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void | setup (const Everything &everything) |
| | Phase 1 of setup which computes/checks lattice+basis symmetries.
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void | setupMesh () |
| | Phase 2 of setup which computes / checks FFTbox and k-mesh dependent symmetries.
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std::vector< QuantumNumber > | reduceKmesh (const std::vector< QuantumNumber > &qnums) const |
| | Reduce a k-point mesh (and remember its inversion symmetry property in kpointInvertList)
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void | symmetrize (ScalarField &) const |
| | symmetrize a scalar field
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void | symmetrize (IonicGradient &) const |
| | symmetrize forces
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void | symmetrizeSpherical (matrix &, const SpeciesInfo *specie) const |
| | symmetrize matrices in Ylm basis per atom of species sp (accounting for atom maps)
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const std::vector< matrix3< int > > & | getMatrices () const |
| | directly access the symmetry matrices (in lattice coords)
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const std::vector< matrix3< int > > & | getMeshMatrices () const |
| | directly access the symmetry matrices (in mesh coords)
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const std::vector< matrix > & | getSphericalMatrices (int l, bool relativistic) const |
| | directly access the symmetry matrices (in Ylm or spin-angle basis at specified l, depending on relativistic)
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const std::vector< int > & | getKpointInvertList () const |
| | direct access to inversion property of symmetry group (see kpointInvertList)
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const std::vector< std::vector< std::vector< int > > > & | getAtomMap () const |
| | direct access to mapping of each atom under each symmetry matrix (index order species, atom, symmetry)
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void | printKmap (FILE *fp) const |
| | print the k-point map (cached in kmap)
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1.8.11