Explanations of output files (polarizability and photoabsorption of C2H2 molecule)

C2H2-p.data

For time steps from 1 to nt,

• 1 column: time
• 2-4 columns: x,y,z components of the dipole moment
• 5 column: total energy of the system

  # time[fs],    dipoleMoment(x,y,z)[A],                        Energy[eV]
  0.12500E-02  0.20197641E-09  0.12143673E-09  0.27407578E-02 -0.33969042E+03
  0.25000E-02 -0.23127543E-09 -0.38283389E-09  0.54651286E-02 -0.33969040E+03
  0.37500E-02 -0.24342401E-08 -0.25180060E-08  0.81587485E-02 -0.33969039E+03
  0.50000E-02 -0.63429482E-08 -0.62611945E-08  0.10810857E-01 -0.33969038E+03
  0.62500E-02 -0.11655064E-07 -0.11294666E-07  0.13413805E-01 -0.33969038E+03

...

  0.62450E+01 -0.21648194E-05 -0.12589717E-05 -0.15217299E-02 -0.33969011E+03
  0.62463E+01 -0.22246530E-05 -0.12919132E-05 -0.14111473E-02 -0.33969011E+03
  0.62475E+01 -0.22836011E-05 -0.13244333E-05 -0.12951690E-02 -0.33969011E+03
  0.62488E+01 -0.23416512E-05 -0.13565206E-05 -0.11738782E-02 -0.33969011E+03
  0.62500E+01 -0.23987916E-05 -0.13881638E-05 -0.10473800E-02 -0.33969011E+03

C2H2_lr.data

For energy steps from 0 to nenergy,

• 1 column: energy
• 2-4 columns: x,y,z components of real part of the polarizability (time-frequency Fourier transformation of the dipole moment)
• 5-7 columns: x,y,z components of imaginary part of the polarizability (time-frequency Fourier transformation of the dipole moment)
• 8-10 columns: x,y,z components of power spectrum of the dipole moment

  # 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  0.90041681E-02  0.42900323E-02  0.47230167E+01  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.10000E-01  0.89986618E-02  0.42874031E-02  0.47230192E+01  0.25932415E-03  0.12379226E-03  0.18663776E-03  0.15045807E-07  0.71823406E-08  0.10828593E-07
  0.20000E-01  0.89821593E-02  0.42795232E-02  0.47230267E+01  0.51808569E-03  0.24731589E-03  0.37320742E-03  0.60117942E-07  0.28698192E-07  0.43306470E-07
  0.30000E-01  0.89547084E-02  0.42664157E-02  0.47230393E+01  0.77572398E-03  0.37030322E-03  0.55964230E-03  0.13502090E-06  0.64454205E-07  0.97410171E-07
  0.40000E-01  0.89163894E-02  0.42481186E-02  0.47230569E+01  0.10316824E-02  0.49248844E-03  0.74587862E-03  0.23942997E-06  0.11429535E-06  0.17310143E-06
  0.50000E-01  0.88673137E-02  0.42246853E-02  0.47230796E+01  0.12854100E-02  0.61360857E-03  0.93185683E-03  0.37289297E-06  0.17800571E-06  0.27032843E-06

...

  0.99601E+01  0.15674984E-03  0.37403402E-04 -0.44437601E+00 -0.10631864E-03 -0.14544171E-03  0.27060202E+01 -0.61438595E-05 -0.84046729E-05  0.15637340E+00
  0.99701E+01  0.15448331E-03  0.37400902E-04 -0.14920113E+00 -0.10649714E-03 -0.14698080E-03  0.25947889E+01 -0.61603535E-05 -0.85021406E-05  0.15009620E+00
  0.99801E+01  0.15224601E-03  0.37478652E-04  0.14911900E+00 -0.10665066E-03 -0.14847068E-03  0.24965858E+01 -0.61754213E-05 -0.85969375E-05  0.14456047E+00
  0.99901E+01  0.15003254E-03  0.37632621E-04  0.45012407E+00 -0.10678183E-03 -0.14990965E-03  0.24115316E+01 -0.61892122E-05 -0.86889561E-05  0.13977547E+00
  0.10000E+02  0.14783807E-03  0.37858911E-04  0.75334591E+00 -0.10689373E-03 -0.15129625E-03  0.23397373E+01 -0.62019000E-05 -0.87781030E-05  0.13574993E+00