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fixed floating point exception in AOs

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This commit is contained in:
Emmanuel Giner 2020-06-08 11:50:41 +02:00
parent 125294a05a
commit 47528188b5
1 changed files with 1 additions and 0 deletions
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src/ao_basis/aos_in_r.irp.f
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@ -97,6 +97,7 @@ subroutine give_all_aos_at_r(r,aos_array)
dz2 = dz**power_ao(3) dz2 = dz**power_ao(3)
do l = 1,ao_prim_num(k) do l = 1,ao_prim_num(k)
beta = ao_expo_ordered_transp_per_nucl(l,j,i) beta = ao_expo_ordered_transp_per_nucl(l,j,i)
if(dabs(beta*r2).gt.40.d0)cycle
aos_array(k)+= ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2) aos_array(k)+= ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
enddo enddo
aos_array(k) = aos_array(k) * dx2 * dy2 * dz2 aos_array(k) = aos_array(k) * dx2 * dy2 * dz2