PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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#include <mkl.h>
#include <mkl_types.h>
Go to the source code of this file.
Functions | |
void | fft3d (double complex *x, int *G_bounds, double *lattice, double *kpt, int *Gs, float complex *Cs, int num_waves, int *fftg) |
void | fwd_fft3d (double complex *x, int *G_bounds, double *lattice, double *kpt, int *Gs, float complex *Cs, int num_waves, int *fftg) |
Linear algebra routines performed by interacing with the Intel Math Kernel Library
void fft3d | ( | double complex * | x, |
int * | G_bounds, | ||
double * | lattice, | ||
double * | kpt, | ||
int * | Gs, | ||
float complex * | Cs, | ||
int | num_waves, | ||
int * | fftg | ||
) |
Uses the 3D fast fourier transform to calculate the wavefunction defined by plane-wave coefficients Cs in real space. These values get stored in x. The fast index is z (i.e. the third lattice direction) for storage and computation.
void fwd_fft3d | ( | double complex * | x, |
int * | G_bounds, | ||
double * | lattice, | ||
double * | kpt, | ||
int * | Gs, | ||
float complex * | Cs, | ||
int | num_waves, | ||
int * | fftg | ||
) |