mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-27 21:55:30 -04:00
HvD: In the CVS era the $Id: $ tags in the source code files would
automatically be expanded to include useful information about the checkin (including the file's revision number). With the switch over to SVN this was lost because SVN only does this expansion if you explicitly ask for it (for every single file). I have added a script to the contrib directory that sets the appropriate property to get SVN to do this expansion. This script will make it easy to do this every time new source files are added. It is called svn_expand_Id, the script contains some comments that explain the issue and how it addresses this. This checkin sets this property for a subset of the relevant files (trying to commit all files at once failed with svn crashing). In future the script will only affect those files for which the property was not set before.
This commit is contained in:
Huub Van Dam
parent
4c09d902c2
commit
8d1789fbbc
610 changed files with 622 additions and 622 deletions
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@ -1,4 +1,4 @@
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# $Id: GNUmakefile,v 1.8 2008-09-29 20:21:59 edo Exp $
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# $Id$
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LIBRARY = lib64to32.a
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OBJ_OPTIMIZE = yscal.o ycopy.o ydot.o ygemm.o ygemv.o \
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@ -1,5 +1,5 @@
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subroutine ifily(n,val,a,ia)
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C$Id: ifily.F,v 1.1 2005-11-09 21:39:31 edo Exp $
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C$Id$
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implicit none
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integer n, val, a(*), ia, i
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c
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@ -1,6 +1,6 @@
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integer function ixamax(n,dx,incx)
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*
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* $Id: ixamax.F,v 1.1 2005-12-28 18:09:49 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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integer function iyamax(n,dx,incx)
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*
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* $Id: iyamax.F,v 1.1 2005-11-02 17:13:58 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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subroutine xaxpy(n,za,zx,incx,zy,incy)
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*
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* $Id: xaxpy.F,v 1.1 2005-11-02 17:13:58 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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subroutine xcopy(n,dx,incx,dy,incy)
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*
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* $Id: xcopy.F,v 1.1 2005-12-28 18:09:49 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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double complex function xdotc(n,dx,incx,dy,incy)
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*
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* $Id: xdotc.F,v 1.1 2005-12-28 18:09:49 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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SUBROUTINE XGEMM (TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB,
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$ BETA, C, LDC )
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C $Id: xgemm.F,v 1.1 2005-11-02 17:13:58 edo Exp $
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C $Id$
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implicit none
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#include "y64.fh"
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* .. Scalar Arguments ..
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@ -1,7 +1,7 @@
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SUBROUTINE xHEEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK,
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$ INFO )
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c
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* $Id: xheev.F,v 1.2 2005-11-03 06:09:53 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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subroutine xscal(n,za,zx,incx)
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*
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* $Id: xscal.F,v 1.1 2005-11-02 17:13:59 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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double precision function yasum(n,dx,incx)
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*
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* $Id: yasum.F,v 1.1 2005-11-02 17:13:59 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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subroutine yaxpy(n,da,dx,incx,dy,incy)
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*
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* $Id: yaxpy.F,v 1.1 2005-11-02 17:13:59 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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subroutine ycopy(n,dx,incx,dy,incy)
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*
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* $Id: ycopy.F,v 1.1 2005-11-02 17:13:59 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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double precision function ydot(n,dx,incx,dy,incy)
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*
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* $Id: ydot.F,v 1.1 2005-11-02 17:13:59 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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SUBROUTINE YGEBAK( JOB, SIDE, N, ILO, IHI, SCALE, M, V, LDV,
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$ INFO )
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c $Id: ygebak.F,v 1.1 2005-11-02 17:13:59 edo Exp $
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c $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,5 +1,5 @@
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SUBROUTINE YGEBAL( JOB, N, A, LDA, ILO, IHI, SCALE, INFO )
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c $Id: ygebal.F,v 1.1 2005-11-02 17:13:59 edo Exp $
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c $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,7 +1,7 @@
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SUBROUTINE YGEEV( JOBVL, JOBVR, N, A, LDA, WR, WI, VL, LDVL, VR,
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$ LDVR, WORK, LWORK, INFO )
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*
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* $Id: ygeev.F,v 1.1 2008-09-29 20:21:59 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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SUBROUTINE YGEHRD( N, ILO, IHI, A, LDA, TAU, WORK, LWORK, INFO )
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c $Id: ygehrd.F,v 1.2 2005-11-09 02:07:17 edo Exp $
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c $Id$
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*
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implicit none
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#include "y64.fh"
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SUBROUTINE YGEMM (TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB,
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$ BETA, C, LDC )
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C $Id: ygemm.F,v 1.1 2005-11-02 17:14:00 edo Exp $
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C $Id$
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implicit none
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#include "y64.fh"
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CHARACTER*1 TRANSA, TRANSB
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@ -1,7 +1,7 @@
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SUBROUTINE YGEMV ( TRANS, M, N, ALPHA, A, LDA, X, INCX,
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$ BETA, Y, INCY )
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*
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* $Id: ygemv.F,v 1.1 2005-11-02 17:14:00 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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SUBROUTINE YGER ( M, N, ALPHA, X, INCX, Y, INCY, A, LDA )
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*
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* $Id: yger.F,v 1.1 2005-11-02 17:14:00 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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SUBROUTINE YGESV( N, NRHS, A, LDA, IPIV, B, LDB, INFO )
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*
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* $Id: ygesv.F,v 1.1 2005-11-02 17:14:00 edo Exp $
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* $Id$
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* .. Scalar Arguments ..
