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PSCF v1.1
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Wavevector used to construct a basis function. More...
#include <Basis.h>
Public Attributes | |
| std::complex< double > | coeff |
| Coefficient of wave within the associated star basis function. More... | |
| IntVec< D > | indicesDft |
| Integer indices of wave, on a discrete Fourier transform mesh. More... | |
| IntVec< D > | indicesBz |
| Integer indices of wave, in first Brillouin zone. More... | |
| int | starId |
| Index of the star that contains this wavevector. More... | |
| bool | implicit |
| Is this wave represented implicitly in DFT of real field? More... | |
Wavevector used to construct a basis function.
| std::complex<double> Pscf::Basis< D >::Wave::coeff |
Coefficient of wave within the associated star basis function.
Definition at line 361 of file Basis.h.
Referenced by Pscf::Pspg::FieldIo< D >::convertBasisToKGrid(), Pscf::Pspc::FieldIo< D >::convertBasisToKGrid(), Pscf::Pspg::FieldIo< D >::convertKGridToBasis(), Pscf::Pspc::FieldIo< D >::convertKGridToBasis(), and Pscf::Pspc::FieldIo< D >::hasSymmetry().
| IntVec<D> Pscf::Basis< D >::Wave::indicesDft |
Integer indices of wave, on a discrete Fourier transform mesh.
Components of this IntVec<D> are non-negative. Component i lies within the range [0, meshDimension(i)], where meshDimension(i) is the number of grid points.
Definition at line 370 of file Basis.h.
Referenced by Pscf::Pspg::FieldIo< D >::convertBasisToKGrid(), Pscf::Pspc::FieldIo< D >::convertBasisToKGrid(), Pscf::Pspg::FieldIo< D >::convertKGridToBasis(), Pscf::Pspc::FieldIo< D >::convertKGridToBasis(), and Pscf::Pspc::FieldIo< D >::hasSymmetry().
| IntVec<D> Pscf::Basis< D >::Wave::indicesBz |
Integer indices of wave, in first Brillouin zone.
Components of this IntVec<D> may be negative or positive, and differ from corresponding components of indicesDft by integer multiples of a corresponding mesh dimension, so that indicesBz and indicesDft correspond to equivalent aliased wavevectors for functions evaluated on the chosen discretization mesh. The shifts relative to indicesDft are chosen so as to minimize the norm of the Cartesian wavevector constructed by taking a linear combination of Bravais lattice basis vectors multiplied by components of indicesBz.
| int Pscf::Basis< D >::Wave::starId |
Index of the star that contains this wavevector.
Definition at line 390 of file Basis.h.
Referenced by Pscf::Pspg::FieldIo< D >::convertKGridToBasis(), and Pscf::Pspc::FieldIo< D >::convertKGridToBasis().
| bool Pscf::Basis< D >::Wave::implicit |
Is this wave represented implicitly in DFT of real field?
In the discrete Fourier transform (DFT) of a real function, the coefficients of nonzero wavevector G and -G must be complex conjugates. As a result, only one of these two coefficients is stored in the container RFieldDft used to store the DFT of a real function. For each such pair, the member variable Basis::Wave::implicit is set false for the the wavevector whose coefficient is represented explicitly, and is set true for the wavevector whose coefficient is left implicit.
Definition at line 405 of file Basis.h.
Referenced by Pscf::Pspg::FieldIo< D >::convertBasisToKGrid(), Pscf::Pspc::FieldIo< D >::convertBasisToKGrid(), Pscf::Pspg::FieldIo< D >::convertKGridToBasis(), Pscf::Pspc::FieldIo< D >::convertKGridToBasis(), and Pscf::Pspc::FieldIo< D >::hasSymmetry().
1.9.5