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LDA+U: original version of orthoatmwfc (where normalization of atomic-wfc is not enforced) is reintroduced. Forces and stresses are again consistent. 

stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3047 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2006-04-27 08:40:16 +00:00
parent 8f6755ce5c
commit 357506159b
1 changed files with 11 additions and 8 deletions
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19
PW/orthoatwfc.f90
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@ -122,6 +122,7 @@ SUBROUTINE orthoatwfc
CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom)
ENDIF
IF (orthogonalize_wfc) THEN
!
! calculate overlap matrix
!
@ -135,14 +136,14 @@ SUBROUTINE orthoatwfc
#ifdef __PARA
CALL reduce (2 * natomwfc * natomwfc, overlap)
#endif
IF (.not.orthogonalize_wfc) THEN
DO i = 1, natomwfc
DO j = i+1, natomwfc
overlap(i,j) = cmplx(0.d0,0.d0)
overlap(j,i) = cmplx(0.d0,0.d0)
ENDDO
ENDDO
END IF
! IF (.not.orthogonalize_wfc) THEN
! DO i = 1, natomwfc
! DO j = i+1, natomwfc
! overlap(i,j) = cmplx(0.d0,0.d0)
! overlap(j,i) = cmplx(0.d0,0.d0)
! ENDDO
! ENDDO
! END IF
!
! find O^-.5
!
@ -179,6 +180,8 @@ SUBROUTINE orthoatwfc
END IF
ENDDO
END IF ! orthogonalize_wfc
IF (noncolin) THEN
CALL davcio (swfcatom_nc, nwordatwfc, iunat, ik, 1)
ELSE