diff --git a/src/mu_of_r/mu_of_r_mean_field.irp.f b/src/mu_of_r/mu_of_r_mean_field.irp.f new file mode 100644 index 00000000..9b9c2e20 --- /dev/null +++ b/src/mu_of_r/mu_of_r_mean_field.irp.f @@ -0,0 +1,132 @@ +BEGIN_PROVIDER [ double precision, two_e_int_mf, (elec_beta_num,elec_alpha_num,elec_beta_num,elec_alpha_num)] + implicit none + integer :: i,j,k,l + double precision :: get_two_e_integral + do i = 1, elec_alpha_num + do j = 1, elec_beta_num + do k = 1, elec_alpha_num + do l = 1, elec_beta_num + two_e_int_mf(l,k,j,i) = get_two_e_integral(l,k,j,i,mo_integrals_map) + enddo + enddo + enddo + enddo +END_PROVIDER + +subroutine get_f_mf_ab(r,f_mf_ab,two_bod_dens, dm_a, dm_b) + implicit none + double precision, intent(in) :: r(3) + double precision, intent(out):: f_mf_ab,two_bod_dens, dm_a, dm_b + double precision, allocatable :: mos_array_r(:),mos_array_a(:), mos_array_b(:) + integer :: i,j,k,l + allocate(mos_array_r(mo_num), mos_array_a(elec_alpha_num), mos_array_b(elec_alpha_num)) + call give_all_mos_at_r(r,mos_array_r) + do i = 1, elec_alpha_num + mos_array_a(i) = mos_array_r(i) + enddo + do i = 1, elec_beta_num + mos_array_b(i) = mos_array_r(i) + enddo + + dm_a = 0.d0 + do i = 1, elec_alpha_num + dm_a += mos_array_a(i) * mos_array_a(i) + enddo + + dm_b = 0.d0 + do i = 1, elec_beta_num + dm_b += mos_array_b(i) * mos_array_b(i) + enddo + two_bod_dens = dm_a * dm_b + + f_mf_ab = 0.d0 + do i = 1, elec_alpha_num + do j = 1, elec_beta_num + do k = 1, elec_alpha_num + do l = 1, elec_beta_num + f_mf_ab += two_e_int_mf(l,k,j,i) * mos_array_a(i) * mos_array_a(k) * mos_array_b(j) * mos_array_b(l) + enddo + enddo + enddo + enddo + ! multiply by two to adapt to the N(N-1) normalization condition of the active two-rdm + f_mf_ab *= 2.d0 + two_bod_dens *= 2.d0 + +end + +subroutine get_grad_f_mf_ab(r,grad_f_mf_ab, grad_two_bod_dens,f_mf_ab,two_bod_dens, dm_a, dm_b,grad_dm_a, grad_dm_b) + implicit none + double precision, intent(in) :: r(3) + double precision, intent(out) :: f_mf_ab, two_bod_dens + double precision, intent(out) :: grad_two_bod_dens(3), grad_f_mf_ab(3) + double precision, intent(out) :: dm_a, dm_b, grad_dm_a(3), grad_dm_b(3) + + double precision, allocatable :: mos_array_r(:), mos_grad_array_r(:,:) + double precision, allocatable :: mos_array_a(:), mos_array_b(:) + double precision, allocatable :: mos_grad_array_a(:,:), mos_grad_array_b(:,:) + double precision :: mo_i, mo_j, mo_k, mo_l + double precision :: grad_mo_i(3), grad_mo_j(3), grad_mo_k(3), grad_mo_l(3) + + integer :: i,j,k,l + allocate(mos_array_r(mo_num),mos_grad_array_r(3,mo_num)) + allocate(mos_array_a(elec_alpha_num), mos_array_b(elec_beta_num)) + allocate(mos_grad_array_a(3,elec_alpha_num), mos_grad_array_b(3,elec_beta_num)) + call