mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 04:22:32 +01:00
126 lines
3.3 KiB
Fortran
126 lines
3.3 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, grad12_j12, (ao_num, ao_num, n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j, m, igauss
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double precision :: r(3), delta, coef
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double precision :: tmp1
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double precision :: time0, time1
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double precision, external :: overlap_gauss_r12_ao
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print*, ' providing grad12_j12 ...'
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call wall_time(time0)
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PROVIDE int2_grad1u2_grad2u2_env2
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do ipoint = 1, n_points_final_grid
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tmp1 = env_val(ipoint)
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tmp1 = tmp1 * tmp1
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do j = 1, ao_num
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do i = 1, ao_num
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grad12_j12(i,j,ipoint) = tmp1 * 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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FREE int2_grad1u2_grad2u2_env2
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call wall_time(time1)
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print*, ' Wall time for grad12_j12 (min) = ', (time1 - time0) / 60.d0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, u12sq_envsq, (ao_num, ao_num, n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j
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double precision :: tmp_x, tmp_y, tmp_z
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double precision :: tmp1
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double precision :: time0, time1
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print*, ' providing u12sq_envsq ...'
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call wall_time(time0)
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! do not free here
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PROVIDE int2_u2_env2
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do ipoint = 1, n_points_final_grid
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tmp_x = env_grad(1,ipoint)
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tmp_y = env_grad(2,ipoint)
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tmp_z = env_grad(3,ipoint)
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tmp1 = -0.5d0 * (tmp_x * tmp_x + tmp_y * tmp_y + tmp_z * tmp_z)
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do j = 1, ao_num
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do i = 1, ao_num
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u12sq_envsq(i,j,ipoint) = tmp1 * int2_u2_env2(i,j,ipoint)
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enddo
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enddo
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enddo
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call wall_time(time1)
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print*, ' Wall time for u12sq_envsq (min) = ', (time1 - time0) / 60.d0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, u12_grad1_u12_env_grad1_env, (ao_num, ao_num, n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j, m, igauss
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double precision :: x, y, z
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double precision :: tmp_v, tmp_x, tmp_y, tmp_z
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double precision :: tmp3, tmp4, tmp5, tmp6, tmp7, tmp8, tmp9
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double precision :: time0, time1
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double precision, external :: overlap_gauss_r12_ao
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print*, ' providing u12_grad1_u12_env_grad1_env ...'
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call wall_time(time0)
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PROVIDE int2_u_grad1u_env2
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PROVIDE int2_u_grad1u_x_env2
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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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tmp_v = env_val (ipoint)
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tmp_x = env_grad(1,ipoint)
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tmp_y = env_grad(2,ipoint)
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tmp_z = env_grad(3,ipoint)
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tmp3 = tmp_v * tmp_x
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tmp4 = tmp_v * tmp_y
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tmp5 = tmp_v * tmp_z
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tmp6 = -x * tmp3
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tmp7 = -y * tmp4
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tmp8 = -z * tmp5
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do j = 1, ao_num
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do i = 1, ao_num
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tmp9 = int2_u_grad1u_env2(i,j,ipoint)
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u12_grad1_u12_env_grad1_env(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_env2(i,j,ipoint,1) &
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+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_env2(i,j,ipoint,2) &
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+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_env2(i,j,ipoint,3)
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enddo
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enddo
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enddo
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FREE int2_u_grad1u_env2
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FREE int2_u_grad1u_x_env2
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call wall_time(time1)
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print*, ' Wall time for u12_grad1_u12_env_grad1_env (min) = ', (time1 - time0) / 60.d0
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END_PROVIDER
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! ---
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