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minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f

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eginer 2024-05-10 17:23:51 +02:00
parent 2af293fd29
commit 812e75982b
1 changed files with 9 additions and 8 deletions
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17
plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
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@ -867,19 +867,20 @@ subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) & + (r1(2) - r2(2)) * (r1(2) - r2(2)) &
+ (r1(3) - r2(3)) * (r1(3) - r2(3)) ) + (r1(3) - r2(3)) * (r1(3) - r2(3)) )
tmp1 = 1.d0 / (1.d0 + alpha * dist)
fct = alpha * dist * tmp1 if(dist .ge. 1d-10) then
tmp1 = 1.d0 / (1.d0 + alpha * dist)
if(dist .lt. 1d-10) then
grad1_fct(1) = 0.d0 fct = alpha * dist * tmp1
grad1_fct(2) = 0.d0
grad1_fct(3) = 0.d0
else
tmp2 = alpha * tmp1 * tmp1 / dist tmp2 = alpha * tmp1 * tmp1 / dist
grad1_fct(1) = tmp2 * (r1(1) - r2(1)) grad1_fct(1) = tmp2 * (r1(1) - r2(1))
grad1_fct(2) = tmp2 * (r1(2) - r2(2)) grad1_fct(2) = tmp2 * (r1(2) - r2(2))
grad1_fct(3) = tmp2 * (r1(3) - r2(3)) grad1_fct(3) = tmp2 * (r1(3) - r2(3))
else
grad1_fct(1) = 0.d0
grad1_fct(2) = 0.d0
grad1_fct(3) = 0.d0
fct = 0.d0
endif endif
return return