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Fixed ee_distance_rescaled index order.

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v1j4y 2022-02-11 15:36:08 +01:00
parent da3c8c7cf9
commit 88e2f62d7f
1 changed files with 5 additions and 5 deletions
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@ -1638,7 +1638,7 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num,
integer(qmckl_context), intent(in) :: context integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num integer*8 , intent(in) :: walk_num, elec_num, bord_num, up_num
double precision , intent(in) :: bord_vector(bord_num + 1) double precision , intent(in) :: bord_vector(bord_num + 1)
double precision , intent(in) :: ee_distance_rescaled(walk_num, elec_num, elec_num) double precision , intent(in) :: ee_distance_rescaled(elec_num, elec_num, walk_num)
double precision , intent(in) :: asymp_jasb(2) double precision , intent(in) :: asymp_jasb(2)
double precision , intent(out) :: factor_ee(walk_num) double precision , intent(out) :: factor_ee(walk_num)
@ -1672,13 +1672,13 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num,
do nw =1, walk_num do nw =1, walk_num
do j = 1, elec_num do j = 1, elec_num
do i = 1, j - 1 do i = 1, j - 1
x = ee_distance_rescaled(nw,i,j) x = ee_distance_rescaled(i,j,nw)
power_ser = 0.0d0 power_ser = 0.0d0
spin_fact = 1.0d0 spin_fact = 1.0d0
ipar = 1 ipar = 1
do p = 2, bord_num do p = 2, bord_num
x = x * ee_distance_rescaled(nw,i,j) x = x * ee_distance_rescaled(i,j,nw)
power_ser = power_ser + bord_vector(p + 1) * x power_ser = power_ser + bord_vector(p + 1) * x
end do end do
@ -1688,9 +1688,9 @@ integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num,
endif endif
factor_ee(nw) = factor_ee(nw) + spin_fact * bord_vector(1) * & factor_ee(nw) = factor_ee(nw) + spin_fact * bord_vector(1) * &
ee_distance_rescaled(nw,i,j) / & ee_distance_rescaled(i,j,nw) / &
(1.0d0 + bord_vector(2) * & (1.0d0 + bord_vector(2) * &
ee_distance_rescaled(nw,i,j)) & ee_distance_rescaled(i,j,nw)) &
-asymp_jasb(ipar) + power_ser -asymp_jasb(ipar) + power_ser
end do end do