Difference between revisions of "Explanations for C2H2 rt response output files"

Revision as of 14:15, 11 June 2017

C2H2-RT.data

For time steps from 0 to Nt,

• 1 column: time
• 2-4 columns: x,y,z components of dipole moment

 # time[fs],    dipoleMoment(x,y,z)[A]
  0.00000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.12500E-02  0.38836225E-10  0.18142310E-10  0.27407573E-02
  0.25000E-02  0.16572585E-09 -0.36148622E-10  0.54651288E-02
  0.37500E-02  0.36661449E-09 -0.45454203E-09  0.81587535E-02
  0.50000E-02  0.65877685E-09 -0.18198585E-08  0.10810871E-01

...

  0.62463E+01 -0.37019547E-06 -0.49799736E-06 -0.14123988E-02
  0.62475E+01 -0.36836324E-06 -0.51287390E-06 -0.12963878E-02
  0.62488E+01 -0.36642846E-06 -0.52713019E-06 -0.11750652E-02
  0.62500E+01 -0.36440021E-06 -0.54077039E-06 -0.10485387E-02

C2H2-ALP.data

For energy steps from 0 to Nenergy,

• 1 column: energy
• 2-4 columns: x,y,z components of real part of polarizability
• 5-7 columns: x,y,z components of imaginary part of polarizability
• 8-10 columns: x,y,z components of oscillator strength distribution

 # energy[eV], Re[alpha](x,y,z)[A**3], Im[alpha](x,y,z)[A**3], S(x,y,z)[1/eV]
  0.00000E+00 -0.21646363E-03  0.43770902E-02  0.47208405E+01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.10000E-01 -0.21634805E-03  0.43744748E-02  0.47208445E+01 -0.61175706E-05  0.12323315E-03  0.12183851E-03 -0.35493719E-09  0.71499014E-08  0.70689859E-08
  0.20000E-01 -0.21600156E-03  0.43666365E-02  0.47208565E+01 -0.12224716E-04  0.24619708E-03  0.24377306E-03 -0.14185391E-08  0.28568367E-07  0.28287087E-07
  0.30000E-01 -0.21542498E-03  0.43535984E-02  0.47208765E+01 -0.18311043E-04  0.36862357E-03  0.36590049E-03 -0.31871820E-08  0.64161849E-07  0.63687875E-07
  0.40000E-01 -0.21461965E-03  0.43353991E-02  0.47209044E+01 -0.24366220E-04  0.49024626E-03  0.48831922E-03 -0.56548445E-08  0.11377499E-06  0.11332777E-06
  0.50000E-01 -0.21358745E-03  0.43120926E-02  0.47209404E+01 -0.30380007E-04  0.61080170E-03  0.61113006E-03 -0.88131343E-08  0.17719145E-06  0.17728670E-06

...

  0.99701E+01  0.13333382E-03 -0.73669817E-04 -0.14958350E+00  0.14248437E-03  0.16407161E-03  0.25958315E+01  0.82420433E-05  0.94907625E-05  0.15015651E+00
  0.99801E+01  0.13079974E-03 -0.74995350E-04  0.14872279E+00  0.14192391E-03  0.15843531E-03  0.24976081E+01  0.82178581E-05  0.91739221E-05  0.14461966E+00
  0.99901E+01  0.12834227E-03 -0.75999231E-04  0.44971407E+00  0.14131100E-03  0.15289393E-03  0.24125332E+01  0.81905670E-05  0.88619285E-05  0.13983352E+00
  0.10000E+02  0.12596088E-03 -0.76693028E-04  0.75292222E+00  0.14065055E-03  0.14746340E-03  0.23407175E+01  0.81604472E-05  0.85557242E-05  0.13580680E+00