Examples

Table of Contents

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

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• Correlation function calculation
• Spectral function calculation
• Spectral moment calculation
• Miscellaneous examples

Below we provide several examples for CO-Ar system:

CO-Ar mixed (induced dipole-permanent dipole) correlation function

This file shows the calculation of the induced dipole-permanent dipole correlation function at 300 K while applying requantization procedure to the rotational motion of the CO molecule.

&INPUT
    PAIR_STATE = FREE_AND_METASTABLE 
    CALCULATION_TYPE = CORRELATION_SINGLE 
    TEMPERATURE = 300.0 
    pair_reduced_mass = 3.000920752254033e+04 ! mu(CO-Ar), a.m.u
 
    so_potential = "build/potv.so"
    
    so_dipole.1 = "build/ind_dipole_coar.so"
    so_dipole.2 = "build/perm_dipole_coar.so"
    
    NITERATIONS = 1000
    TOTAL_TRAJECTORIES = 10_000_000 
    CVODE_TOLERANCE = 1e-9
    sampling_time = 200.0
    MaxTrajectoryLength = 65536
 
    pesmin = -0.0004784152015557534 ! Hartree = -105.0 cm-1
    
    sampler_Rmin = 4.0
    sampler_Rmax = 40.0
 
    hep_ppf_npoints = 1_000_000
    hep_ppf_niterations = 10
 
    hep_m0_npoints = 10_000_000
    hep_m0_niterations = 15
    
    hep_m2_npoints = 10_000_000
    hep_m2_niterations = 15
 
    cf_filename = "CF-mixed-F-CO-Ar-req.txt"
    Rcut = 40.0
&END
 
&MONOMER
    MONOMER_TYPE = LINEAR_MOLECULE_REQ_INTEGER
    II = {5.7079668371e+04, 5.7079668371e+04, 0.0} ! II(CO), a.u.
 
    TORQUE_CACHE_LEN = 30
    TORQUE_LIMIT     = 5e-5
 
    NSWITCH_HISTOGRAM_BINS     = 30 
    NSWITCH_HISTOGRAM_MAX      = 30.0
    NSWITCH_HISTOGRAM_FILENAME = "nswitch.dat"
&END
 
&MONOMER
    MONOMER_TYPE = ATOM
&END
 
 

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

This file is used to calculate the line spectrum of CO in Ar bath. Note that only the permanent dipole can be used in this calculation so that the contributions from different parts of the correlation function (permanent, mixed and induced) can be scaled appropriately according the number density.

&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
 
   so_potential = "build/potv.so"
   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

CO-Ar mixed (induced dipole-permanent dipole) spectral moment

&INPUT
    PAIR_STATE = FREE_AND_METASTABLE
    CALCULATION_TYPE = CALCULATE_PHASE_SPACE_M2 
    TEMPERATURE = 300.0
    ! TEMPERATURES = {
    !   200.0, 210.0, 220.0, 230.0, 240.0, 250.0, 
    !   260.0, 270.0, 280.0, 290.0, 300.0}
 
    pair_reduced_mass = 3.000920752254033e+04 ! mu(CO-Ar), a.m.u
 
    so_potential = "build/potv.so"
    
    so_dipole.1 = "build/ind_dipole_coar.so"
    so_dipole.2 = "build/perm_dipole_coar.so"
    
    sampler_Rmin = 4.0
    sampler_Rmax = 40.0
 
    hep_m0_npoints = 1_000_000
    hep_m0_niterations = 10
&END
 
&MONOMER
    MONOMER_TYPE = LINEAR_MOLECULE
    II = {5.7079668371e+04, 5.7079668371e+04, 0.0} ! II(CO), a.u.
&END
 
&MONOMER
    MONOMER_TYPE = ATOM
&END