From 91937d5346852e521796da471df93e320feaa342 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 22 Sep 2021 17:39:06 +0200 Subject: [PATCH] removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f --- external/qp2-dependencies | 2 +- src/dft_utils_func/on_top_from_ueg.irp.f | 4 +++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/external/qp2-dependencies b/external/qp2-dependencies index ae9397c3..0e1ca913 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit ae9397c3b4e689a487fdd4b1425af5f519d3ea82 +Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1 diff --git a/src/dft_utils_func/on_top_from_ueg.irp.f b/src/dft_utils_func/on_top_from_ueg.irp.f index 717081a7..5b964a03 100644 --- a/src/dft_utils_func/on_top_from_ueg.irp.f +++ b/src/dft_utils_func/on_top_from_ueg.irp.f @@ -37,13 +37,15 @@ double precision function g0_UEG_mu_inf(rho_a,rho_b) rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19 x = -d2*rs if(dabs(x).lt.50.d0)then - g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x) +! g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x) + g0_UEG_mu_inf= 0.5d0 * (1d0+ rs* (-B + rs*(C + rs*(D + rs*E))))*dexp(x) else g0_UEG_mu_inf= 0.d0 endif else g0_UEG_mu_inf= 0.d0 endif + g0_UEG_mu_inf = max(g0_UEG_mu_inf,1.d-14) end