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std::vector< TrialOrbital > | trialOrbitals |
| | group of centers
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bool | needAtomicOrbitals |
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enum Wannier::LocalizationMeasure | localizationMeasure |
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bool | precond |
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int | bStart |
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double | eOuterMin |
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double | eOuterMax |
| | outer energy window (outside which bands do not contribute)
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double | eInnerMin |
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double | eInnerMax |
| | inner energy window (within which all bands used)
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bool | outerWindow |
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bool | innerWindow |
| | denotes which windows are available
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int | nFrozen |
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string | frozenUfilename |
| | number of frozen centers, and the filename to read their rotations from
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int | nCenters |
| | total number of centers, those being optimized and frozen
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bool | saveWfns |
| | whether to write wavefunctions
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bool | saveWfnsRealSpace |
| | whether to output Wannier functions band-by-band in real-space
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bool | saveMomenta |
| | whether to output momentum matrix elements
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bool | saveSpin |
| | whether to output spin matrix elements (non-collinear only)
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bool | saveRP |
| | whether to output R*P matrix elements for Wannierized angular momentum / electric quadrupole evaluation
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string | zVfilename |
| | filename for reading Vscloc with an applied electric field for z matrix element output
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double | zFieldMag |
| | magnitude of electric field difference (Eh/a0) between current calculation and the specified Vscloc
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double | z0 |
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double | zH |
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double | zSigma |
| | center (lattice coords), half-width (lattice coords) and smoothness (bohrs) for slab-weight function
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bool | loadRotations |
| | whether to load initial rotations from previous dump
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string | initFilename |
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string | dumpFilename |
| | filename patterns for input and output
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string | eigsFilename |
| | optional override for eigenvals file
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string | numericalOrbitalsFilename |
| | filename for reading numerical orbitals
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vector3 | numericalOrbitalsOffset |
| | lattice coordinates of the origin in the input
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vector3< int > | phononSup |
| | phonon supercell (process e-ph matrix elements on this supercell if non-zero)
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double | rSmooth |
| | supercell boundary width over which matrix elements are smoothed
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enum Wannier::SpinMode | spinMode |
| | which spin(s) to generate Wannier functions for
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std::vector< int > | iSpinArr |
| | set of spin indices corresponding to spinMode
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bool | polar |
| | whether to subtract long-range contributions in e-ph matrix elements
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std::vector< DefectSupercell > | defects |
| | List of defect supercells to compute Wannierized matrix elements for.
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Compute Maximally-Localized Wannier Functions.
