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https://github.com/QuantumPackage/qp2.git
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52 lines
1.4 KiB
Fortran
52 lines
1.4 KiB
Fortran
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! ---
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subroutine get_grad1_u12_for_tc(ipoint, n_grid2, resx, resy, resz, res)
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BEGIN_DOC
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!
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! resx(ipoint) = [grad1 u(r1,r2)]_x1
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! resy(ipoint) = [grad1 u(r1,r2)]_y1
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! resz(ipoint) = [grad1 u(r1,r2)]_z1
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! res (ipoint) = -0.5 [grad1 u(r1,r2)]^2
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!
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! We use:
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! grid for r1
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! 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), res(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(:), gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
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double precision, allocatable :: u2b_mu(:), gradx1_mu(:), grady1_mu(:), gradz1_mu(:)
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double precision, allocatable :: u2b_nu(:), gradx1_nu(:), grady1_nu(:), gradz1_nu(:)
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double precision, external :: env_nucl
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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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! j2e_type .eq. "Boys_Handy"
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! env_type .eq. "None"
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! j1e_type .eq "None"
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call get_grad1_u12_r1_2e(r1, n_grid2, resx(1), resy(1), resz(1))
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do jpoint = 1, n_points_extra_final_grid
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res(jpoint) = -0.5d0 * (resx(jpoint) * resx(jpoint) + resy(jpoint) * resy(jpoint) + resz(jpoint) * resz(jpoint))
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enddo
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return
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end
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! ---
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