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Analysis Tool Module #19
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carlosevmoura
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Initial functions added to print sds in human-readable format.
Introduced a method in CIWavefunction to import parameters from another CIWavefunction as a guess automatically.
Includes additional tool to export it in the Molde file format.
Bug due to a typo solved.
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This is the first contribution to the analysis module. It includes a printer tool to get human-readable results from wavefunctions and a dataframe generator for advanced analysis. Specifically for CIWavefunctions, 1-RDMs were implemented, as well as the capability to generate Natural Orbitals and export as molden files using PySCF tools.