PSCF v1.3
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Wavevector used to construct a basis function. More...
#include <Basis.h>
Public Member Functions | |
Wave () | |
Constructor. |
Public Attributes | |
std::complex< double > | coeff |
Coefficient of wave within the associated star basis function. | |
IntVec< D > | indicesDft |
Integer indices of wave, on a discrete Fourier transform mesh. | |
IntVec< D > | indicesBz |
Integer indices of wave, in first Brillouin zone. | |
int | starId |
Index of the star that contains this wavevector. | |
int | inverseId |
Index of the wave that is the inverse of this wavevector. | |
bool | implicit |
Is this wave represented implicitly in DFT of real field? |
Wavevector used to construct a basis function.
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inline |
std::complex<double> Pscf::Prdc::Basis< D >::Wave::coeff |
Coefficient of wave within the associated star basis function.
Definition at line 398 of file Basis.h.
Referenced by Pscf::Prdc::readBasisData(), and Wave().
IntVec<D> Pscf::Prdc::Basis< D >::Wave::indicesDft |
IntVec<D> Pscf::Prdc::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 nodes of the 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.
Definition at line 422 of file Basis.h.
Referenced by Wave().
int Pscf::Prdc::Basis< D >::Wave::starId |
Index of the star that contains this wavevector.
Definition at line 427 of file Basis.h.
Referenced by Pscf::Prdc::readBasisData(), and Wave().
int Pscf::Prdc::Basis< D >::Wave::inverseId |
bool Pscf::Prdc::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 447 of file Basis.h.
Referenced by Wave().