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Use flattened array
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@ -3,55 +3,62 @@ BEGIN_PROVIDER [double precision, factor_een]
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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
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integer :: i, j, alpha, p, k, l, lmax, cidx
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double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0
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PROVIDE cord_vect
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factor_een = 0.0d0
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cidx = 0
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do alpha = 1, nnuc
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do j = 1, nelec
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b = rescale_een_n(j, alpha)
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do i = 1, nelec
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u = rescale_een_e(i, j)
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a = rescale_een_n(i, alpha)
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a2 = a * a
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b2 = b * b
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c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha)
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c_inv = 1.0d0 / c
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do p = 2, ncord
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x = 1.0d0
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do k = 0, p - 1
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if ( k /= 0 ) then
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lmax = p - k
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else
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lmax = p - k - 2
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end if
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t = x
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do l = 1, rshift(p - k, 1)
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t = t * c
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end do
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! We have suppressed this from the following loop:
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! if ( iand(p - k - l, 1) == 0 ) then
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!
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! Start from l=0 when p-k is even
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! Start from l=1 when p-k is odd
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if (iand(p - k, 1) == 0) then
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y = 1.0d0
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z = 1.0d0
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else
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y = a
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z = b
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endif
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do l = iand(p - k, 1), lmax, 2
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! factor_een = factor_een + cord_vect(l, k, p, alpha) * (y + z) * t
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factor_een = factor_een + cord_vect(l + k + p + alpha) * (y + z) * t
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t = t * c_inv
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y = y * a2
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z = z * b2
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end do
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x = x * u
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end do
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end do
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u = rescale_een_e(i, j)
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a = rescale_een_n(i, alpha)
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a2 = a * a
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b2 = b * b
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c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha)
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c_inv = 1.0d0 / c
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do p = 2, ncord
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x = 1.0d0
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do k = 0, p - 1
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if ( k /= 0 ) then
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lmax = p - k
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else
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lmax = p - k - 2
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end if
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t = x
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do l = 1, rshift(p - k, 1)
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t = t * c
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end do
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! We have suppressed this from the following loop:
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! if ( iand(p - k - l, 1) == 0 ) then
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!
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! Start from l=0 when p-k is even
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! Start from l=1 when p-k is odd
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if (iand(p - k, 1) == 0) then
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y = 1.0d0
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z = 1.0d0
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else
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y = a
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z = b
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endif
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do l = iand(p - k, 1), lmax, 2
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! factor_een = factor_een + cord_vect(l, k, p, alpha) * (y + z) * t
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! cidx = l + (ncord + 1) * k + (ncord + 1) * (ncord + 1) * p + &
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! (ncord + 1) * (ncord + 1) * ncord * alpha
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! here I try to use the flattened version of the array
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cidx = l + 6 * k + 6 * 6 * p + 6 * 6 * 5 * alpha
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print *, cidx
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factor_een = factor_een + cord_vect(cidx) * (y + z) * t
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t = t * c_inv
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y = y * a2
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z = z * b2
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end do
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x = x * u
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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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@ -3,6 +3,18 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
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BEGIN_DOC
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! Complete jastrow factor
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END_DOC
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! integer :: i, j, k, l
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! do l = 1, nnuc
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! do k = 1, ncord
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! do j = 0, ncord
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! do i = 0, ncord
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! write(*, *) cord_vect_0(i, j, k, l)
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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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print *, factor_ee
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print *, factor_en
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20
orders.irp.f
20
orders.irp.f
@ -74,13 +74,13 @@ END_PROVIDER
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! FREE seed
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! END_PROVIDER
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!
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! BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)]
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! implicit none
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! BEGIN_DOC
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! ! Vector of the `c' coefficients
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! END_DOC
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! PROVIDE seed
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! call random_number(cord_vect)
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! cord_vect = cord_vect*.1d-4
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! FREE seed
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! END_PROVIDER
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BEGIN_PROVIDER [double precision, cord_vect_0, (0:ncord,0:ncord,ncord,nnuc)]
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implicit none
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BEGIN_DOC
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! Vector of the `c' coefficients
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END_DOC
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PROVIDE seed
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call random_number(cord_vect_0)
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cord_vect_0 = cord_vect_0 * .1d-4
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FREE seed
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END_PROVIDER
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552
orders_inp
552
orders_inp
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