PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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Go to the source code of this file.
Classes | |
struct | sbt_descriptor |
Typedefs | |
typedef struct sbt_descriptor | sbt_descriptor_t |
Functions | |
sbt_descriptor_t * | spherical_bessel_transform_setup (double encut, double enbuf, int lmax, int N, double *r, double *ks) |
double * | wave_spherical_bessel_transform (sbt_descriptor_t *d, double *f, int l) |
double * | inverse_wave_spherical_bessel_transform (sbt_descriptor_t *d, double *f, int l) |
void | free_sbt_descriptor (sbt_descriptor_t *d) |
The following routines are based on the Fortran program NumSBT written by J. Talman. The algorithm performs a spherical Bessel transform in O(NlnN) time. If you adapt this code for any purpose, please cite: Talman, J. Computer Physics Communications 2009, 180, 332 �~
typedef struct sbt_descriptor sbt_descriptor_t |
Contains the parameters for a fast spherical Bessel transform.
void free_sbt_descriptor | ( | sbt_descriptor_t * | d | ) |
Free all the memory associated with an sbt descriptor.
double* inverse_wave_spherical_bessel_transform | ( | sbt_descriptor_t * | d, |
double * | f, | ||
int | l | ||
) |
Performs the inverse transform of f. Calling this function on the output of wave_spherical_bessel_transform gives the initial input to wave_spherical_bessel_transform on the initial radial grid passed to spherical_bessel_transform_setup
sbt_descriptor_t* spherical_bessel_transform_setup | ( | double | encut, |
double | enbuf, | ||
int | lmax, | ||
int | N, | ||
double * | r, | ||
double * | ks | ||
) |
Creates an sbt_descriptor_t object from the real space and k-space grids. Extrapolates the radial grid to have N values lower than the initial rmin, and the reciprocal grid to have N values higher than the initial kmin. encut+enbuf is the maximum value of k BEFORE extrapolation. lmax is the maximum l-value used to construct the the mult_table. N is the size of the grid BEFORE exprapolation (i.e. length of r and ks).
double* wave_spherical_bessel_transform | ( | sbt_descriptor_t * | d, |
double * | f, | ||
int | l | ||
) |
Returns the values of radially defined function f in reciprocal space in a spherical bessel basis. f is defined on the grid corresponding to the r passed into spherical_bessesl_transform_setup.