mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
399 lines
12 KiB
Fortran
399 lines
12 KiB
Fortran
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BEGIN_PROVIDER [double precision, int2_grad1_u12_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_u12_ao(i,j,ipoint,:) = \int dr2 [\grad_r1 J(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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PROVIDE j1e_type
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call wall_time(time0)
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print*, ' providing int2_grad1_u12_ao ...'
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if(read_tc_integ) then
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print*, ' Reading int2_grad1_u12_ao from ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
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read(11) int2_grad1_u12_ao
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close(11)
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else
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if(tc_integ_type .eq. "analytic") then
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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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elseif(tc_integ_type .eq. "numeric") then
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print *, ' Numerical integration over r1 and r2 will be performed'
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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_u12_ao = int2_grad1_u12_ao_num
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!PROVIDE int2_grad1_u12_ao_num_1shot
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!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
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elseif(tc_integ_type .eq. "semi-analytic") then
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print*, ' Numerical integration over r1, with analytical integration over r2'
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! ---
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if(j2e_type .eq. "None") then
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int2_grad1_u12_ao = 0.d0
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elseif( (j2e_type .eq. "Mu") .and. &
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( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
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PROVIDE int2_grad1_u2e_ao
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int2_grad1_u12_ao = int2_grad1_u2e_ao
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else
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print *, ' Error in int2_grad1_u12_ao: Unknown Jastrow'
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stop
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endif ! j2e_type
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! ---
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if(j1e_type .ne. "None") then
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PROVIDE elec_num
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PROVIDE ao_overlap
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PROVIDE j1e_gradx j1e_grady j1e_gradz
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tmp_ct = 1.d0 / (dble(elec_num) - 1.d0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z) &
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!$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, ao_overlap, &
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!$OMP j1e_gradx, j1e_grady, j1e_gradz, int2_grad1_u12_ao)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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tmp0_x = tmp_ct * j1e_gradx(ipoint)
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tmp0_y = tmp_ct * j1e_grady(ipoint)
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tmp0_z = tmp_ct * j1e_gradz(ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_ao(i,j,ipoint,1) = int2_grad1_u12_ao(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j)
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int2_grad1_u12_ao(i,j,ipoint,2) = int2_grad1_u12_ao(i,j,ipoint,2) + tmp0_y * ao_overlap(i,j)
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int2_grad1_u12_ao(i,j,ipoint,3) = int2_grad1_u12_ao(i,j,ipoint,3) + tmp0_z * ao_overlap(i,j)
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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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endif ! j1e_type
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! ---
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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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endif ! read_tc_integ
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if(write_tc_integ .and. mpi_master) then
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print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) int2_grad1_u12_ao
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close(11)
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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endif
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call wall_time(time1)
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print*, ' wall time for int2_grad1_u12_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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BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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!
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! int2_grad1_u12_square_ao = -(1/2) x int dr2 chi_l(r2) chi_j(r2) [grad_1 u(r1,r2)]^2
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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 :: x, y, z, r2
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double precision :: dx, dy, dz, dr2
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double precision :: dx1, dy1, dz1, dx2, dy2, dz2, dr12
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double precision :: tmp_ct, tmp_ct1, tmp_ct2
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double precision :: tmp0, tmp1, tmp2
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double precision :: tmp3, tmp4, tmp5, tmp6
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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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double precision :: time0, time1
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PROVIDE j2e_type
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PROVIDE j1e_type
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PROVIDE tc_integ_type
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call wall_time(time0)
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print*, ' providing int2_grad1_u12_square_ao ...'
