Examples of calculating spectral moments

Table of Contents

• CO-Ar mixed (induced dipole-permanent dipole) spectral moment
• Calculating spectral moments from spectral profile

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
 
    ! expected symbols: 
    !   double pes_lab(double*)
    !   void dpes_lab(double *, double*)
    ! optional symbols:
    !   void pes_init(void)
    so_potential = "build/potv.so"
    
    ! expected symbols:
    !   void dipole_lab(double *, double[3])
    ! optional symbols:
    !   void dipole_init(void)
    ! so_dipole.1 = "build/ind_dipole_coar.so"
    ! so_dipole.2 = "build/perm_dipole_coar.so"
    so_dipole = "build/ind_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

Calculating spectral moments from spectral profile

&INPUT
    CALCULATION_TYPE = PROCESSING
&END
 
&PROCESSING
    READ_SPECTRUM("MT_CH4_CO2/Turbet2020/Turbet2020-200.0K.txt")
      
    INV_D3()
    DUP()
      COMPUTE_Mn_CLASSICAL_DETAILED_BALANCE(n = 0)
      WRITE_FLOAT("Turbet2020-moments.txt", "a", "200.0 %.6e ")
      
      COMPUTE_Mn_CLASSICAL_DETAILED_BALANCE(n = 2)
      WRITE_FLOAT("Turbet2020-moments.txt", "a", "%.6e")
&END

View Output

*****************************************************
*********** HAWAII HYBRID v0.1 **********************
*****************************************************
Loaded configuration file: turbet_moments.conf
&INPUT
    CALCULATION_TYPE = PROCESSING
&END

&PROCESSING
    READ_SPECTRUM("MT_CH4_CO2/Turbet2020/Turbet2020-200.0K.txt")
      
    INV_D3()
    DUP()
      COMPUTE_Mn_CLASSICAL_DETAILED_BALANCE(n = 0)
      WRITE_FLOAT("Turbet2020-moments.txt", "a", "200.0 %.6e ")
      
      COMPUTE_Mn_CLASSICAL_DETAILED_BALANCE(n = 2)
      WRITE_FLOAT("Turbet2020-moments.txt", "a", "%.6e")
&END


[1] READ_SPECTRUM
  INFO: Reading spectrum from MT_CH4_CO2/Turbet2020/Turbet2020-200.0K.txt
  INFO: # of lines in header: 1
  WARNING: no match found for pattern '# AVERAGE OVER ([0-9]+\.[0-9]+) TRAJECTORIES' in header
  INFO: captured temperature: 200.000000

[2] INV_D3

[3] DUP
  INFO: Dupicating SPECTRUM on processing stack

[4] COMPUTE_Mn_CLASSICAL_DETAILED_BALANCE
  INFO: Spectral moment order: n = 0
  INFO: Using clamped spline for approximating spectral profile (zero derivative on both boundaries)
  INFO: Using douply-adaptive routine CQUAD (GSL) that utilizes Clenshaw-Curties quadrature rules of increasing degree
  INFO: Integrand evaluated 505 times
  INFO: M0 = 8.61048e-04 +/- 8.36048e-09

[5] WRITE_FLOAT
  INFO: Appended 19 characters to 'Turbet2020-moments.txt'

[6] COMPUTE_Mn_CLASSICAL_DETAILED_BALANCE
  INFO: Spectral moment order: n = 2
  INFO: Using clamped spline for approximating spectral profile (zero derivative on both boundaries)
  INFO: Using douply-adaptive routine CQUAD (GSL) that utilizes Clenshaw-Curties quadrature rules of increasing degree
  INFO: Integrand evaluated 3783 times
  INFO: M2 = 3.79466e+00 +/- 3.67271e-07

[7] WRITE_FLOAT
  INFO: Appended 12 characters to 'Turbet2020-moments.txt'

INFO: PROCESSING block run successfully