Stick spectra¶
LTE/Non-LTE: Choose LTE or Non-LTE.
If you choose LTE, please ignore # Calculate non-LTE # section.
If you choose Non-LTE, more details can be found from Non-LTE.
WnWlUnit: Choose to provide the range of wavenumber wn in unit of cm-1 (cm⁻¹), or wavelength in unit of um (μm) or nm.
Range: Give two values as the minimum and maximum of the wavenumber range in unit of cm⁻¹ or wavelength range in unit of μm or nm. Please use the same unit as WnWlUnit. Don’t use , or ; between these two numbers, just leave blank here.
Absorption/Emission: Choose Absorption or Emission.
The LTE intensity equation is:
The LTE emissivity equation is:
Temperatures¶
Temperatures: Please provide temperatures in unit K.
|
T = ? |
|
|---|---|---|
296 |
✅ |
296 K |
300,1000,3000,8000 |
✅ |
300 K, 1000 K, 3000 K, 8000 K |
1000:5000:1000 |
✅ |
1000 K, 2000 K, 3000 K, 4000 K, 5000 K |
300, 3000 |
❌ |
|
1000: 3000: 500 |
❌ |
|
[300,3000] |
❌ |
|
[300, 3000] |
❌ |
Filters¶
UncFilter(Y/N), Threshold(Y/N), and QNsFilter(Y/N) are filters, please see Filters.
Plot stick spectra¶
PlotStickSpectra(Y/N): If you need plot a figure of stick spectra (intensity or emisivity), please write Y after PlotStickSpectra(Y/N), otherwise, write N.
PlotStickSpectraMethod: Choose to plot y-axis in linear lin or logarithm log.
PlotStickSpectraWnWl: Choose to plot x-axis with wavenumber wn in unit of cm-1 (cm⁻¹), or wavelength wl in unit of um (μm) or nm.
Y-axisLimitStickSpectra: If you need set the lower limit of y-axis for plotting, please write after Y-axisLimitStickSpectra, otherwise, the default lower limit y-axis is 1e-30 (\(=10^{-30}\)) in unit of cm/molecule.
Example
Save wavenumber in unit of cm⁻¹ in the file and plot logarithm stick spectra in unit of cm/molecule and wavenumber in unit of cm⁻¹.
# Calculate stick spectra or cross sections #
LTE/Non-LTE LTE # 'LTE' or 'Non-LTE'
Temperatures 300,3000 # Temperatures in unit of K
WnWlUnit wn cm-1 # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range 0 30000 # Same unit as WnWlUnit
Absorption/Emission Absorption # 'Absorption' or 'Emission'
UncFilter(Y/N) Y 0.01 # If Y, default value 0.01 cm-1
Threshold(Y/N) Y 1e-30 # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N) N +/-[] e/f[] ElecState[] v[1,1;1,0;2,;,0]
# Calculate stick spectra #
PlotStickSpectra(Y/N) Y
PlotStickSpectraMethod log # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl wn cm-1 # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra 1e-30 # Default value is 1e-30 cm/molecule
Save wavenumber in unit of cm⁻¹ in the file and plot logarithm stick spectra in unit of cm/molecule and wavelength in unit of nm.
# Calculate stick spectra or cross sections #
LTE/Non-LTE LTE # 'LTE' or 'Non-LTE'
Temperatures 1000:4000:1000 # Temperatures in unit of K
WnWlUnit wn cm-1 # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range 0 30000 # Same unit as WnWlUnit
Absorption/Emission Absorption # 'Absorption' or 'Emission'
UncFilter(Y/N) Y 0.01 # If Y, default value 0.01 cm-1
Threshold(Y/N) Y 1e-30 # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N) Y +/-[] e/f[] ElecState[] v[]
# Calculate stick spectra #
PlotStickSpectra(Y/N) Y
PlotStickSpectraMethod log # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl wl nm # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra 1e-30 # Default value is 1e-30 cm/molecule
Save wavenumber in unit of μm in the file and plot linear stick spectra in unit of cm/molecule and wavelength in unit of nm.
