Examples of calculating spectral function

Table of Contents

• CO-Ar spectral function (permanent dipole) in pr/mu representation applying requantization
• H2-Ar spectral function (induced dipole) in pr/mu representation applying requantization

CO-Ar spectral function (permanent dipole) in pr/mu representation applying requantization

&INPUT
   PAIR_STATE        = FREE_AND_METASTABLE
   CALCULATION_TYPE  = PR_MU
   TEMPERATURE       = 300.0
   pair_reduced_mass = 3.000920752254033e+04 ! mu(CO-Ar), a.m.u
 
   ! expected symbols: 
   !   double pes_lab(double*)
   !   void dpes_lab(double *, double*)
   ! optional symbols:
   !   pes_init()
   so_potential = "build/potv.so"
   
   ! expected symbols:
   !   void dipole_lab(double *, double[3])
   ! optional symbols:
   !   void dipole_init(void)
   so_dipole = "build/perm_dipole_coar.so"
   
   NITERATIONS         = 10
   TOTAL_TRAJECTORIES  = 100
   CVODE_TOLERANCE     = 1e-8
   sampling_time       = 200.0
   MaxTrajectoryLength = 65536
 
   pesmin = -0.0004784152015557534 ! Hartree = -105.0 cm-1
 
   sampler_Rmin      = 4.0
   sampler_Rmax      = 40.0
   initialM0_npoints = 10000
   initialM2_npoints = 10000
 
   R0 = 40.0
   sf_filename = "SF-PRMU-CO-Ar-300.0.txt"
   ApproximateFrequencyMax = 150.0
 
   average_time_between_collisions = 2.596e+06 !  a.t.u 
&END
 
&MONOMER
    MONOMER_TYPE = LINEAR_MOLECULE_REQ_INTEGER
    DJ           = 6.12109e-06 ! D(CO), cm-1
    II           = {5.7079668371e+04, 5.7079668371e+04, 0.0} ! II(CO), a.u.
    INITIAL_J    = 0.0
    
    TORQUE_CACHE_LEN = 30
    TORQUE_LIMIT     = 5e-5
    NSWITCH_HISTOGRAM_BINS     = 15
    NSWITCH_HISTOGRAM_MAX      = 15.0
    NSWITCH_HISTOGRAM_FILENAME = "nswitch.dat"
    
    JINI_HISTOGRAM_BINS     = 352
    JINI_HISTOGRAM_MAX      = 35.0
    JINI_HISTOGRAM_FILENAME = "jini.dat"
    JFIN_HISTOGRAM_BINS     = 352
    JFIN_HISTOGRAM_MAX      = 35.0
    JFIN_HISTOGRAM_FILENAME = "jfin.dat"
&END
 
&MONOMER
    MONOMER_TYPE = ATOM
&END

H2-Ar spectral function (induced dipole) in pr/mu representation applying requantization

! some comment
! additional comment
&INPUT
  PAIR_STATE              = FREE_AND_METASTABLE
  CALCULATION_TYPE        = PR_MU
  TEMPERATURE             = 300.0
  pair_reduced_mass       = 3.497876977089061e+03 ! a.m.u. 
  so_potential            = "build/ai_pes_h2_ar_leroy.so"
  so_dipole               = "build/ai_ids_h2_ar_pip_nn.so"
  NITERATIONS             = 100
  TOTAL_TRAJECTORIES      = 10000
  CVODE_TOLERANCE         = 1e-8
  sampling_time           = 200.0
  MaxTrajectoryLength     = 65536
  sampler_Rmin            = 4.0
  sampler_Rmax            = 40.0
  pesmin                  = -0.0004784152015557534 ! Hartree = -105.0 cm-1
  initialM0_npoints       = 10000
  initialM2_npoints       = 10000
  R0                      = 40.0
  sf_filename             = "SF-PRMU-H2-Ar-300.0.txt"
  ApproximateFrequencyMax = 1500.0
  ODD_J_SPIN_WEIGHT       = 0.75
  EVEN_J_SPIN_WEIGHT      = 0.25
&END
 
&MONOMER
   MONOMER_TYPE = LINEAR_MOLECULE_REQ_HALFINTEGER
   DJ = 4.71121e-02 ! cm-1 
   II = {1.803317141988314e+03, 1.803317141988314e+03, 0.0} ! a.u.
   TORQUE_CACHE_LEN        = 30
   TORQUE_LIMIT            = 5e-6
   JINI_HISTOGRAM_BINS     = 101
   JINI_HISTOGRAM_MAX      = 10.0
   JFIN_HISTOGRAM_BINS     = 101
   JFIN_HISTOGRAM_MAX      = 10.0
&END
 
&MONOMER
   MONOMER_TYPE = ATOM
&END
 
! comment