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implicit none
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#include "y64.fh"
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@ -1,6 +1,6 @@
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SUBROUTINE YGESVD( JOBU, JOBVT, M, N, A, LDA, S, U, LDU, VT, LDVT,
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$ WORK, LWORK, INFO )
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* $Id: ygesvd.F,v 1.2 2005-11-03 03:55:56 edo Exp $
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* $Id$
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implicit none
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#include "y64.fh"
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CHARACTER JOBU, JOBVT
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@ -1,6 +1,6 @@
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SUBROUTINE YHSEQR( JOB, COMPZ, N, ILO, IHI, H, LDH, WR, WI, Z,
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$ LDZ, WORK, LWORK, INFO )
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c $Id: yhseqr.F,v 1.1 2005-11-02 17:14:00 edo Exp $
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c $Id$
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*
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implicit none
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#include "y64.fh"
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SUBROUTINE YLACPY( UPLO, M, N, A, LDA, B, LDB )
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c
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* $Id: ylacpy.F,v 1.1 2005-11-02 17:14:00 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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SUBROUTINE yLAGTF( N, A, LAMBDA, B, C, TOL, D, IN, INFO )
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c
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* $Id: ylagtf.F,v 1.1 2005-11-02 17:14:01 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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@ -2,7 +2,7 @@
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implicit none
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#include "y64.fh"
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c
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* $Id: ylagts.F,v 1.1 2005-11-02 17:14:01 edo Exp $
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* $Id$
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c
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INTEGER INFO, JOB, N
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DOUBLE PRECISION TOL
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DOUBLE PRECISION FUNCTION YLANGE( NORM, M, N, A, LDA, WORK )
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c
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* $Id: ylange.F,v 1.1 2005-11-02 17:14:01 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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subroutine yLARNV( IDIST, ISEED, N, X )
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c
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* $Id: ylarnv.F,v 1.1 2005-11-02 17:14:01 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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SUBROUTINE YLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
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c
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* $Id: ylascl.F,v 1.1 2005-11-02 17:14:01 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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SUBROUTINE YLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
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c
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* $Id: ylaset.F,v 1.1 2005-11-02 17:14:01 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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DOUBLE PRECISION FUNCTION YNRM2 ( N, X, INCX )
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*
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* $Id: ynrm2.F,v 1.1 2005-11-02 17:14:01 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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SUBROUTINE YORGHR( N, ILO, IHI, A, LDA, TAU, WORK, LWORK, INFO )
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c $Id: yorghr.F,v 1.1 2005-11-02 17:14:02 edo Exp $
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c $Id$
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*
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implicit none
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#include "y64.fh"
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*
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* $Id: yposv.F,v 1.1 2005-11-02 17:14:02 edo Exp $
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* $Id$