# Calculate stick spectra or cross sections #
LTE/Non-LTE LTE # 'LTE' or 'Non-LTE'
Temperatures 300 # Temperatures in unit of K
WnWlUnit wl um # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range 0 30000 # Same unit as WnWlUnit
Absorption/Emission Absorption # 'Absorption' or 'Emission'
UncFilter(Y/N) Y 0.01 # If Y, default value 0.01 cm-1
Threshold(Y/N) Y 1e-30 # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N) Y +/-[] e/f[] ElecState[] v[]
# Calculate stick spectra #
PlotStickSpectra(Y/N) Y
PlotStickSpectraMethod lin # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl wl nm # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra 1e-30 # Default value is 1e-30 cm/molecule
Example
# Data source #
Database ExoMol
Molecule MgH
Isotopologue 24Mg-1H
Dataset XAB
SpeciesID 666
# File path #
ReadPath /mnt/data/exomol/exomol3_data/
SavePath /home/jingxin/data/pyexocross/
LogFilePath /home/jingxin/data/pyexocross/log/MgH_ExoMol_stick_Ab.log
# Functions #
Conversion 0
PartitionFunctions 0
SpecificHeats 0
CoolingFunctions 0
Lifetimes 0
OscillatorStrengths 0
StickSpectra 1
CrossSections 0
# Cores and chunks #
NCPUtrans 4
NCPUfiles 1
ChunkSize 1000000
RunMode CPU # CPU(default) or GPU
GPUBackend AUTO # AUTO(default), CUDA, PyTorch-CUDA, CuPy-CUDA, or MPS (used only when RunMode=GPU)
GPUBatchLines 8192 # GPU line-batch size (only used when RunMode=GPU)
GPUBatchGrid 256 # GPU grid-batch size (only used when RunMode=GPU)
# Quantum numbers for conversion, stick spectra and cross sections #
QNslabel +/- e/f ElecState v Lambda Sigma Omega
QNsformat %1s %1s %12s %3d %3d %5.1f %5.1f
# Calculate stick spectra or cross sections #
LTE/Non-LTE LTE # 'LTE' or 'Non-LTE'
Temperatures 300,3000 # Temperatures in unit of K
WnWlUnit wn cm-1 # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range 0 30000 # Same unit as WnWlUnit
Absorption/Emission Absorption # 'Absorption' or 'Emission'
UncFilter(Y/N) Y 0.01 # If Y, default value 0.01 cm-1
Threshold(Y/N) Y 1e-30 # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N) N +/-[] e/f[] ElecState[] v[1,1;1,0;2,;,0]
# Calculate stick spectra #
PlotStickSpectra(Y/N) Y
PlotStickSpectraMethod log # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl wn cm-1 # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra 1e-30 # Default value is 1e-30 cm/molecule
# Data source #
Database ExoMol
Molecule NO
Isotopologue 14N-16O
Dataset XABC
SpeciesID 81
# File path #
ReadPath /mnt/data/exomol/exomol3_data/
SavePath /home/jingxin/data/pyexocross/
LogFilePath /home/jingxin/data/pyexocross/log/NO_HITRAN_stick_Em_T2000_wl150-1000.log
# Functions #
Conversion 0
PartitionFunctions 0
SpecificHeats 0
CoolingFunctions 0
Lifetimes 0
OscillatorStrengths 0
StickSpectra 1
CrossSections 0
# Cores and chunks #
NCPUtrans 8
NCPUfiles 1
ChunkSize 1000000
RunMode CPU # CPU(default) or GPU
GPUBackend AUTO # AUTO(default), CUDA, PyTorch-CUDA, CuPy-CUDA, or MPS (used only when RunMode=GPU)
GPUBatchLines 8192 # GPU line-batch size (only used when RunMode=GPU)
GPUBatchGrid 256 # GPU grid-batch size (only used when RunMode=GPU)
# Quantum numbers for conversion, stick spectra and cross sections #
QNslabel J X Omega v1 Sym F
QNsformat %5.1f %2s %3s %2d %1s %5s
# Calculate stick spectra or cross sections #
LTE/Non-LTE LTE # 'LTE' or 'Non-LTE'
Temperatures 2000:4000:500 # Temperatures in unit of K
WnWlUnit wl nm # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range 150 1000 # Same unit as WnWlUnit
Absorption/Emission Emission # 'Absorption' or 'Emission'
UncFilter(Y/N) Y 0.01 # If Y, default value 0.01 cm-1
Threshold(Y/N) Y 1e-30 # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N) Y X[] Omega[] v1[1,0;2,]
# Calculate stick spectra #
PlotStickSpectra(Y/N) Y
PlotStickSpectraMethod log # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl wn cm-1 # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra 1e-30 # Default value is 1e-30 cm/molecule
# Data source #
Database HITRAN
Molecule NO
Isotopologue 14N-16O
Dataset NO-HITRAN
SpeciesID 81
# File path #
ReadPath /home/jingxin/data/HITRAN/
SavePath /home/jingxin/data/pyexocross/
LogFilePath /home/jingxin/data/pyexocross/log/NO_HITRAN_stick_Em_T1000_wn1000-5000.log
# Functions #
Conversion 0
PartitionFunctions 0
SpecificHeats 0
CoolingFunctions 0
Lifetimes 0
OscillatorStrengths 0
StickSpectra 1
CrossSections 0
# Cores and chunks #
NCPUtrans 32
NCPUfiles 1
ChunkSize 1000000
RunMode CPU # CPU(default) or GPU
GPUBackend AUTO # AUTO(default), CUDA, PyTorch-CUDA, CuPy-CUDA, or MPS (used only when RunMode=GPU)
GPUBatchLines 8192 # GPU line-batch size (only used when RunMode=GPU)
GPUBatchGrid 256 # GPU grid-batch size (only used when RunMode=GPU)
# Quantum numbers for conversion, stick spectra and cross sections #
QNslabel J X Omega v1 Sym F
QNsformat %5.1f %2s %3s %2d %1s %5s
# Calculate stick spectra or cross sections #
LTE/Non-LTE LTE # 'LTE' or 'Non-LTE'
Temperatures 1000 # Temperatures in unit of K
WnWlUnit wn cm-1 # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range 1000 5000 # Same unit as WnWlUnit
Absorption/Emission Emission # 'Absorption' or 'Emission'
UncFilter(Y/N) N 0.005 # If Y, default value 0.01 cm-1
Threshold(Y/N) N 1e-30 # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N) N X[] Omega[] v1[1,0;2,]
# Calculate stick spectra #
PlotStickSpectra(Y/N) N
PlotStickSpectraMethod log # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl wn cm-1 # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra 1e-30 # Default value is 1e-30 cm/molecule