From 812e75982b96959485b8f7ccd333ef3a1b1b570b Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 10 May 2024 17:23:51 +0200 Subject: [PATCH] minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f --- .../non_h_ints_mu/jast_deriv_utils_vect.irp.f | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f b/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f index 09bb6528..2c41b535 100644 --- a/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f +++ b/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f @@ -867,19 +867,20 @@ subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct) + (r1(2) - r2(2)) * (r1(2) - r2(2)) & + (r1(3) - r2(3)) * (r1(3) - r2(3)) ) - tmp1 = 1.d0 / (1.d0 + alpha * dist) - fct = alpha * dist * tmp1 - - if(dist .lt. 1d-10) then - grad1_fct(1) = 0.d0 - grad1_fct(2) = 0.d0 - grad1_fct(3) = 0.d0 - else + if(dist .ge. 1d-10) then + tmp1 = 1.d0 / (1.d0 + alpha * dist) + + fct = alpha * dist * tmp1 tmp2 = alpha * tmp1 * tmp1 / dist grad1_fct(1) = tmp2 * (r1(1) - r2(1)) grad1_fct(2) = tmp2 * (r1(2) - r2(2)) 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 return