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fixed another floating point exception in aos_in_r.irp.f

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Emmanuel Giner 2020-06-08 11:55:44 +02:00
parent 47528188b5
commit 7648010331
1 changed files with 2 additions and 0 deletions
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src/ao_basis/aos_in_r.irp.f
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@ -163,6 +163,8 @@ subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
accu_2 = 0.d0 accu_2 = 0.d0
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)
contrib = 0.d0
if(beta*r2.gt.50.d0)cycle
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2) contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
accu_1 += contrib accu_1 += contrib
accu_2 += contrib * beta accu_2 += contrib * beta