Welcome to Duo’s documentation!¶
Contents:
- Duo
- Running and Compiling Duo
- Duo Input file: general structure
- Computing energy levels
- Computing spectra (intensities and line lists)
- Contractions and vibrational basis set
- Specification of curves and couplings (Duo objects)
- Duo Functions
- Potential energy functions
- Extended Morse Oscillator
EMO - Morse Long-Range (MLR) function
MLR - Coxon and Hajigeorgiou’s MLR3 Morse Long-Range with Douketis Damping
MLR_3 - Potential function
Marquardt - Morse oscillator
Morse Morse_dampModified-MorsePolynomial- Simons, Parr and Finlan
SPF - Murrell-Sorbie
M-S Chebyshevirreg_chebyshev_DMCCOSH-POLYREPULSIVEPOLYNOM_DECAY_24POLYNOM_DECAY_DAMPCO_X_UBOS
- Extended Morse Oscillator
- Coupled functions with adiabatic avoided crossings
- Other functional forms
- Diabatic/non-adiabatic couplings
- Implementation guide
- Potential energy functions
- Duo Fitting
- Defining the grid
- Eigenfunctions and reduced density
- Treating unbound states
- Duo keywords
- Nuclear hyperfine structure
- MIT License
News¶
12.02.2023: The diabatic and adiabatic options now give the same results (after some bugs fixed in the NAC section)!
07.02.2023: Reduced radial density is implemented as part of the checkpoint section. Can be activated using density save. It is cool!
18.02.2023: The dipole intensity calculations have been optimised; the half_linestrength subroutine openmp parallelised (most intensive part) and the print out of the Einstein A coefficients (.trans) is now done in batches, not lin-by-line.
16.02.2023: A problem in assign_by_count associated with the v=0 wrongly assigned at high J has been fixed.
12.02.2023: The definition of the nuclear spin (used for g_ns in intensity calculations) is now fully automatic using the nuclear spin data from the internal database. Specifying “nspin” or “gns” are not required anymore.
06.02.2023: A new keyword states_only in INTENSITY introduced used to generate .states file and skip .trans.
04.02.2023: New forms of PECs and DMCs are intriduced: poten_EHH and dipole_medvedev_sing
02.01.2023: State labels (strings) can be used as state reference numbers. e.g. “potential A” or “spin-orbit A C”
02.01.2023: Finding crossing point between two diabatic states and using it as an expansion centre.
02.01.2023: relation between abinitio fields and their parent fields has been refactored to make it more stable when using in the fitting
17.07.2022: bound/continuum state treatment is introduced: with “bound” and “unbound” in INTENSITY compute intensities for bound and continuum spectra.