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Bug fixing: Integrals of atomic wavefunctions (tab_at) should be rescaled 

as it is done with other pseudopotential integrals (tab, qrad) when the cell
 changes (vc-relax) otherwise the projectors in the LDA+U case are wrong.
 This was wrong already in 3.0 (and probably earlier versions as well).
 It affects LDA+U + vc-relax (or vc-dynamics).
 SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3397 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2006-09-18 11:19:27 +00:00
parent f2dade1657
commit fac3acb88e
1 changed files with 2 additions and 1 deletions
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PW/scale_h.f90
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@ -20,7 +20,7 @@ subroutine scale_h
USE cellmd, ONLY : at_old, omega_old
USE gvect, ONLY : g, gg, ngm
USE klist, ONLY : xk, wk, nkstot
USE us, ONLY : nqxq, nqx, qrad, tab
USE us, ONLY : nqxq, nqx, qrad, tab, tab_at
!
implicit none
!
@ -50,6 +50,7 @@ subroutine scale_h
!
tab(:,:,:) = tab(:,:,:) * sqrt (omega_old/omega)
qrad(:,:,:,:) = qrad(:,:,:,:) * omega_old/omega
tab_at(:,:,:) = tab_at(:,:,:) * sqrt (omega_old/omega)
!
! recalculate the local part of the pseudopotential
!