scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

check_tables must be called only in the case of variable cell dynamics. 

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2400 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2005-11-01 22:40:42 +00:00
parent 7e71136c35
commit cfb3560db2
1 changed files with 17 additions and 21 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

38
CPV/cprsub.f90
View File

@ -124,32 +124,30 @@ subroutine formf( tfirst, eself )
return
end subroutine formf
!
!-----------------------------------------------------------------------
subroutine newnlinit
SUBROUTINE newnlinit()
!-----------------------------------------------------------------------
!
! this routine calculates arrays beta, qradb, qq, qgb, rhocb
! and derivatives w.r.t. cell parameters dbeta, dqrad
! See also comments in nlinit
! ... this routine calculates arrays beta, qradb, qq, qgb, rhocb
! ... and derivatives w.r.t. cell parameters dbeta, dqrad
! ... See also comments in nlinit
!
use control_flags, ONLY : tpre
use pseudopotential, ONLY : interpolate_beta, interpolate_qradb
use pseudopotential, ONLY : exact_beta, tpstab, check_tables
USE core, ONLY : core_charge_ftr
!
implicit none
IMPLICIT NONE
!
LOGICAL :: recompute_table
!
! initialization for vanderbilt species
! ... initialization for vanderbilt species
!
recompute_table = check_tables( )
recompute_table = tpre .AND. check_tables()
!
IF( recompute_table ) THEN
CALL errore(' newnlinit ', ' interpolation tables recalculation, not implemented yet ', 1 )
END IF
IF ( recompute_table ) &
CALL errore( ' newnlinit', &
'interpolation tables recalculation, not implemented yet', 1 )
!
CALL interpolate_qradb( tpre )
!
@ -161,22 +159,20 @@ subroutine newnlinit
!
ELSE
!
CALL exact_beta( tpre ) ! this is mainly for testing
! ... this is mainly for testing
!
CALL exact_beta( tpre )
!
END IF
!
! non-linear core-correction ( rhocb(ig,is) )
! ... non-linear core-correction ( rhocb(ig,is) )
!
CALL core_charge_ftr( tpre )
!
return
RETURN
!
end subroutine newnlinit
END SUBROUTINE newnlinit
!
!-----------------------------------------------------------------------
subroutine nlfh( bec, dbec, lambda )
!-----------------------------------------------------------------------