qimpy.dft.electrons
Electronic sub-system
Classes
Electron occupation factors (smearing) |
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Plane-wave basis for electronic wavefunctions. |
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Electronic wavefunctions including coefficients and projections |
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Davidson diagonalization of Hamiltonian in electrons. |
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Chebyshev Filter Subspace Iteration (CheFSI) diagonalization. |
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Electronic self-consistent field iteration. |
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Optimize electronic state in atomic-orbital subspace. |
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Electronic subsystem |
Modules
Exchange-correlation functional. |