w_kl = 0.d0
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do j = 1, elec_beta_num
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do k = 1, elec_beta_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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w_kj = x_W_ij_erf_rk(ipoint,mm,k,j)
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fock_3_w_kl_w_kl(ipoint,mm) += w_kj * w_kj
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_3_rho_beta, (n_points_final_grid)]
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implicit none
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integer :: ipoint,k
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fock_3_rho_beta = 0.d0
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do ipoint = 1, n_points_final_grid
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do k = 1, elec_beta_num
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fock_3_rho_beta(ipoint) += mos_in_r_array(k,ipoint) * mos_in_r_array(k,ipoint)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_3_w_kl_mo_k_mo_l, (n_points_final_grid,3)]
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implicit none
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integer :: ipoint,k,l,mm
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double precision :: mos_k, mos_l, w_kl
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fock_3_w_kl_mo_k_mo_l = 0.d0
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do k = 1, elec_beta_num
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do l = 1, elec_beta_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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mos_k = mos_in_r_array_transp(ipoint,k)
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mos_l = mos_in_r_array_transp(ipoint,l)
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w_kl = x_W_ij_erf_rk(ipoint,mm,l,k)
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fock_3_w_kl_mo_k_mo_l(ipoint,mm) += w_kl * mos_k * mos_l
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_3_w_ki_wk_a, (n_points_final_grid,3,mo_num, mo_num)]
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implicit none
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integer :: ipoint,i,a,k,mm
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double precision :: w_ki,w_ka
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fock_3_w_ki_wk_a = 0.d0
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do i = 1, mo_num
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do a = 1, mo_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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do k = 1, elec_beta_num
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w_ki = x_W_ij_erf_rk(ipoint,mm,k,i)
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w_ka = x_W_ij_erf_rk(ipoint,mm,k,a)
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fock_3_w_ki_wk_a(ipoint,mm,a,i) += w_ki * w_ka
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_3_trace_w_tilde, (n_points_final_grid,3)]
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implicit none
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integer :: ipoint,k,mm
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fock_3_trace_w_tilde = 0.d0
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do k = 1, elec_beta_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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fock_3_trace_w_tilde(ipoint,mm) += fock_3_w_ki_wk_a(ipoint,mm,k,k)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_3_w_kl_wla_phi_k, (n_points_final_grid,3,mo_num)]
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implicit none
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integer :: ipoint,a,k,mm,l
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double precision :: w_kl,w_la, mo_k
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fock_3_w_kl_wla_phi_k = 0.d0
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do a = 1, mo_num
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do k = 1, elec_beta_num
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do l = 1, elec_beta_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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w_kl = x_W_ij_erf_rk(ipoint,mm,l,k)
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w_la = x_W_ij_erf_rk(ipoint,mm,l,a)
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mo_k = mos_in_r_array_transp(ipoint,k)
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fock_3_w_kl_wla_phi_k(ipoint,mm,a) += w_kl * w_la * mo_k
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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