| 10:32:35 AM PST - Wed, Nov 28th 2012 |
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First line, ignore.
Second line, number of grid points in the z, y, and x direction.
Third line, zmin, zmax, ymin, ymax, xmin, xmax in angstrom. I.e., corners of the cube.
Fourth line, first 38 grid points in x-direction.
Fourth line an beyond are read as:
do z=1,ngrid_z
do y=1, ngrid_y
i(read(x,y,z),x=1,ngrid_x)
enddo
enddo
Bert
Quote:Lmyiop Nov 28th 1:48 pmThis is the part of NWCHEM esp plt file:
3 3
39 35 38
-0.12893E+02 0.61073E+01-0.12288E+02 0.47120E+01-0.17464E+02 0.10362E+01
0.410784248392E-01 0.418510519148E-01
0.426156923671E-01 0.433680036952E-01
0.441026428691E-01 0.448130600107E-01
0.454913613670E-01 0.461283009513E-01
what do the numbers in the first, second , third and the fourth line mean? |