mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 10:33:50 +01:00
182 lines
6.6 KiB
Fortran
182 lines
6.6 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_final_grid, 3)]
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BEGIN_DOC
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!
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! int2_grad1_u2b_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2b(r1,r2)] \phi_i(r2) \phi_j(r2)
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!
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! where r1 = r(ipoint)
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!
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END_DOC
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implicit none
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integer :: ipoint, i, j, m, jpoint
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double precision :: time0, time1
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double precision :: x, y, z, r2
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double precision :: dx, dy, dz
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double precision :: tmp_ct
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double precision :: tmp0, tmp1, tmp2
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double precision :: tmp0_x, tmp0_y, tmp0_z
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double precision :: tmp1_x, tmp1_y, tmp1_z
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PROVIDE j2e_type
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call wall_time(time0)
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print*, ' providing int2_grad1_u2b_ao ...'
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if(tc_integ_type .eq. "numeric") then
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! TODO combine 1shot & int2_grad1_u12_ao_num
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PROVIDE int2_grad1_u12_ao_num
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int2_grad1_u2b_ao = int2_grad1_u12_ao_num
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!PROVIDE int2_grad1_u12_ao_num_1shot
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!int2_grad1_u2b_ao = int2_grad1_u12_ao_num_1shot
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elseif(tc_integ_type .eq. "semi-analytic") then
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! ---
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if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
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PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
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int2_grad1_u2b_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) &
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!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
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!$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2b_ao)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
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int2_grad1_u2b_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
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int2_grad1_u2b_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
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int2_grad1_u2b_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
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PROVIDE env_type env_val env_grad
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PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
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int2_grad1_u2b_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) &
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!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, &
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!$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2b_ao)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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tmp0 = 0.5d0 * env_val(ipoint)
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tmp0_x = env_grad(1,ipoint)
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tmp0_y = env_grad(2,ipoint)
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tmp0_z = env_grad(3,ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint)
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tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint)
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int2_grad1_u2b_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
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int2_grad1_u2b_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
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int2_grad1_u2b_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
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PROVIDE mu_erf
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PROVIDE env_type env_val env_grad
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PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
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PROVIDE Ir2_Mu_gauss_Du
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tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
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int2_grad1_u2b_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
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!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
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!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
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!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
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!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
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!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
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!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2b_ao)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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r2 = x*x + y*y + z*z
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dx = env_grad(1,ipoint)
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dy = env_grad(2,ipoint)
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dz = env_grad(3,ipoint)
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tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
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tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
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tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
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tmp1 = 0.5d0 * env_val(ipoint)
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tmp1_x = tmp_ct * dx
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tmp1_y = tmp_ct * dy
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tmp1_z = tmp_ct * dz
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do j = 1, ao_num
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do i = 1, ao_num
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tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
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int2_grad1_u2b_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
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int2_grad1_u2b_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
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int2_grad1_u2b_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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else
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print *, ' Error in int2_grad1_u2b_ao: Unknown Jastrow'
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stop
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endif ! j2e_type
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else
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write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet'
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stop
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endif ! tc_integ_type
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call wall_time(time1)
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print*, ' wall time for int2_grad1_u2b_ao (min) =', (time1-time0)/60.d0
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call print_memory_usage()
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END_PROVIDER
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! ---
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