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Added sign for V_en term. #41

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v1j4y 2021-10-11 14:10:13 +02:00
parent 88178c5efa
commit 2b54d2bdf6
1 changed files with 2 additions and 2 deletions
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@ -1144,7 +1144,7 @@ assert(rep - 318.2309879436158 < 1.e-10);
~en_potential~ stores the ~en~ potential energy
\[
\mathcal{V}_{en} = \sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}}
\mathcal{V}_{en} = -\sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}}
\]
where \(\mathcal{V}_{en}\) is the ~en~ potential, \[r_{iA}\] the ~en~
@ -1289,7 +1289,7 @@ integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_
do nw=1,walk_num
do j=1,nucl_num
do i=1,elec_num
en_pot(nw) = en_pot(nw) + charge(j)/(en_distance(i,j,nw))
en_pot(nw) = en_pot(nw) - charge(j)/(en_distance(i,j,nw))
end do
end do
end do