QuantumPackage/plugins/local/non_h_ints_mu/jast_2e_utils.irp.f

! ---

BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_grid)]

  BEGIN_DOC
  !
  ! int2_u2e_ao(i,j,ipoint,:) = \int dr2 J_2e(r1,r2) \phi_i(r2) \phi_j(r2) 
  !
  ! where r1 = r(ipoint)
  !
  END_DOC

  implicit none
  integer          :: ipoint, i, j, jpoint
  double precision :: time0, time1
  double precision :: x, y, z, r2 
  double precision :: dx, dy, dz
  double precision :: tmp_ct
  double precision :: tmp0, tmp1, tmp2, tmp3

  PROVIDE j2e_type
  PROVIDE Env_type

  call wall_time(time0)
  print*, ' providing int2_u2e_ao ...'

  if( (j2e_type .eq. "Mu") .and. &
      ( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then

    PROVIDE mu_erf
    PROVIDE env_type env_val
    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
    PROVIDE Ir2_Mu_gauss_Du

    tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)

    !$OMP PARALLEL                                                &
    !$OMP DEFAULT (NONE)                                          &
    !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz,         &
    !$OMP         tmp0, tmp1, tmp2, tmp3)                         & 
    !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
    !$OMP         tmp_ct, env_val, Ir2_Mu_long_Du_0,              &
    !$OMP         Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y,             &
    !$OMP         Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du,              &
    !$OMP         Ir2_Mu_long_Du_2, int2_u2e_ao)
    !$OMP DO SCHEDULE (static)
    do ipoint = 1, n_points_final_grid

      x  = final_grid_points(1,ipoint)
      y  = final_grid_points(2,ipoint)
      z  = final_grid_points(3,ipoint)
      r2 = x*x + y*y + z*z

      dx = x * env_val(ipoint)
      dy = y * env_val(ipoint)
      dz = z * env_val(ipoint)

      tmp0 = 0.5d0 * env_val(ipoint) * r2
      tmp1 = 0.5d0 * env_val(ipoint)
      tmp3 = tmp_ct * env_val(ipoint)

      do j = 1, ao_num
        do i = 1, ao_num

          tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)

          int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
        enddo
      enddo
    enddo
    !$OMP END DO
    !$OMP END PARALLEL

  else 

    print *, ' Error in int2_u2e_ao: Unknown Jastrow'
    stop

  endif ! j2e_type

  call wall_time(time1)
  print*, ' wall time for int2_u2e_ao (min) =', (time1-time0)/60.d0
  call print_memory_usage()

END_PROVIDER

! ---

BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_final_grid, 3)]

  BEGIN_DOC
  !
  ! int2_grad1_u2e_ao(i,j,ipoint,:) = \int dr2 [\grad_r1 J_2e(r1,r2)] \phi_i(r2) \phi_j(r2) 
  !
  ! where r1 = r(ipoint)
  !
  END_DOC

  implicit none
  integer          :: ipoint, i, j, m, jpoint
  double precision :: time0, time1
  double precision :: x, y, z, r2 
  double precision :: dx, dy, dz
  double precision :: tmp_ct
  double precision :: tmp0, tmp1, tmp2
  double precision :: tmp0_x, tmp0_y, tmp0_z
  double precision :: tmp1_x, tmp1_y, tmp1_z

  PROVIDE j2e_type
  PROVIDE Env_type

  call wall_time(time0)
  print*, ' providing int2_grad1_u2e_ao ...'

  if( (j2e_type .eq. "Mu") .and. &
      ( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then

    PROVIDE mu_erf
    PROVIDE env_type env_val env_grad
    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
    PROVIDE Ir2_Mu_gauss_Du

    tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)

    !$OMP PARALLEL                                                    &
    !$OMP DEFAULT (NONE)                                              &
    !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, & 
    !$OMP         tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z)     &
    !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points,     &
    !$OMP         tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0,        &
    !$OMP         Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y,                 &
    !$OMP         Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du,                  &
    !$OMP         Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
    !$OMP DO SCHEDULE (static)
    do ipoint = 1, n_points_final_grid

      x  = final_grid_points(1,ipoint)
      y  = final_grid_points(2,ipoint)
      z  = final_grid_points(3,ipoint)
      r2 = x*x + y*y + z*z

      dx = env_grad(1,ipoint)
      dy = env_grad(2,ipoint)
      dz = env_grad(3,ipoint)

      tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
      tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
      tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)

      tmp1 = 0.5d0 * env_val(ipoint)

      tmp1_x = tmp_ct * dx
      tmp1_y = tmp_ct * dy
      tmp1_z = tmp_ct * dz

      do j = 1, ao_num
        do i = 1, ao_num
 
          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)

          int2_grad1_u2e_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)
          int2_grad1_u2e_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)
          int2_grad1_u2e_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)
        enddo
      enddo
    enddo
    !$OMP END DO
    !$OMP END PARALLEL

    FREE 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
    FREE Ir2_Mu_gauss_Du

  else 

    print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
    stop

  endif ! j2e_type

  call wall_time(time1)
  print*, ' wall time for int2_grad1_u2e_ao (min) =', (time1-time0)/60.d0
  call print_memory_usage()

END_PROVIDER

! ---