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quantum-espresso
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- error message called in the wrong place 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3676 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2007-01-16 13:48:31 +00:00
parent 93ad1c84c3
commit 17be3ddf1a
1 changed files with 17 additions and 9 deletions
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26
CPV/ortho.f90
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@ -158,6 +158,8 @@
!
! rho = <s'c0|s|cp>
!
CALL start_clock( 'rhoset' )
!
CALL rhoset( cp, ngwx, phi, bephi, nkbx, qbecp, n, nss, istart, rhos, nr, descla )
!
IF( iter_node ) THEN
@ -193,6 +195,8 @@
!
END IF
CALL stop_clock( 'rhoset' )
CALL start_clock( 'rsg' )
!
@ -220,8 +224,6 @@
!
CALL stop_clock( 'rsg' )
!
IF( info /= 0 ) CALL errore( ' ortho ', ' allocating matrixes ', 4 )
!
! sig = 1-<cp|s|cp>
!
CALL sigset( cp, ngwx, becp, nkbx, qbecp, n, nss, istart, sig, nr, descla )
@ -230,6 +232,8 @@
!
CALL tauset( phi, ngwx, bephi, nkbx, qbephi, n, nss, istart, tau, nr, descla )
!
CALL start_clock( 'ortho_iter' )
!
IF( iopt == 0 ) THEN
!
CALL ortho_iterate( iter, diff, s, nr, rhod, x0, nx0, sig, rhoa, rhos, tau, nss, descla)
@ -240,6 +244,8 @@
!
END IF
!
CALL stop_clock( 'ortho_iter' )
!
DEALLOCATE( rhoa, rhos, rhod, s, sig, tau )
!
CALL consistency_check( x0 )
@ -325,7 +331,7 @@
USE control_flags, ONLY: force_pairing
USE io_global, ONLY: stdout, ionode
USE cp_interfaces, ONLY: ortho_gamma
USE descriptors, ONLY: nlac_ , ilac_
USE descriptors, ONLY: nlac_ , ilac_ , lambda_node_
!
IMPLICIT NONE
!
@ -375,12 +381,14 @@
istart = iupdwn(iss)
nc = descla( nlac_ , iss )
ic = descla( ilac_ , iss )
DO i = 1, nc
qbephi(inl,i,iss) = qbephi(inl,i,iss) &
& + qqf * bephi(jnl,i+ic-1+istart-1)
qbecp (inl,i,iss) = qbecp (inl,i,iss) &
& + qqf * becp (jnl,i+ic-1+istart-1)
END DO
IF( descla( lambda_node_ , iss ) ) THEN
DO i = 1, nc
qbephi(inl,i,iss) = qbephi(inl,i,iss) &
+ qqf * bephi(jnl,i+ic-1+istart-1)
qbecp (inl,i,iss) = qbecp (inl,i,iss) &
+ qqf * becp (jnl,i+ic-1+istart-1)
END DO
END IF
END DO
END DO
ENDIF