PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Functions
linalg.h File Reference
#include <mkl.h>
#include <mkl_types.h>
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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)
 

Detailed Description

Linear algebra routines performed by interacing with the Intel Math Kernel Library

Function Documentation

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 
)