mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
added Charge_Harmonizer for numerical integrals
This commit is contained in:
AbdAmmar
parent
cc334b34b7
commit
9e1b2f35d3
@ -98,14 +98,20 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_f
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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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integer :: ipoint, i, j, m, jpoint
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integer :: n_blocks, n_rest, n_pass
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integer :: i_blocks, i_rest, i_pass, ii
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double precision :: mem, n_double
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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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double precision, allocatable :: tmp(:,:,:)
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double precision, allocatable :: tmp_grad1_u12(:,:,:)
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PROVIDE j2e_type
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PROVIDE Env_type
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@ -113,70 +119,172 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_f
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call wall_time(time0)
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print*, ' providing int2_grad1_u2e_ao ...'
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if( (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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if(tc_integ_type .eq. "numeric") 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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PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
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tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
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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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!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
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allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, i, jpoint) &
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!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
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!$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_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)
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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)
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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)
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,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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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
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FREE Ir2_Mu_gauss_Du
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! n_points_final_grid = n_blocks * n_pass + n_rest
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call total_memory(mem)
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mem = max(1.d0, qp_max_mem - mem)
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n_double = mem * 1.d8
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n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
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n_rest = int(mod(n_points_final_grid, n_blocks))
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n_pass = int((n_points_final_grid - n_rest) / n_blocks)
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call write_int(6, n_pass, 'Number of passes')
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call write_int(6, n_blocks, 'Size of the blocks')
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call write_int(6, n_rest, 'Size of the last block')
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allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,3))
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do i_pass = 1, n_pass
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ii = (i_pass-1)*n_blocks + 1
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i_blocks, ipoint) &
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!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
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!$OMP final_grid_points, tmp_grad1_u12)
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!$OMP DO
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do i_blocks = 1, n_blocks
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ipoint = ii - 1 + i_blocks ! r1
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call get_grad1_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1) &
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, tmp_grad1_u12(1,i_blocks,2) &
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, tmp_grad1_u12(1,i_blocks,3))
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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do m = 1, 3
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call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
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, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u2e_ao(1,1,ii,m), ao_num*ao_num)
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enddo
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enddo
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deallocate(tmp_grad1_u12)
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if(n_rest .gt. 0) then
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allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,3))
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ii = n_pass*n_blocks + 1
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i_rest, ipoint) &
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!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
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!$OMP final_grid_points, tmp_grad1_u12)
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!$OMP DO
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do i_rest = 1, n_rest
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ipoint = ii - 1 + i_rest ! r1
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call get_grad1_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1) &
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, tmp_grad1_u12(1,i_rest,2) &
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, tmp_grad1_u12(1,i_rest,3))
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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do m = 1, 3
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call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
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, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u2e_ao(1,1,ii,m), ao_num*ao_num)
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enddo
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deallocate(tmp_grad1_u12)
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endif
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deallocate(tmp)
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elseif(tc_integ_type .eq. "semi-analytic") then
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if( (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 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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!$OMP PARALLEL &
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!$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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!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
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!$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_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)
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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)
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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)
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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 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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FREE Ir2_Mu_gauss_Du
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else
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print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
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stop
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endif ! j2e_type
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else
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print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
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print *, ' Error in int2_grad1_u2e_ao: Unknown tc_integ_type'
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stop
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endif ! j2e_type
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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_u2e_ao (min) =', (time1-time0)/60.d0
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@ -395,3 +395,81 @@ end
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! ---
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subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz)
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BEGIN_DOC
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!
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! grad_1 u_2e(r1,r2)
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!
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! we use grid for r1 and extra_grid for r2
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!
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END_DOC
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implicit none
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integer, intent(in) :: ipoint, n_grid2
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double precision, intent(out) :: resx(n_grid2), resy(n_grid2), resz(n_grid2)
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integer :: jpoint
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double precision :: env_r1, tmp
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double precision :: grad1_env(3), r1(3)
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double precision, allocatable :: env_r2(:)
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double precision, allocatable :: u2b_r12(:)
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double precision, allocatable :: gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
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double precision, external :: env_nucl
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PROVIDE j1e_type j2e_type env_type
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PROVIDE final_grid_points
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PROVIDE final_grid_points_extra
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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if( (j2e_type .eq. "Mu") .or. &
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(j2e_type .eq. "Mur") .or. &
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(j2e_type .eq. "Boys") ) then
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if(env_type .eq. "None") then
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call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
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else
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! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
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! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
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allocate(env_r2(n_grid2))
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allocate(u2b_r12(n_grid2))
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allocate(gradx1_u2b(n_grid2))
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allocate(grady1_u2b(n_grid2))
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allocate(gradz1_u2b(n_grid2))
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env_r1 = env_nucl(r1)
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call grad1_env_nucl(r1, grad1_env)
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call env_nucl_r1_seq(n_grid2, env_r2)
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call j12_r1_seq(r1, n_grid2, u2b_r12)
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call grad1_j12_r1_seq(r1, n_grid2, gradx1_u2b, grady1_u2b, gradz1_u2b)
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do jpoint = 1, n_points_extra_final_grid
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resx(jpoint) = (gradx1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(1)) * env_r2(jpoint)
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resy(jpoint) = (grady1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(2)) * env_r2(jpoint)
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resz(jpoint) = (gradz1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(3)) * env_r2(jpoint)
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enddo
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deallocate(env_r2, u2b_r12, gradx1_u2b, grady1_u2b, gradz1_u2b)
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endif ! env_type
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else
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print *, ' Error in get_grad1_u12_withsq_r1_seq: Unknown Jastrow'
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stop
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endif ! j2e_type
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return
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end
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! ---
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