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if(tc_integ_type .eq. "analytic") then
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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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elseif(tc_integ_type .eq. "numeric") then
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print *, ' Numerical integration over r1 and r2 will be performed'
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! TODO combine 1shot & int2_grad1_u12_square_ao_num
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PROVIDE int2_grad1_u12_square_ao_num
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int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
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!PROVIDE int2_grad1_u12_square_ao_num_1shot
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!int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
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elseif(tc_integ_type .eq. "semi-analytic") then
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print*, ' Numerical integration over r1, with analytical integration over r2'
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! ---
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if(j2e_type .eq. "None") then
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int2_grad1_u12_square_ao = 0.d0
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elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
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PROVIDE int2_grad1u2_grad2u2
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, int2_grad1u2_grad2u2)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_square_ao(i,j,ipoint) = -0.5d0 * int2_grad1u2_grad2u2(i,j,ipoint)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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FREE int2_grad1u2_grad2u2
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elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
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PROVIDE mu_erf
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PROVIDE env_val env_grad
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if(use_ipp) then
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! the term u12_grad1_u12_env_grad1_env is added directly for performance
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PROVIDE u12sq_envsq grad12_j12
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_envsq, grad12_j12)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_envsq(i,j,ipoint) + 0.5d0 * grad12_j12(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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FREE u12sq_envsq grad12_j12
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else
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PROVIDE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_envsq, grad12_j12, u12_grad1_u12_env_grad1_env)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_envsq(i,j,ipoint) + u12_grad1_u12_env_grad1_env(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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FREE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
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endif ! use_ipp
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elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
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PROVIDE mu_erf
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PROVIDE env_type env_val env_grad
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if(use_ipp) then
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! do not free int2_u2_env2 here
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PROVIDE int2_u2_env2
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PROVIDE int2_grad1u2_grad2u2_env2
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint, tmp0_x, tmp0_y, tmp0_z, tmp1, tmp2) &
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!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, &
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!$OMP env_val, env_grad, int2_u2_env2, int2_grad1u2_grad2u2_env2)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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tmp0_x = env_grad(1,ipoint)
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tmp0_y = env_grad(2,ipoint)
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tmp0_z = env_grad(3,ipoint)
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tmp1 = -0.5d0 * (tmp0_x * tmp0_x + tmp0_y * tmp0_y + tmp0_z * tmp0_z)
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tmp2 = 0.5d0 * env_val(ipoint) * env_val(ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_square_ao(i,j,ipoint) = tmp1 * int2_u2_env2(i,j,ipoint) + tmp2 * int2_grad1u2_grad2u2_env2(i,j,ipoint)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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FREE int2_grad1u2_grad2u2_env2
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else
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PROVIDE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_envsq, grad12_j12, u12_grad1_u12_env_grad1_env)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_envsq(i,j,ipoint) + u12_grad1_u12_env_grad1_env(i,j,ipoint) + 0.5d0 * grad12_j12(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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FREE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
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endif ! use_ipp
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else
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print *, ' Error in int2_grad1_u12_square_ao: Unknown Jastrow'
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stop
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endif ! j2e_type
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! ---
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if(j1e_type .ne. "None") then
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PROVIDE elec_num
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PROVIDE ao_overlap
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PROVIDE j1e_gradx j1e_grady j1e_gradz
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PROVIDE int2_grad1_u2e_ao
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tmp_ct1 = -1.0d0 / (dble(elec_num) - 1.d0)
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tmp_ct2 = -0.5d0 / ((dble(elec_num) - 1.d0) * (dble(elec_num) - 1.d0))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, dx, dy, dz, r2, &
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!$OMP tmp0, tmp0_x, tmp0_y, tmp0_z) &
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!$OMP SHARED (ao_num, n_points_final_grid, &
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!$OMP tmp_ct1, tmp_ct2, ao_overlap, &
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!$OMP j1e_gradx, j1e_grady, j1e_gradz, &
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!$OMP int2_grad1_u2e_ao, int2_grad1_u12_square_ao)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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dx = j1e_gradx(ipoint)
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dy = j1e_grady(ipoint)
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dz = j1e_gradz(ipoint)
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r2 = dx*dx + dy*dy + dz*dz
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tmp0 = tmp_ct2 * r2
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tmp0_x = tmp_ct1 * dx
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tmp0_y = tmp_ct1 * dy
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tmp0_z = tmp_ct1 * dz
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) &
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+ tmp0 * ao_overlap(i,j) &
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+ tmp0_x * int2_grad1_u2e_ao(i,j,ipoint,1) &
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+ tmp0_y * int2_grad1_u2e_ao(i,j,ipoint,2) &
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+ tmp0_z * int2_grad1_u2e_ao(i,j,ipoint,3)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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endif ! j1e_type
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! ---
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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_u12_square_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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