Add new class to calculate electronic F from DFT #1583
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The new class FermiSmearing is accessible via job.get_electronic_structure().fermi for all GenericDFTJobs. it calculates the free energy of the electronic system and can output it as a pandas dataframe. It also calculates the density at the fermi level for comparison with the Sommerfeld method, though the method itself is not implemented.
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Pull Request Test Coverage Report for Build 11271403413Details
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Looks good to me - Can you add a test? |
samwaseda
approved these changes
Oct 10, 2024
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The new class FermiSmearing is accessible via
job.get_electronic_structure().fermi
for all GenericDFTJobs. it calculates the free energy of the electronic system and can output it as a pandas dataframe. It also calculates the density at the fermi level for comparison with the Sommerfeld method, though the method itself is not implemented.