Instructions for installation of new AIMPAC programs. 1. Download the file aimpacpg.zip or aimpacpg.tar.Z. Inside you will find the following files: contorpg.f, grdvecpg.f - modified versions of contor and grdvec. These should replace the sourcefiles downloaded in aimpac.zip. hereplot.f - a link command sourcefile for installation. compilepg.csh - the command file that compiles the programs. Make sure all 4 files are in the same directory, preferably your aimpac directory, for simplicity. 2. Download and install the PGPLOT graphics library from the website indicated. Please be careful in following the instructions for installation, and make note of where the library has been installed on the directory tree. PLEASE direct any problems with installation to the CalTech site, not us. 3. Modify compilepg.csh. Here is the file in full: **** #! /bin/csh unalias rm set FORT=g77 set LIBPG="/home/progs/pgplot/pgplot/libpgplot.a" set LIBX11="-L /usr/X11R6/lib -lX11" $FORT -c hereplot.f foreach i ( contor grdvec ) $FORT -O -o $i $i.f hereplot.o $LIBPG -lc -lbsd $LIBX11 end rm hereplot.o **** You will have to modify this file to reflect your own system; these settings are for our computer: FORT: the fortran compiler on your computer. LIBPG: the location of the libpgplot.a file, which is the library that contor and grdvec will link to during compiling. LIBX11: where the X11 library is on your computer. This is particular to a computer that has Xwindows installed on it; if Xwindows is not installed, omit this line, and the -lbsd $LIBX11 section of line 8. Note on line 7, ( foreach i ( contor grdvec ) ): the compiler will look for the files contor.f and grdvec.f. PLEASE remember that the files provided are contorpg.f and grdvecpg.f, solely in order to differentiate them from the contor.f and grdvec.f provided in aimpac.zip. Either replace the old contor.f and grdvec.f with the new files, or change line 7 to reflect the different names. Note on line 8, ( $FORT -O -o $i $i.f hereplot.o $LIBPG -lc -lbsd $LIBX11 ): Please note that the settings -lc and -lbsd $LIBX11 may not necessarily be correct for your compiler, or there may be necessary options that are not listed. Please consult your compiler program manual for what the correct settings should be. PLEASE do not e-mail us if these settings are not correct; we dont know what machine or compiler you are using, and therefore cannot tell you how to modify your compiler options. 4. Set the file compilepg.csh to executable, ie. x compilepg.csh. 5. run the executable compilepg.csh, which will compile the programs, with the appropriate links to the PGPLOT library. Instructions for use of new AIMPAC programs. 1. Run gridv as normal, to generate .grd file. 2. Run command: contorpg grdfile xw|psfile where grdfile is the name of the .grd file (without the .grd suffix). The second option can either be typed in as xw, which must be used in conjunction with Xwindows, or the desired filename for the postscript file that will be generated (without the .ps suffix). This will generate a contour plot as described in the gridv manual. 3. Run command: grdvecpg vecfile wfnfile xw|psfile where vecfile is the input .vec file, and wfnfile is the .wfn file. This will generate a gradient vector plot, as described in the grdvec manual. Using Postscript: If you are generating postscript files, you must have a postscript viewer, or a postscript compatible printer. Note that these two programs generate separate postscript files that are meant to be viewed together; the contour plot of rho, for example, provided by contor, with the interatomic paths and zero-flux surfaces provided by grdvec. The two postscript files can be merged by whatever software program you have available, or by manual modification of the files, which we leave to you.