My_BigDFT
Contents:
Code Documentation
Input and Output files
DFT Classes
Job
Workflows
Machine Learning Classes
DFT Tutorials
My_BigDFT
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Code Documentation
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DFT Classes
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DFT Classes
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The classes used to make DFT calculations
Job
Workflows
AbstractWorkflow and Workflow
Convergence classes
Electronic and vibrational polarizability tensors
Phonon energies, infrared and Raman spectra
Geometry optimization (Geopt)
Dissociation curve