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