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NWChem/web/support/gridbq.patch

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initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
Index: grid_bucket.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_bucket.F,v
retrieving revision 1.17
retrieving revision 1.17.2.1
diff -c -r1.17 -r1.17.2.1
*** grid_bucket.F 2000/07/21 01:46:58 1.17
--- grid_bucket.F 2001/11/08 18:23:24 1.17.2.1
***************
*** 1,6 ****
subroutine grid_buckinit(rtdb)
c
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.
2010-10-29 18:04:21 +00:00
! c$Id$
initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
c
implicit none
c
--- 1,6 ----
subroutine grid_buckinit(rtdb)
c
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.
2010-10-29 18:04:21 +00:00
! c$Id$
initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
c
implicit none
c
***************
*** 23,29 ****
external grid_nsub4
external grid_ncubes,grid_lcube,grid_nxyz
integer max_xyz
! parameter (max_xyz=80000)
logical oprint
c
oprint = util_print('quadrature', print_high)
--- 23,30 ----
external grid_nsub4
external grid_ncubes,grid_lcube,grid_nxyz
integer max_xyz
! double precision eps
! parameter (max_xyz=80000,eps=1d-9)
logical oprint
c
oprint = util_print('quadrature', print_high)
***************
*** 67,82 ****
endif
c
do i=1,ntypes
! lcube(i)=grid_lcube(dble(rad_cutoff(1,i)))
! nxyz=grid_nxyz(dble(rad_cutoff(1,i)),lcube(i))
! shft=0
! if(sub4) then
! nsub4=grid_nsub4(nxyz)
! shft=nsub4**3
endif
- ncubes_type(i)=grid_ncubes(dble(rad_cutoff(1,i)),
- , .false.,dum,lcube(i))
- ncubesmx=max(ncubesmx,ncubes_type(i))
enddo
if(ntypes*ncubesmx.gt.max_xyz) then
l_cube=l_cube*2d0
--- 68,87 ----
endif
c
do i=1,ntypes
! if(abs(rad_cutoff(1,i)).gt.eps) then
! lcube(i)=grid_lcube(dble(rad_cutoff(1,i)))
! nxyz=grid_nxyz(dble(rad_cutoff(1,i)),lcube(i))
! shft=0
! if(sub4) then
! nsub4=grid_nsub4(nxyz)
! shft=nsub4**3
! endif
! ncubes_type(i)=grid_ncubes(dble(rad_cutoff(1,i)),
! , .false.,dum,lcube(i))
! ncubesmx=max(ncubesmx,ncubes_type(i))
! else
! ncubes_type(i)=0
endif
enddo
if(ntypes*ncubesmx.gt.max_xyz) then
l_cube=l_cube*2d0
Index: grid_nbfm.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_nbfm.F,v
retrieving revision 1.7
retrieving revision 1.7.2.1
diff -c -r1.7 -r1.7.2.1
*** grid_nbfm.F 2000/09/21 15:23:53 1.7
--- grid_nbfm.F 2001/11/08 18:23:24 1.7.2.1
***************
*** 1,9 ****
integer function grid_nbfm(basis_hand, mcenters,
& ctr_quad, rad_quad, xyz, qxyz,nq,
& ibf, docset, iniz, ifin, zprim,
! . minexp,ldiff,acc_gauss)
c
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.
2010-10-29 18:04:21 +00:00
! C$Id$
initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
c
implicit none
c
--- 1,9 ----
integer function grid_nbfm(basis_hand, mcenters,
& ctr_quad, rad_quad, xyz, qxyz,nq,
& ibf, docset, iniz, ifin, zprim,
! . minexp,ldiff,acc_gauss,iatype_pt_chg)
c
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.
