Plot-CEEIS

Download Plot-CEEIS Perl Script

This perl script will read a GAMESS CEEIS output, extract the DEMAT and extrapolation data and generate a GNUPLOT script to make plots.

Usage

plot-ceeis [options] gamess-output

      Options
        --no-plot                   Disable writting of GNUPlot file.
        --gnuplot-file=filename     Name and location of GNUPlot file.
                                    The default is gamess-output.gnuplot.
        --no-matrix                 Disable writting of Difference Matrix file.
        --matrix-file=filename      Name and location of Difference Matrix file.
                                    The default is gamess-output.txt.
        --triples                   Plot Triple Excitations against Double Excitations.
        --postscript                Print GNUPlot directly to postcript file.

Difference Matrix File: A text file containing the DEMAT energy contributions for only the extrapolating orbitals. This is the file which is plotted.

Output Checking: Using the options --no-plot and --no-matrix will produce only an extrapolation summary showing excitation levels, orbitals and fitting parameters.

NOTE: While calculations for any excitation can be processed, plots are generated only up to hextuples.

Example

CEEIS Output: A six-electron CEEIS output file.

plot-ceeis Standard Output

Highest oribtal is 118
Lowest virtual orbital is 15
Highest excitation is 6
I found excitation level: 3
 with orbs     0    0
I will hold level: 3
I found excitation level: 4
 with orbs    36  -40
I found excitation level: 5
 with orbs    36  -40
I found excitation level: 6
 with orbs    36  -40
Populating computed excitations in level 2
Populating computed excitations in level 3
Excitation 4 has been fit with Y = 0.021933280*x+-0.000142358
Populating computed excitations in level 4
Excitation 5 has been fit with Y = 0.018417061*x+-0.000000179
Populating computed excitations in level 5
Excitation 6 has been fit with Y = 0.003664546*x+-0.000003013
Populating computed excitations in level 6
Matrix file will be written to 6-8-9.ceeis.txt
GNUPLOT file will be written to 6-8-9.ceeis.gnuplot

Difference Matrix File

#Orbital      Ex: 2            Ex: 3            Ex: 4            Ex: 5            Ex: 6            
36       -0.115108380000  -0.001663400000  -0.002666530000  -0.000030790000  -0.000012780000  
37       -0.115610210000  -0.001703970000  -0.002678570000  -0.000031600000  -0.000012830000  
38       -0.116089430000  -0.001739370000  -0.002689080000  -0.000032210000  -0.000012880000  
39       -0.116524120000  -0.001768050000  -0.002697860000  -0.000032740000  -0.000012890000  
40       -0.116887990000  -0.001789610000  -0.002705880000  -0.000033130000  -0.000012930000  
118      -0.121286760000  -0.002124570000  -0.002802570000  -0.000039310000  -0.000013280000

GNUPlot Input (with --postscript option)

set term postscript enhanced solid color
set out '6-8-9.ceeis.ps'
set size 1,1
set zero 1e-20
set origin 0,0
set multiplot
set size 0.5,0.5
set origin 0.25,0.5
set xlabel '-{/Symbol D}E(2|m) mhartree'
set ylabel '-{/Symbol D}E(4|m) mhartree'
set title 'E(4|m) : E(2|m)'
plot '6-8-9.ceeis.txt' u (-$2*1000.0):(-$4*1000.0) notitle, 2.193328e-02*x--1.423580e-04*1000.0 notitle
set size 0.5,0.5
set origin 0,0
set title 'E(5|m) : E(3|m)'
set xlabel '-{/Symbol D}E(3|m) mhartree'
set ylabel '-{/Symbol D}E(5|m) mhartree'
plot '6-8-9.ceeis.txt' u (-$3*1000.0):(-$5*1000.0) notitle, 1.841706e-02*x--1.790000e-07*1000.0 notitle
set size 0.5,0.5
set origin 0.5,0
set title 'E(6|m) : E(4|m)'
set xlabel '-{/Symbol D}E(4|m) mhartree'
set ylabel '-{/Symbol D}E(6|m) mhartree'
plot '6-8-9.ceeis.txt' u (-$4*1000.0):(-$6*1000.0) notitle, 3.664546e-03*x--3.013000e-06*1000.0 notitle
unset multiplot

GNUPlot Postscript output: 6-electron Full CI Extrapolations

Plot-CEEIS

Contents

Usage

Example