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Fixed bug in factor_en. #22

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vijay gopal chilkuri 2021-07-08 11:58:46 +05:30
parent be341f3afd
commit 672f0e771c
1 changed files with 5 additions and 5 deletions
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@ -2284,7 +2284,7 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num
integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num integer*8 , intent(in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
integer*8 , intent(in) :: type_nucl_vector(type_nucl_num) integer*8 , intent(in) :: type_nucl_vector(type_nucl_num)
double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num) double precision , intent(in) :: aord_vector(aord_num + 1, type_nucl_num)
double precision , intent(in) :: en_distance_rescaled(walk_num, elec_num, nucl_num) double precision , intent(in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
double precision , intent(out) :: factor_en(walk_num) double precision , intent(out) :: factor_en(walk_num)
integer*8 :: i, a, p, ipar, nw integer*8 :: i, a, p, ipar, nw
@ -2322,18 +2322,18 @@ integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num
do nw =1, walk_num do nw =1, walk_num
do a = 1, nucl_num do a = 1, nucl_num
do i = 1, elec_num do i = 1, elec_num
x = en_distance_rescaled(nw, i, a) x = en_distance_rescaled(i, a, nw)
power_ser = 0.0d0 power_ser = 0.0d0
do p = 2, aord_num do p = 2, aord_num
x = x * en_distance_rescaled(nw, i, a) x = x * en_distance_rescaled(i, a, nw)
power_ser = power_ser + aord_vector(p + 1, type_nucl_vector(a)) * x power_ser = power_ser + aord_vector(p + 1, type_nucl_vector(a)) * x
end do end do
factor_en(nw) = factor_en(nw) + aord_vector(1, type_nucl_vector(a)) * & factor_en(nw) = factor_en(nw) + aord_vector(1, type_nucl_vector(a)) * &
en_distance_rescaled(nw, i, a) / & en_distance_rescaled(i, a, nw) / &
(1.0d0 + aord_vector(2, type_nucl_vector(a)) * & (1.0d0 + aord_vector(2, type_nucl_vector(a)) * &
en_distance_rescaled(nw, i, a)) & en_distance_rescaled(i, a, nw)) &
+ power_ser + power_ser
end do end do