2010-10-29 18:04:21 +00:00
! C$Id$
initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
c
implicit none
c
***************
*** 19,24 ****
--- 19,25 ----
logical docset(*) ! [output]
integer ldiff(*) ! [in]
double precision minexp(*) ! [in]
+ logical iatype_pt_chg(*) ! [in]
c
#include "bas.fh"
c
***************
*** 45,50 ****
--- 46,52 ----
n1 = 0
npt=0
do 400 ictr=1,mcenters
+ if(iatype_pt_chg(ictr)) goto 400
if (.not.bas_ce2cnr(basis_hand,ictr,ic1,ic2))
& call errquit('Exiting in xc_signf.',11)
***************
*** 139,145 ****
Subroutine xc_make_basis_info(basis_hand, bas_cent_info,
& bas_cset_info, mcenters)
c
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.
2010-10-29 18:04:21 +00:00
! C$Id$
initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
c
implicit none
c
--- 141,147 ----
Subroutine xc_make_basis_info(basis_hand, bas_cent_info,
& bas_cset_info, mcenters)
c
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.
2010-10-29 18:04:21 +00:00
! C$Id$
initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
c
implicit none
c
Index: grid_quadv0b.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_quadv0b.F,v
retrieving revision 1.17
retrieving revision 1.17.2.1
diff -c -r1.17 -r1.17.2.1
*** grid_quadv0b.F 2000/10/17 21:21:04 1.17
--- grid_quadv0b.F 2001/11/08 18:23:24 1.17.2.1
***************
*** 17,23 ****
, nmat, do_scf, do_cpks_l, do_cpks_r,tmat,
, donewbf)
c
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.
2010-10-29 18:04:21 +00:00
! c$Id$
initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
c
implicit none
#include "cgridfile.fh"
--- 17,23 ----
, nmat, do_scf, do_cpks_l, do_cpks_r,tmat,
, donewbf)
c
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.
2010-10-29 18:04:21 +00:00
! c$Id$
initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
c
implicit none
#include "cgridfile.fh"
***************
*** 72,78 ****
mbf_ao=grid_nbfm(AO_bas_han, natoms,
& ictr_buf,rad,xyz,qxyz,nqpts,
& ibf_ao, docset, iniz, ifin, expo,
! & minexp,ldiff,acc_ao_gauss)
if (mbf_ao.eq.0) return
else
if (.not.bas_numcont(AO_bas_han, ncontrset))
--- 72,78 ----
mbf_ao=grid_nbfm(AO_bas_han, natoms,
& ictr_buf,rad,xyz,qxyz,nqpts,
& ibf_ao, docset, iniz, ifin, expo,
! & minexp,ldiff,acc_ao_gauss,iatype_pt_chg)
if (mbf_ao.eq.0) return
else
if (.not.bas_numcont(AO_bas_han, ncontrset))
Index: grid_sphere.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_sphere.F,v
retrieving revision 1.14
retrieving revision 1.14.2.1
diff -c -r1.14 -r1.14.2.1
*** grid_sphere.F 2000/04/26 23:29:09 1.14
--- grid_sphere.F 2001/11/07 20:55:27 1.14.2.1
***************
*** 1,6 ****
logical function grid_insidesp(fnxyz,l_rect,rad)
c
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.
2010-10-29 18:04:21 +00:00
! c$Id$
initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
c
implicit none
integer fnxyz ! [in]
--- 1,6 ----
logical function grid_insidesp(fnxyz,l_rect,rad)
c
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.
2010-10-29 18:04:21 +00:00
! c$Id$
initial check-in for support bit of webpages
2006-01-12 18:48:40 +00:00
c
implicit none
integer fnxyz ! [in]
***************
*** 311,317 ****
integer function grid_nxyz(rad,l_rect)
implicit none
double precision rad,l_rect
! grid_nxyz=nint((rad+rad)/l_rect)
return
end
integer function grid_nsub4(nxyz)
--- 311,321 ----
integer function grid_nxyz(rad,l_rect)
implicit none
double precision rad,l_rect
! if(rad.gt.1d-9) then
! grid_nxyz=nint((rad+rad)/l_rect)
! else
! grid_nxyz=0d0
! endif
return
end
integer function grid_nsub4(nxyz)
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