[CPMD-list] compiler

[Juerg Hutter]

Hi

there is no way to compile CPMD with g77. g77 is missing
an essential extension to F77 (POINTER).
You need one of the commercial compilers on Linux
(ABSOFT, PGI, INTEL, LAHEY).

We do not support the Lahey compiler at the moment.
However, I downloaded the trial version of the
compiler and was able to get a working executable
with little effort.

The Makefile options were

FFLAGS =
LFLAGS = -lfj9i6 -lblas -llapack -lf2c
CFLAGS =
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT
CC = gcc -O2 -Wall
FC = lf95 -c
LD = lf95

I had to change the file csize.F (see attachment)
This can certainly be optimized by choosing the
correct compiler flags.


Juerg

----------------------------------------------------------
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
----------------------------------------------------------


On 2002 xxx 2020, ÐÜÓñÃ÷ wrote:

>
> Dear All,
>     I dont know whether I can compile the cpmd without portland Group fortran compiler or not.
> In fact, I can not compile the project using the g77 of redhat 7.3 on my pc P4 1.6G.
> Last time, I asked some question about Lahey Linux Fortran compiler, but till now, I can
> not settle the question. I can not find the functions which I should modify. Anybody can help me.
> I scan the past list archives, there is another person use the lf95, and I met the same
> problems as him.
> thanks
> yours xiong
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>

-------------- next part --------------
C     ==================================================================
      SUBROUTINE CSIZE(C2,NSTATE,GEMAX,CNORM)
C     ==--------------------------------------------------------------==
      IMPLICIT NONE
      INCLUDE 'system.h'
      INCLUDE 'elct.inc'
      INCLUDE 'kpts.inc'
      INCLUDE 'spin.inc'
C     Arguments
      INTEGER    NSTATE
      COMPLEX*16 C2(NGWK,NSTATE)
      REAL*8     GEMAX,CNORM
C     Variables
      DIMENSION  F(NSTATE)
      COMPLEX*16 ZGIVE
      REAL*8     DDOT,DOTP,GU,GD
      INTEGER    NOCC,I,IABS,NOU,NOD,
     &           IZAMAX
C     ==--------------------------------------------------------------==
      IF(TLSD) THEN
        NOU=0
        DO I=1,NSUP
          IF(F(I).GT.1.D-5) NOU=NOU+1
        ENDDO
        IABS=IZAMAX(NOU*NGWK,C2,1)
        GEMAX=CDABS(ZGIVE(C2(1,1),IABS))
        IF(NOU.EQ.0) GU=0.0D+00 ! cmb
        NOD=0
        DO I=NSUP+1,NSTATE
          IF(F(I).GT.1.D-5) NOD=NOD+1
        ENDDO
        IABS=IZAMAX(NOD*NGWK,C2(1,NSUP+1),1)
        GEMAX=MAX(CDABS(ZGIVE(C2(1,NSUP+1),IABS)),GEMAX)
        IF(NOD.EQ.0) GD=0.0D+00 ! cmb
        NOCC=NOD+NOU
        CNORM=0.0D0
        IF(TKPNT) THEN
          DO I=1,NOU
            CNORM=CNORM+DDOT(2*NGWK,C2(1,I),C2(1,I))
          ENDDO
          DO I=NSUP+1,NSUP+NOD
            CNORM=CNORM+DDOT(2*NGWK,C2(1,I),C2(1,I))
          ENDDO
        ELSE
          DO I=1,NOU
            CNORM=CNORM+DOTP(NGW,C2(1,I),C2(1,I))
          ENDDO
          DO I=NSUP+1,NSUP+NOD
            CNORM=CNORM+DOTP(NGW,C2(1,I),C2(1,I))
          ENDDO
        ENDIF
      ELSE
        NOCC=0
        DO I=1,NSTATE
          IF(F(I).GT.1.D-5) NOCC=NOCC+1
        ENDDO
        IABS=IZAMAX(NOCC*NGWK,C2,1)
        GEMAX=CDABS(ZGIVE(C2(1,1),IABS))
        CNORM=0.0D0
        IF(TKPNT) THEN
          DO I=1,NOCC
            CNORM=CNORM+DDOT(2*NGWK,C2(1,I),C2(1,I))
          ENDDO
        ELSE
          DO I=1,NOCC
            CNORM=CNORM+DOTP(NGW,C2(1,I),C2(1,I))
          ENDDO
        ENDIF
      ENDIF
#ifdef PARALLEL
      CALL GLOSUM(1,CNORM)
      CALL GLOMAX(1,GEMAX)
#endif
      CNORM=DSQRT(CNORM/(NOCC*NGWKS))
C     ==--------------------------------------------------------------==
      RETURN
      END
C     ==================================================================