From 672f0e771c21aa9db64021c59ccc95fad069cf6b Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Thu, 8 Jul 2021 11:58:46 +0530 Subject: [PATCH] Fixed bug in factor_en. #22 --- org/qmckl_jastrow.org | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 12ef37c..c82c5b4 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -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) :: type_nucl_vector(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) 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 a = 1, nucl_num do i = 1, elec_num - x = en_distance_rescaled(nw, i, a) + x = en_distance_rescaled(i, a, nw) power_ser = 0.0d0 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 end do 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)) * & - en_distance_rescaled(nw, i, a)) & + en_distance_rescaled(i, a, nw)) & + power_ser end do