[CPMD-list] [Fwd: Charge calculation]

[Juerg Hutter]

Hi

please try the following bug fix:

Replace the last subroutine in proppt.F by the following
code:

C     ==================================================================
      SUBROUTINE GIVE_SCR_ESPC(LESPC,TAG)
C     ==--------------------------------------------------------------==
      IMPLICIT NONE
      INCLUDE 'system.h'        !NHG
      INCLUDE 'elct.inc'        !N
      INCLUDE 'pslo.inc'        !TIVAN
C     Arguments
      INTEGER   LESPC
      CHARACTER TAG*30
C     Variables
      INTEGER   IL_QPHI, LRNLSM
C     ==--------------------------------------------------------------==
      CALL GIVE_QPHI(IL_QPHI)
      IF(TIVAN) THEN
         CALL GIVE_SCR_RNLSM(LRNLSM,TAG,N,.FALSE.)
      ELSE
         LRNLSM=0
      ENDIF
      LESPC=MAX(2*NHG+IL_QPHI,LRNLSM)
      TAG='2*NHG+IL_QPHI'
C     ==--------------------------------------------------------------==
      RETURN
      END
C     ==================================================================




----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Fri, 15 Nov 2002, Julia Khalack wrote:

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