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fixed stupid bug in ao_many_one_e_ints/listj1b_sorted.irp.f

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eginer 2022-12-16 00:05:51 +01:00
parent 0b7c5fcb97
commit 3f0326e6c2
1 changed files with 2 additions and 2 deletions
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src/ao_many_one_e_ints/listj1b_sorted.irp.f
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@ -22,7 +22,7 @@
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
List_comb_thr_b2_size(j,i) += 1
@ -68,7 +68,7 @@ END_PROVIDER
dist = ( center(1) - r(1) )*( center(1) - r(1) )
dist += ( center(2) - r(2) )*( center(2) - r(2) )
dist += ( center(3) - r(3) )*( center(3) - r(3) )
int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight
int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
enddo
if(dabs(coef)*dabs(int_j1b).gt.thr)then
icount += 1