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*
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SUBROUTINE YPOSV( UPLO, N, NRHS, A, LDA, B, LDB, INFO )
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SUBROUTINE YPOTRF( UPLO, N, A, LDA, INFO )
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c
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* $Id: ypotrf.f,v 1.1 2005-12-06 16:59:50 edo Exp $
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* $Id$
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c
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CHARACTER UPLO
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INTEGER INFO, LDA, N
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SUBROUTINE YPOTRI( UPLO, N, A, LDA, INFO )
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c
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* $Id: ypotri.f,v 1.1 2005-12-06 16:59:50 edo Exp $
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* $Id$
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c
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CHARACTER UPLO
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INTEGER INFO, LDA, N
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subroutine yrot (n,dx,incx,dy,incy,c,s)
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*
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* $Id: yrot.F,v 1.1 2005-11-02 17:14:02 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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subroutine yscal(n,da,dx,incx)
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*
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* $Id: yscal.F,v 1.1 2005-11-02 17:14:02 edo Exp $
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* $Id$
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*
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c
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implicit none
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SUBROUTINE YSPSVX( FACT, UPLO, N, NRHS, AP, AFP, IPIV, B, LDB, X,
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$ LDX, RCOND, FERR, BERR, WORK, IWORK, INFO )
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c
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* $Id: yspsvx.F,v 1.1 2005-11-02 17:14:02 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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SUBROUTINE YSTERF( N, D, E, INFO )
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c
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* $Id: ysterf.F,v 1.1 2005-11-02 17:14:02 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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subroutine yswap (n,dx,incx,dy,incy)
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*
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* $Id: yswap.F,v 1.1 2005-11-02 17:14:02 edo Exp $
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* $Id$
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*
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implicit none
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#include "y64.fh"
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SUBROUTINE YSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
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c
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* $Id: ysyev.F,v 1.1 2005-11-02 17:14:03 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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SUBROUTINE YSYGV( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,
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$ LWORK, INFO )
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c
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* $Id: ysygv.F,v 1.1 2005-12-28 18:09:49 edo Exp $
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* $Id$
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c
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implicit none
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#include "y64.fh"
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SUBROUTINE YTREVC( SIDE, HOWMNY, SELECT, N, T, LDT, VL, LDVL, VR,
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$ LDVR, MM, M, WORK, INFO )
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c $Id: ytrevc.F,v 1.1 2005-11-02 17:14:03 edo Exp $
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c $Id$
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*
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implicit none
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#include "y64.fh"
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@ -1,4 +1,4 @@
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# $Id: GNUmakefile,v 1.5 2008-04-22 21:59:58 niri Exp $
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# $Id$
