| 10:30:28 AM PST - Thu, Nov 29th 2012 |
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If you would search for these terms in the esp directory you will see where they are defined and you can figure out what they are. Also, the answers to the previous question you asked on this forum ( http://nwchemgit.github.io/Special_AWCforum/st/id685/NWCHEM_esp_plt_file_format.ht... ) gives you practically all the answers as these are the same variables written to the plt file.
mgrid = number of grad points in each direction
ngrid = is a counter over the grid points (see how it is incremented through the loop structure)
xmin = defines one corner of the cube of grid points
For dble, you should open a Fortran book, still is a standard function.
Bert
Quote:Lmyiop Nov 29th 4:33 amI have read the "esp_grid.F" file's source code in NWCHEM 6.0. And I want to know what are the meaning of "mgrid", "ngrid", "dble" and "xmin"? Parts of the source code in "esp_grid.F" file is as follow:
c
c determine actual number of grid points
c
if(me.eq.0) then
rcut2=rcut*rcut
ngrid=1
do 1 iz=0,mgrid(3)+1
do 2 iy=0,mgrid(2)+1
do 3 ix=0,mgrid(1)+1
g(1,ngrid)=xmin(1)-rcut+dble(ix)*spac
g(2,ngrid)=xmin(2)-rcut+dble(iy)*spac
g(3,ngrid)=xmin(3)-rcut+dble(iz)*spac[/quote]
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