PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
sbt.h
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1 
9 #ifndef SBT_H
10 #define SBT_H
11 
12 #include <complex.h>
13 
17 typedef struct sbt_descriptor {
18  double kmin;
19  double kappamin;
20  double rmin;
21  double rhomin;
22  double drho;
23  double dt;
24  int N;
25  double complex** mult_table;
26  double* ks;
27  double* rs;
28  int lmax;
30 
39 sbt_descriptor_t* spherical_bessel_transform_setup(double encut, double enbuf, int lmax, int N,
40  double* r, double* ks);
41 
48 double* wave_spherical_bessel_transform(sbt_descriptor_t* d, double* f, int l);
49 
57 
62 
63 #endif
double dt
increment of the multiplication table
Definition: sbt.h:23
void free_sbt_descriptor(sbt_descriptor_t *d)
int N
number of values of r and k
Definition: sbt.h:24
double drho
linear increment of rho = ln(r), drho == dkappa
Definition: sbt.h:22
f
Definition: gaunt.py:28
double * wave_spherical_bessel_transform(sbt_descriptor_t *d, double *f, int l)
double kappamin
ln(kmin)
Definition: sbt.h:19
sbt_descriptor_t * spherical_bessel_transform_setup(double encut, double enbuf, int lmax, int N, double *r, double *ks)
double * rs
Real space grid.
Definition: sbt.h:27
double kmin
Minimum reciprocal space value.
Definition: sbt.h:18
Definition: sbt.h:17
double rhomin
ln(rmin)
Definition: sbt.h:21
double complex ** mult_table
M_l(t) for l up to lmax.
Definition: sbt.h:25
double * ks
Reciprocal space grid.
Definition: sbt.h:26
int lmax
Definition: sbt.h:28
double * inverse_wave_spherical_bessel_transform(sbt_descriptor_t *d, double *f, int l)
double rmin
Minimum real space value.
Definition: sbt.h:20
r
Definition: rayleigh.py:38
struct sbt_descriptor sbt_descriptor_t