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@ -51,6 +51,28 @@ BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ]
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, asymp_jasb, (2)]
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BEGIN_DOC
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! Asymptotic component subtracted from J_ee
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END_DOC
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implicit none
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integer :: i, p
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double precision :: asym_one, x
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asym_one = bord_vect(1) * kappa_inv / (1.0d0 + bord_vect(2) * kappa_inv)
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asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/)
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do i = 1, 2
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x = kappa_inv
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do p = 2, nbord
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x = x * kappa_inv
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asymp_jasb(i) = asymp_jasb(i) + bord_vect(p + 1) * x
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end do
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end do
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END_PROVIDER
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BEGIN_PROVIDER [double precision, factor_ee]
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implicit none
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BEGIN_DOC
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@ -62,29 +84,26 @@ BEGIN_PROVIDER [double precision, factor_ee]
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factor_ee = 0.0d0
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do j = 1, nelec
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do i = 1, nelec
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do i = 1, j - 1
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x = rescale_ee(i, j)
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pow_ser = 0.0d0
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spin_fact = 1.0d0
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ipar = 0
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ipar = 1
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do p = 2, nbord
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x = x * rescale_ee(i, j)
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pow_ser = pow_ser + bord_vect(p + 1) * x
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end do
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if ((i.le.nelec_up .and. j.le.nelec_up) .or. &
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(i.gt.nelec_up .and. j.gt.nelec_up)) then
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if (j.le.nelec_up .or. i.gt.nelec_up) then
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spin_fact = 0.5d0
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ipar = 1
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ipar = 2
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end if
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factor_ee = factor_ee + spin_fact * bord_vect(1) * rescale_ee(i, j) &
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/ (1.0d0 + bord_vect(2) * rescale_ee(i, j)) + pow_ser
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/ (1.0d0 + bord_vect(2) * rescale_ee(i, j)) - asymp_jasb(ipar) + pow_ser
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end do
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end do
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factor_ee = 0.5d0 * factor_ee
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END_PROVIDER
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@ -2,6 +2,5 @@ program jastrow
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implicit none
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print *, 'The total Jastrow factor'
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print *, jastrow_full
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print *, factor_een
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end program
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@ -5,11 +5,14 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
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END_DOC
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integer :: i, j
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print *, factor_ee
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print *, factor_en
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print *, factor_een
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print *, "J_ee = ", factor_ee
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print *, "J_en = ", factor_en
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print *, "J_enn_naive = ", factor_een_naive
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print *, "J_een = ", factor_een
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print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een
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print *, "J = J_ee + J_en + J_een_naive = ", factor_ee + factor_en + factor_een_naive
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!print *, "J_enn_prog = ", factor_een_prog
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jastrow_full = dexp(factor_ee + factor_en + factor_een)
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END_PROVIDER
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