From 198ce3a2d515126e3eb18ecf2b924dcfbdf1773d Mon Sep 17 00:00:00 2001 From: Paolo Giannozzi Date: Mon, 18 Dec 2023 14:20:36 +0100 Subject: [PATCH] [skip-CI] Fix for f channel of GTH PP --- Doc/release-notes | 4 ++++ upflib/gth.f90 | 4 ++-- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/Doc/release-notes b/Doc/release-notes index 1c37b22fb..617a8562e 100644 --- a/Doc/release-notes +++ b/Doc/release-notes @@ -1,3 +1,7 @@ +Fixed in 7.3.1 version: + * f channel of GTH pseudopotentials fixed again (see issue #86 on gitlab) + Thanks to Chang Liu for reporting. + New in 7.3 version: * Experimental support for pseudopotentials in PSML format * Noncollinear implementation of DFT+U and DFT+U+V in the diff --git a/upflib/gth.f90 b/upflib/gth.f90 index 7e44c0762..af699029f 100644 --- a/upflib/gth.f90 +++ b/upflib/gth.f90 @@ -118,7 +118,7 @@ contains ! do ii=1,nq qr2=(qg(ii)*rrl)**2 - vq(ii)=qg(ii)**3 * exp(-0.5_dp*qr2) / 105.0_dp + vq(ii)=qg(ii)**3 * exp(-0.5_dp*qr2) / sqrt(105.0_dp) end do ! end if lif @@ -257,7 +257,7 @@ contains qr2=qt*rrl**2 e_qr2_h=exp(-0.5_dp*qr2) ! - dvq(ii)=e_qr2_h * qt*(3._dp - qr2) / 105.0_dp + dvq(ii)=e_qr2_h * qt*(3._dp - qr2) / sqrt(105.0_dp) end do ! end if lif