give_all_mos_and_grad_at_r(r,mos_array_r,mos_grad_array_r) + do i = 1, elec_alpha_num + mos_array_a(i) = mos_array_r(i) + mos_grad_array_a(1:3,i) = mos_grad_array_r(1:3,i) + enddo + do i = 1, elec_beta_num + mos_array_b(i) = mos_array_r(i) + mos_grad_array_b(1:3,i) = mos_grad_array_r(1:3,i) + enddo + + ! ALPHA DENSITY AND GRADIENT + dm_a = 0.d0 + grad_dm_a = 0.d0 + do i = 1, elec_alpha_num + dm_a += mos_array_a(i) * mos_array_a(i) + grad_dm_a(1:3) += 2.d0 * mos_array_a(i) * mos_grad_array_a(1:3,i) + enddo + + ! BETA DENSITY AND GRADIENT + dm_b = 0.d0 + grad_dm_b = 0.d0 + do i = 1, elec_beta_num + dm_b += mos_array_b(i) * mos_array_b(i) + grad_dm_b(1:3) += 2.d0 * mos_array_b(i) * mos_grad_array_b(1:3,i) + enddo + ! TWO-BODY DENSITY AND GRADIENT + two_bod_dens = dm_a * dm_b + grad_two_bod_dens(1:3) = dm_a * grad_dm_b(1:3) + dm_b * grad_dm_a(1:3) + + ! F_MF and GRADIENT + grad_f_mf_ab = 0.d0 + f_mf_ab = 0.d0 + do i = 1, elec_alpha_num + mo_i = mos_array_a(i) + grad_mo_i(1:3) = mos_grad_array_a(1:3,i) + do j = 1, elec_beta_num + mo_j = mos_array_b(j) + grad_mo_j(1:3) = mos_grad_array_b(1:3,j) + do k = 1, elec_alpha_num + mo_k = mos_array_a(k) + grad_mo_k(1:3) = mos_grad_array_a(1:3,k) + do l = 1, elec_beta_num + mo_l = mos_array_b(l) + grad_mo_l(1:3) = mos_grad_array_b(1:3,l) + f_mf_ab += two_e_int_mf(l,k,j,i) * mo_i * mo_j * mo_k * mo_l + grad_f_mf_ab(1:3) += two_e_int_mf(l,k,j,i) * & + (mo_i * mo_j * mo_k * grad_mo_l(1:3) + mo_i * mo_j * grad_mo_k(1:3) * mo_l & + +mo_i * grad_mo_j(1:3) * mo_k * mo_l + grad_mo_i(1:3) * mo_j * mo_k * mo_l) + enddo + enddo + enddo + enddo + + f_mf_ab *= 2.d0 + two_bod_dens *= 2.d0 + grad_f_mf_ab *= 2.D0 + grad_two_bod_dens *= 2.d0 +end diff --git a/src/mu_of_r/test_proj_op.irp.f b/src/mu_of_r/test_proj_op.irp.f index fd5e976b..bd2f3b4f 100644 --- a/src/mu_of_r/test_proj_op.irp.f +++ b/src/mu_of_r/test_proj_op.irp.f @@ -17,7 +17,9 @@ program projected_operators ! call test_f_ii_valence_ab ! call test_f_ia_valence_ab ! call test_f_ii_ia_aa_valence_ab - call test +! call test +! call test_f_mean_field + call test_grad_f_mean_field end @@ -35,3 +37,95 @@ subroutine test print*,'accu = ',accu end + +subroutine test_f_mean_field + implicit none + integer :: i_point + double precision :: weight,r(3) + double precision :: ref_f, new_f, accu_f + double precision :: ref_two_dens, new_two_dens, accu_two_dens, dm_a, dm_b + accu_f = 0.d0 + accu_two_dens = 0.d0 + do i_point = 1, n_points_final_grid + r(1:3) = final_grid_points(1:3,i_point) + weight = final_weight_at_r_vector(i_point) + call get_f_mf_ab(r,new_f,new_two_dens, dm_a, dm_b) + call f_HF_valence_ab(r,r,ref_f,ref_two_dens) + accu_f += weight * dabs(new_f- ref_f) + accu_two_dens += weight * dabs(new_two_dens - ref_two_dens) + enddo + print*,'accu_f = ',accu_f + print*,'accu_two_dens = ',accu_two_dens + +end + +subroutine test_grad_f_mean_field + implicit none + integer :: i_point,k + double precision :: weight,r(3) + double precision :: grad_f_mf_ab(3), grad_two_bod_dens(3) + double precision :: grad_dm_a(3), grad_dm_b(3) + double precision :: f_mf_ab,two_bod_dens, dm_a, dm_b + + double precision :: num_grad_f_mf_ab(3), num_grad_two_bod_dens(3) + double precision :: num_grad_dm_a(3), num_grad_dm_b(3) + double precision :: f_mf_ab_p,f_mf_ab_m + double precision :: two_bod_dens_p, two_bod_dens_m + double precision :: dm_a_p, dm_a_m + double precision :: dm_b_p, dm_b_m + double precision :: rbis(3), dr + double precision :: accu_grad_f_mf_ab(3),accu_grad_two_bod_dens(3) + double precision :: accu_grad_dm_a(3),accu_grad_dm_b(3) + double precision :: accu_f_mf_ab, accu_two_bod_dens, accu_dm_a, accu_dm_b + dr = 0.00001d0 + accu_f_mf_ab = 0.d0 + accu_two_bod_dens = 0.d0 + accu_dm_a = 0.d0 + accu_dm_b = 0.d0 + + accu_grad_f_mf_ab = 0.d0 + accu_grad_two_bod_dens = 0.d0 + accu_grad_dm_a = 0.d0 + accu_grad_dm_b = 0.d0 + do i_point = 1, n_points_final_grid + r(1:3) = final_grid_points(1:3,i_point) + weight = final_weight_at_r_vector(i_point) + call get_grad_f_mf_ab(r,grad_f_mf_ab, grad_two_bod_dens,f_mf_ab,two_bod_dens, dm_a, dm_b,grad_dm_a, grad_dm_b) + call get_f_mf_ab(r,f_mf_ab_p,two_bod_dens_p, dm_a_p, dm_b_p) + accu_f_mf_ab += weight * dabs(f_mf_ab - f_mf_ab_p) + accu_two_bod_dens += weight * dabs(two_bod_dens - two_bod_dens_p) + accu_dm_a += weight*dabs(dm_a - dm_a_p) + accu_dm_b += weight*dabs(dm_b - dm_b_p) + do k = 1, 3 + rbis = r + rbis(k) += dr + call get_f_mf_ab(rbis,f_mf_ab_p,two_bod_dens_p, dm_a_p, dm_b_p) + rbis = r + rbis(k) -= dr + call get_f_mf_ab(rbis,f_mf_ab_m,two_bod_dens_m, dm_a_m, dm_b_m) + num_grad_f_mf_ab(k) = (f_mf_ab_p - f_mf_ab_m)/(2.d0*dr) + num_grad_two_bod_dens(k) = (two_bod_dens_p - two_bod_dens_m)/(2.d0*dr) + num_grad_dm_a(k) = (dm_a_p - dm_a_m)/(2.d0*dr) + num_grad_dm_b(k) = (dm_b_p - dm_b_m)/(2.d0*dr) + enddo + do k = 1, 3 + accu_grad_f_mf_ab(k) += weight * dabs(grad_f_mf_ab(k) - num_grad_f_mf_ab(k)) + accu_grad_two_bod_dens(k) += weight * dabs(grad_two_bod_dens(k) - num_grad_two_bod_dens(k)) + accu_grad_dm_a(k) += weight * dabs(grad_dm_a(k) - num_grad_dm_a(k)) + accu_grad_dm_b(k) += weight * dabs(grad_dm_b(k) - num_grad_dm_b(k)) + enddo + enddo + print*,'accu_f_mf_ab = ',accu_f_mf_ab + print*,'accu_two_bod_dens = ',accu_two_bod_dens + print*,'accu_dm_a = ',accu_dm_a + print*,'accu_dm_b = ',accu_dm_b + print*,'accu_grad_f_mf_ab = ' + print*,accu_grad_f_mf_ab + print*,'accu_grad_two_bod_dens = ' + print*,accu_grad_two_bod_dens + print*,'accu_dm_a = ' + print*,accu_grad_dm_a + print*,'accu_dm_b = ' + print*,accu_grad_dm_b + +end