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LIBRARY = libbq.a
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OBJ = bq_input.o bq_data.o bq_rtdb.o bq_main.o
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c $Id: bq_data.F,v 1.12 2008-03-18 18:10:11 marat Exp $
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c $Id$
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block data initial_bq_data
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implicit none
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#include "bq_data.fh"
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|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: bq_data.fh,v 1.2 2005-04-13 02:02:01 marat Exp $
|
||||
* $Id$
|
||||
*
|
||||
|
||||
integer max_bq
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
c $Id: bq_input.F,v 1.8 2006-10-06 06:56:59 marat Exp $
|
||||
c $Id$
|
||||
|
||||
subroutine bq_input(rtdb)
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
c $Id: bq_main.F,v 1.6 2008-04-22 21:59:58 niri Exp $
|
||||
c $Id$
|
||||
|
||||
function bq_init(rtdb)
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: bq_params.fh,v 1.2 2008-04-22 21:59:58 niri Exp $
|
||||
* $Id$
|
||||
*
|
||||
character*(*) bq_default
|
||||
parameter(bq_default="default")
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
c $Id: bq_rtdb.F,v 1.3 2005-04-06 19:53:06 edo Exp $
|
||||
c $Id$
|
||||
|
||||
subroutine bq_tag_ncent(namespace,tag)
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
#$Id: GNUmakefile,v 1.18 2009-03-05 18:11:21 d3p975 Exp $
|
||||
#$Id$
|
||||
# makefile,v 1.8 1994/12/05 20:37:08 og845 Exp
|
||||
|
||||
OBJ_OPTIMIZE = dplot.o get_grid.o create_contour.o dmat.o errmem.o \
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
. no_of_spacings,
|
||||
& What,Spin,Orb_No)
|
||||
*
|
||||
* $Id: create_contour.F,v 1.35 2009-03-05 17:53:50 d3p975 Exp $
|
||||
* $Id$
|
||||
*
|
||||
Implicit None
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
SubRoutine DMat(Geom,Basis,g_Vec,g_Dns,nOcc,nBF)
|
||||
*
|
||||
* $Id: dmat.F,v 1.7 2003-10-17 22:54:43 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
Implicit None
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
Logical Function DPlot(rtdb)
|
||||
*
|
||||
* $Id: dplot.F,v 1.34 2009-03-05 17:59:26 d3p975 Exp $
|
||||
* $Id$
|
||||
*
|
||||
Implicit None
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine dplot_dosinit(rtdb,filename)
|
||||
C $Id: dplot_dos.F,v 1.4 2005-09-20 21:04:16 edo Exp $
|
||||
C $Id$
|
||||
implicit none
|
||||
#include "geom.fh"
|
||||
#include "bas.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
SubRoutine DPlot_Input(rtdb)
|
||||
*
|
||||
* $Id: dplot_input.F,v 1.14 2009-03-05 17:57:27 d3p975 Exp $
|
||||
* $Id$
|
||||
*
|
||||
Implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
SubRoutine ErrMem(LResult,Note,iRC)
|
||||
*
|
||||
* $Id: errmem.F,v 1.4 2003-10-17 22:54:43 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
Implicit None
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
& XYZ,Charge,Tags,AMt,BMt,Dst,
|
||||
& STD,Tot_Charge)
|
||||
*
|
||||
* $Id: get_charges.F,v 1.8 2003-10-27 02:34:17 edo Exp $
|
||||
* $Id$
|
||||
*
|
||||
Implicit None
|
||||
*
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
SubRoutine Get_Dens(Geom,Basis,nSet,nBF,g_Vec,g_Dns,
|
||||
& Spin,File_Vec,nOrb,k_Orb,iProc)
|
||||
*
|
||||
* $Id: get_dens.F,v 1.4 2003-10-17 22:54:43 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
Implicit None
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
& Volume,Out_Unit,iProc,Where,
|
||||
& nAtom,XYZ,What,lgaussian,charge)
|
||||
*
|
||||
* $Id: get_grid.F,v 1.8 2003-10-17 22:54:43 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
Implicit None
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
#
|
||||
# $Id: GNUmakefile,v 1.26 2008-02-29 19:27:43 niri Exp $
|
||||
# $Id$
|
||||
#
|
||||
|
||||
LIBRARY = libdriver.a
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: coptopt.fh,v 1.14 2007-05-23 22:13:12 d3p307 Exp $
|
||||
* $Id$
|
||||
*
|
||||
c
|
||||
c Defintions of /coptopt/ and /coptimize/
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine driver_input(rtdb)
|
||||
*
|
||||
* $Id: driver_input.F,v 1.13 2008-02-29 19:27:43 niri Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: lbfgs-b_driver.F,v 1.9 2007-05-23 22:13:55 d3p307 Exp $
|
||||
* $Id$
|
||||
*
|
||||
c Modified driver for use in NWChem (MV)
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
*
|
||||
* $Id: lbfgs_utils.F,v 1.2 2005-09-01 00:47:50 marat Exp $
|
||||
* $Id$
|
||||
subroutine lbfgs_compute_info(n,x,x0,g,xmax,xrms,gmax,grms)
|
||||
implicit none
|
||||
#include "rtdb.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
logical function drv_lst(rtdb)
|
||||
*
|
||||
