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[skip-CI] Fix for f channel of GTH PP

This commit is contained in:
Paolo Giannozzi 2023-12-18 14:20:36 +01:00
parent bd7c3d45af
commit 198ce3a2d5
2 changed files with 6 additions and 2 deletions
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4
Doc/release-notes
View File

@ -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

4
upflib/gth.f90
View File

@ -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