Nl restructuring #89
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Nl restructuring #89
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…f multiple runs to extract response new file: yambopy/nl/sin_analysis.py => class for analysis of multiple runs with monochromatic signal to extract response
modified: yambopy/__init__.py=> freqmix_analysis added new file: yambopy/nl/freqmix_analysis.py=> analysis of two monochromatic signals (sum_frequencies) modified: yambopy/nl/nl_analysis.py=> changes to further generalise modified: yambopy/nl/sin_analysis.py=> changes as consequence of freqmix_analysis addition
modified: yambopy/nl/nl_analysis.py modified: yambopy/nl/sin_analysis.py changes result from debug on a test case.
modified: yambopy/nl/freqmix_analysis.py Changed header of output files
modified: yambopy/nl/freqmix_analysis.py modified: yambopy/nl/nl_analysis.py modified: yambopy/nl/sin_analysis.py Added an extra lstsq solver based on the scipy lstsq optimizer which takes initial values
modified: yambopy/nl/freqmix_analysis.py modified: yambopy/nl/nl_analysis.py coded the spike_correction function even though it is not used so far
new file: yambopy/nl/Xn_from_signal_diagrams.md started a doc of the code suite for nl analysis ). use the md that can be then converted in whatevers
new file: yambopy/nl/pulse_analysis.py Started the new class for pulse analysiss
modified: yambopy/nl/external_efield.py modified: yambopy/nl/freqmix_analysis.py modified: yambopy/nl/pulse_analysis.py modified: yambopy/nl/sin_analysis.py finished to code the pulse analysis and small chenges to the other files. pulse analysis to be tested.
modified: yambopy/nl/Xn_from_signal_diagrams.md Added a brief theory section to the documentation
deleted: yambopy/nl/Xn_from_signal_diagrams.md new file: yambopy/nl/Xn_from_signal_doc.md First draft of documentation completed. Name of documentation file changed.
modified: yambopy/nl/Xn_from_signal_doc.md Minor edits
more minor edits
minor edit: fixed crossed references
minor edits
modified: yambopy/dbs/nldb.py modified: yambopy/nl/external_efield.py modified: yambopy/nl/freqmix_analysis.py modified: yambopy/nl/nl_analysis.py modified: yambopy/nl/pulse_analysis.py Corrected small bugs and added minor features
Changed default for starting sampling time to T0 - sigma.
modified: yambopy/nl/sin_analysis.py added run info at the end of output files
Added debug mode to hide comments
… nl-restructuring
modified: yambopy/nl/sin_analysis.py modified: yambopy/nl/sum_frequencies.py Minor changes, corrections and additions
myrta
added
documentation
Contributor
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I run tests, I think there a problem in the sign of Xhi^0, probably tests should be updated? |
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Hi all, for now, I would leave these developments out of the new pseudorelease 0.7.0, is that ok? Do you want this PR added to the |
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I create the$P$ and current $J$ .
Xn_from_signalabstract python class and a set of derived classes for extracting nonlinear susceptibilities and conductivities from the macroscopic time-dependent polarizationThis is the start for rationalizing the nl part which has grown following need. Code which initiallly was translated from fortran ypp, was copied to a new file and modified to add new functionalities since the structure was very similar. This change is an attempt to highlight/force that structure even though keeping a file for each functionality.
Documentation is drafted in in Xn_from_signal_doc.md