* $Id: lst_drv.F,v 1.9 2003-10-17 22:54:49 carlfahl Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "mafdecls.fh"
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
logical function oniom_energy(rtdb)
|
||||
*
|
||||
* $Id: oniom.F,v 1.13 2009-03-12 20:42:05 niri Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
integer rtdb
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
logical function driver(rtdb)
|
||||
*
|
||||
* $Id: opt_drv.F,v 1.118 2009-03-12 20:42:05 niri Exp $
|
||||
* $Id$
|
||||
*
|
||||
implicit none
|
||||
#include "errquit.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
#
|
||||
# $Id: GNUmakefile,v 1.19 2004-07-29 16:28:52 windus Exp $
|
||||
# $Id$
|
||||
#
|
||||
|
||||
SUBDIRS = analytic
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# $Id: GNUmakefile,v 1.17 2009-01-16 05:29:55 niri Exp $
|
||||
# $Id$
|
||||
|
||||
SUBDIRS = dft
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# $Id: GNUmakefile,v 1.12 2005-09-27 20:05:05 edo Exp $
|
||||
# $Id$
|
||||
|
||||
OBJ = xc_d2expl.o
|
||||
OBJ_OPTIMIZE = xc_cpks_coeff.o \
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
subroutine dft_3dacc(g_fock,buf,imat,imat2,
|
||||
, ifirst,ilast,jfirst,jlast,ldin)
|
||||
C$Id: dft_3dacc.F,v 1.4 2003-10-17 22:55:14 carlfahl Exp $
|
||||
C$Id$
|
||||
implicit none
|
||||
integer g_fock
|
||||
integer imat,imat2
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@ c making multiple XC matrices for CPKS
|
|||
c
|
||||
c BGJ - 8/98
|
||||
c
|
||||
c $Id: xc_cpks_coeff.F,v 1.12 2008-02-01 22:27:00 niri Exp $
|
||||
c $Id$
|
||||
c
|
||||
c 2/02 So Hirata --- added a code for triplet excitation or
|
||||
c instability calculation and the corresponding logical argu-
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@ c Computes explicit nuclear 2nd derivatives of the XC energy
|
|||
c
|
||||
c BGJ - 8/98
|
||||
c
|
||||
c $Id: xc_d2expl.F,v 1.14 2008-02-01 22:27:00 niri Exp $
|
||||
c $Id$
|
||||
c
|
||||
Subroutine xc_d2expl(tol_rho, scr,
|
||||
& Amat, Amat2, Acof2, Cmat, Cmat2, Ccof2, Mmat, Mmat2, Mcof2,
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine xc_exit_index(l_cntoce, l_cntobfr, l_cetobfr,
|
||||
& l_rdens_atom)
|
||||
c
|
||||
c $Id: xc_exit_index.F,v 1.2 2003-10-17 22:55:14 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Cleans up indexing and reduced density arrays used by several
|
||||
c XC routines
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
& k_cntobfr, l_cetobfr, k_cetobfr,
|
||||
& l_rdens_atom, k_rdens_atom)
|
||||
c
|
||||
c $Id: xc_init_index.F,v 1.4 2005-02-11 07:27:42 edo Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Sets up indexing and reduced density arrays used by several
|
||||
c XC routines
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
subroutine xc_hessian(geom,rtdb, nbf,basis,
|
||||
, g_dens, nactive,oactive, hess, scftype)
|
||||
c
|
||||
c $Id: xc_nucder_gen.F,v 1.18 2005-10-07 19:48:06 edo Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Wrapper routine for XC hessian without fitting
|
||||
c
|
||||
|
|
@ -33,7 +33,7 @@ c
|
|||
subroutine xc_cpks_rhs(geom,rtdb,nbf,basis,
|
||||
, g_dens, nactive, oactive, g_rhs,scftype)
|
||||
c
|
||||
c $Id: xc_nucder_gen.F,v 1.18 2005-10-07 19:48:06 edo Exp $
|
||||
c $Id$
|
||||
c
|
||||
c Wrapper routine for XC CPKS RHS without fitting
|
||||
c
|
||||
|
|
@ -63,7 +63,7 @@ c
|
|||
, g_dens, nactive, oactive, hess, g_rhs,
|
||||
& calc_type)
|
||||
c
|
||||
c $Id: xc_nucder_gen.F,v 1.18 2005-10-07 19:48:06 edo Exp $
|
||||
c $Id$
|
||||
c
|
||||
c General routine for XC hessian and CPKS RHS without fitting
|
||||
c Should not be called directly by client, but through wrapper routines
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: get_wdens.F,v 1.3 2003-10-17 22:55:13 carlfahl Exp $
|
||||
C $Id$
|
||||
C
|
||||
subroutine get_wdens(g_dens,ndens,theory,scftype,rtdb,
|
||||
* g_wdens,nbfs)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: hess_anal.F,v 1.26 2007-09-14 18:29:11 niri Exp $
|
||||
C $Id$
|
||||
C
|
||||
logical function hess_anal(rtdb)
|
||||
C
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: hess_cphf.F,v 1.53 2003-10-17 22:55:13 carlfahl Exp $
|
||||
C $Id$
|
||||
C
|
||||
subroutine hess_cphf(rtdb)
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: hess_dipder.F,v 1.7 2003-10-17 22:55:13 carlfahl Exp $
|
||||
C $Id$
|
||||
C
|
||||
subroutine hess_dipder(geom,basis,dder,g_dens,n3xyz,ncent)
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
c $Id: hess_hssout.F,v 1.1 2001-04-05 22:25:06 windus Exp $
|
||||
c $Id$
|
||||
SUBROUTINE hess_hssout(V,M,N,NDIM)
|
||||
IMPLICIT none
|
||||
#include "stdio.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: hess_info.fh,v 1.13 2008-05-13 21:29:35 niri Exp $
|
||||
C $Id$
|
||||
C
|
||||
c Hold all of the variables common to all hessian calculations.
|
||||
c Wavefunction specific variables are set in the directories below.
