
  Here are some examples of the use of EXAT

  For tests, there is the test/ directory

++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++                 EXAT EXAMPLES                  +++
++++++++++++++++++++++++++++++++++++++++++++++++++++++

1) Default command. Takes all transitions of all chromophores.
   
$  ../../src/exat.py -i BPY_pbe0.log -o example1

2) Use --seltran and provide a chromlist file to select transitions

$  ../../src/exat.py Example2.in --seltran -i BPY_pbe0.log -o example2

3) Use --mag for full treatment with intrinsic magnetic dipoles

$  ../../src/exat.py --mag -i BPY_pbe0.log -o example3

++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++               SPECTRUM EXAMPLES                +++
++++++++++++++++++++++++++++++++++++++++++++++++++++++

  Here we take the result of example 3) above (example3.results.out):

1) Plot the entire spectrum with automatic range, and specify the 
   broadeining as Half-width at half-maximum

$  ../../src/spectrum.py example3.results.out --autorange --HWHH 1500 -o ex-spec1

  You can use GNUPLOT to view the spectrum with

  >  plot 'ex-spec1.CD.dat' w l

2) Select the plotting range (e.g. only the lowest transition)

$  ../../src/spectrum.py example3.results.out --min 300 --max 550  --HWHH 1500 -o ex-spec2

3) Directly plot the spectrum (requires matplotlib)

$  ../../src/spectrum.py example3.results.out --autorange --HWHH 1500 -o ex-spec1 -p

4) Use Lorentzian line shape instead of Gaussian

$  ../../src/spectrum.py example3.results.out --shape lorentzian --min 300 --max 550  --HWHH 1500 -o ex-spec3


