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43 lines
1.2 KiB
Fortran
43 lines
1.2 KiB
Fortran
BEGIN_PROVIDER [double precision, factor_een]
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implicit none
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BEGIN_DOC
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! Electron-electron nucleus contribution to Jastrow factor
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END_DOC
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integer :: i, j, alpha, p, k, l, lmax = 0
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double precision :: x, y, z, t, t_inv
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factor_een = 0.0d0
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do alpha = 1, nnuc
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do j = 1, nelec
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do i = 1, nelec
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t_inv = 1.d0/(rescale_een_n(i, alpha) * rescale_een_n(j, alpha))
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do p = 2, ncord
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x = 1.d0
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do k = 0, p - 1
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if ( k == 0 ) then
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lmax = p - k - 2
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else
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lmax = p - k
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end if
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y = 1.d0
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z = 1.d0
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t = (rescale_een_n(i, alpha) * rescale_een_n(j, alpha)) ** (rshift(p - k,1))
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do l = 0, lmax
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if ( iand(p - k - l, 1) == 0 ) then
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factor_een = factor_een + cord_vect(l, k, p, alpha) * x * (y+z) * t
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t = t * t_inv
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end if
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y = y * rescale_een_n(i, alpha)
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z = z * rescale_een_n(j, alpha)
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end do
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x = x * rescale_een_e(i, j)
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end do
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end do
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end do
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end do
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end do
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factor_een = 0.5d0 * factor_een
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END_PROVIDER
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