Fixes + new plotting functions #308
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…igenenergies of the four states in delta SCF.
…igenenergies of the four states in delta SCF.
…nction. + Adapt the ifc embedding tests with the correction of the asr formula
gmatteo
requested changes
Jan 29, 2025
| @@ -16,13 +16,13 @@ | |||
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| try: | |||
| import phonopy | |||
| import phonopy | |||
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phonopy now is listed in requirements.txt so we don't need to catch ImportError
abipy/lumi/lineshape.py
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| ax.set_xlabel('Phonon energy (eV)') | ||
| ax.set_ylabel(r'$S(\hbar\omega)$ (1/eV)') | ||
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| return |
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Again, I would this function to return a Figure instance
abipy/lumi/lineshape.py
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| ax.set_ylabel(r'Intensity (a.u.)') | ||
| x_eV,y_eV=self.L_hw(T=T,lamb=lamb,w=w) | ||
| plot_emission_spectrum_help(x_eV,y_eV,unit,max_to_one,ax,**kwargs) | ||
| return |
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return plot_emission_spectrum_help ?
abipy/lumi/utils_lumi.py
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| ax.set_xlabel(r'Photon wavelength (nm))') | ||
| ax.set_ylabel(r'Intensity (a.u.)') | ||
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| return |
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The decorator add_fig_kwargs expected the decorated function to return a matplotlib figure
abipy/lumi/utils_lumi.py
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| G_t = np.exp(S-S_0+C_plus+C_minus-2*C_0) | ||
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| return (t, G_t) |
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Thanks for the PR |
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Summary
embedding/embedding_ifc
lumi
dfpt/converters