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Fix electrons formula
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@ -56,8 +56,8 @@ BEGIN_PROVIDER [double precision, factor_ee]
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BEGIN_DOC
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! Electron-electron contribution to Jastrow factor
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END_DOC
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integer :: i, j, p
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double precision :: pow_ser, x, b_one
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integer :: i, j, p, ipar
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double precision :: pow_ser, x, spin_fact
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factor_ee = 0.0d0
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@ -65,19 +65,23 @@ BEGIN_PROVIDER [double precision, factor_ee]
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do i = 1, nelec
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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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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 <= nelec_up .or. j >= nelec_up) then
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b_one = bord_vect(1) * 0.5d0
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else
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b_one = bord_vect(1)
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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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spin_fact = 0.5d0
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ipar = 1
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end if
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factor_ee = factor_ee + b_one * rescale_ee(i, j) &
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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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end do
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end do
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@ -67,12 +67,15 @@ BEGIN_PROVIDER [double precision, factor_en]
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do i = 1, nelec
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x = rescale_en(i, j)
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pow_ser = 0.0d0
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do p = 2, naord
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x = x * rescale_en(i, j)
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pow_ser = pow_ser + aord_vect(p + 1, typenuc_arr(j)) * x
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end do
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factor_en = factor_en + aord_vect(1, typenuc_arr(j)) * rescale_en(i, j) &
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/ (1 + aord_vect(2, typenuc_arr(j)) * rescale_en(i, j)) + pow_ser
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end do
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end do
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