This is a rewrite of multiphonon (getDOS) code that was originally authored by Max Kresch during the DANSE project and was then revised by several authors including Brandon, Chen, Jennifer, and Dipanshu (their work were recorded as branches in this repo). It fixes some problems in the earlier versions of getDOS code and implemented new features. The original requirements of this project is captured at this ticket. And details of the features of this code can be found below.
Main functionality: Compute phonon Density of States (DOS) from powder Inelastic Neutron Scattering (INS) spectrum
Inelastic neutron scattering (INS) are important probes of dynamics in materials [2]. Powder spectra measured by inelastic neutron spectrometers provide information such as phonon density of states (DOS), a fundamental property of a solid. The measured spectra, however, are two-dimensional in axes of Q (momentum transfer) and E (energy transfer). This code converts a S(Q,E) INS spectrum to DOS.
- The full I(Q,E) dynamic range measured is utilized, leading to better statistics
- Can be used with data measured at multiple incident energies to progressivley obtain better density of states
- Intermediate results are saved for further investigation
- Handle inputs in nxs and nxspe files for sample and empty can measurements (requires Mantid)
Create and activate conda environment for shiver development
conda env create
# or
mamba env create
conda activate multiphononThe environment.yml is used for building the code in editable mode and creating the python wheel
Install multiphonon (in editable mode)
python -m pip install -e .
pytest
The conda_environment.yml is only used to build the multiphonon as a conda package.
Installation is handled with conda. Please see Installation instructions for details.
Please see usage for details.
How to contribute
Please clone the repository, make changes and make a pull request.
How to report issues
Please use the github issues to report issues or bug reports.
Support
Please either use the github issues to ask for support, or contact the authors directly using email.
The core algorithm is an iterative procedure:
- Start with the input SQE and an initial guess of DOS
- Calculate SQE of multiphonon scattering (MP)
- Calculate SQE of multiple scattering (MS) using C_ms and multiphonon scattering SQE
- Subtract MS and MP SQE from the experimental SQE to obtain an approximation of the single-phonon SQE
- Compute a new DOS from the single-phonon SQE
- Compare the new DOS to the initial guess and calculate the difference
- If difference is large, continue the iteration using the new DOS as the initial guess. Otherwise, output the new DOS and stop iteration
For more details of the basic principles of SQE->DOS conversion, please refer to Appendix of [1] and Section 6.5 "Calculation of Multiphonon Scattering" of [2].
See https://multiphonon.readthedocs.io/en/latest/api.html
(previous http://neutrons.github.io/multiphonon/api.html)
Tests are run automatically at CI
To manually run the minimal test suite, install multiphonon, clone this repository, and run
$ cd multiphonon/tests && py.test -m "not needs_mantid and not needs_ipywe"
If mantid and ipywe were installed, you can run all tests by
$ py.test
[1] Max Kresch et al., https://journals.aps.org/prb/abstract/10.1103/PhysRevB.75.104301
[2] Brent Fultz et al., http://www.cacr.caltech.edu/projects/danse/doc/Inelastic_Book.pdf