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: hess_init.F,v 1.63 2009-01-25 02:27:01 niri Exp $
|
||||
C $Id$
|
||||
C
|
||||
subroutine hess_init(rtdb)
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
c
|
||||
C $Id: hess_print.F,v 1.1 2002-10-24 00:33:12 edo Exp $
|
||||
C $Id$
|
||||
c
|
||||
subroutine hess_print
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
c $Id: hess_pxfy.F,v 1.7 2002-01-16 17:21:38 windus Exp $
|
||||
c $Id$
|
||||
c
|
||||
subroutine hess_pxfy(hess, g_sol, g_rhs, oactive, ncent,
|
||||
& restr, vlen)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: hess_restart.F,v 1.10 2003-10-17 22:55:13 carlfahl Exp $
|
||||
C $Id$
|
||||
C
|
||||
subroutine hess_restart(rtdb, restr)
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: hess_sxsy.F,v 1.7 2003-10-17 22:55:13 carlfahl Exp $
|
||||
C $Id$
|
||||
C
|
||||
subroutine hess_sxsy(hess, e, g_tx, oactive, ncent, nocc,
|
||||
& noffset, urestr)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: hess_tidy.F,v 1.13 2003-10-17 22:55:13 carlfahl Exp $
|
||||
C $Id$
|
||||
C
|
||||
subroutine hess_tidy()
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine hess_wrt
|
||||
* $Id: hess_wrt.F,v 1.6 2003-10-25 18:07:17 edo Exp $
|
||||
* $Id$
|
||||
implicit none
|
||||
#include "mafdecls.fh"
|
||||
#include "hess_info.fh"
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
c
|
||||
c $Id: nucdd_calc.F,v 1.4 2001-10-02 21:52:34 windus Exp $
|
||||
c $Id$
|
||||
c
|
||||
subroutine nucdd_calc(c,zan,nat,dde)
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: nucdd_cont.F,v 1.4 2001-04-05 22:25:06 windus Exp $
|
||||
C $Id$
|
||||
C
|
||||
subroutine nucdd_cont(rtdb)
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
c
|
||||
c $Id: oned_calc.F,v 1.11 2007-11-16 22:35:17 edo Exp $
|
||||
c $Id$
|
||||
c
|
||||
subroutine oned_calc(nxyz,g_rhs,Ibuf,lbuf,Iscr,lscr,
|
||||
* skelsym,doS,doT,doV,geom,basis,nat)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
c
|
||||
c $Id: onedd_calc.F,v 1.13 2003-03-28 17:12:04 bert Exp $
|
||||
c $Id$
|
||||
c
|
||||
subroutine onedd_calc(Hxy,nxyz,Ibuf,lbuf,Iscr,lscr,
|
||||
* skelsym,doS,doT,doV,doECP,
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: onedd_cont.F,v 1.28 2003-10-17 22:55:13 carlfahl Exp $
|
||||
C $Id$
|
||||
C
|
||||
subroutine onedd_cont(rtdb)
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
c#define NBACC 1
|
||||
c
|
||||
c $Id: shell_fock_build.F,v 1.39 2008-12-30 22:16:41 bert Exp $
|
||||
c $Id$
|
||||
c
|
||||
subroutine shell_fock_build(geom,basis, nder, ndens,
|
||||
$ jfac, kfac, tol2e, g_dens, g_fock, osym)
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
c
|
||||
c $Id: sx_dra.F,v 1.5 2003-10-17 22:55:13 carlfahl Exp $
|
||||
c $Id$
|
||||
c
|
||||
c This file holds the DRA write and read routines for the Sx matrices
|
||||
c
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
C
|
||||
C $Id: twodd_cont.F,v 1.38 2003-10-17 22:55:13 carlfahl Exp $
|
||||
C $Id$
|
||||
C
|
||||
subroutine twodd_cont(rtdb)
|
||||
c
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@
|
|||
$ nopen,nbf,pdm2,pdm2a,pdm2b,pdm2c,pdm2d,coeff,
|
||||
$ nshblocks, shmap, shglo, shghi, bfglo, bfghi, bfmap, rbfmap,
|
||||
$ bftoat, shbflo, shbfhi, jfac, kfac)
|
||||
c $Id: twodd_coul_ex.F,v 1.14 2004-02-02 23:22:22 edo Exp $
|
||||
c $Id$
|
||||
c
|
||||
c This routine was essentially stolen from gradients/grad2.F. I will work
|
||||
c to make these routines one after I get things working.
|
||||
|
|
|
|||
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Reference in a new issue