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 
15 typedef struct sbt_descriptor {
16  double kmin;
17  double kappamin;
18  double rmin;
19  double rhomin;
20  double drho;
21  double dt;
22  int N;
23  double complex** mult_table;
24  double* ks;
25  double* rs;
26  int lmax;
28 
37 sbt_descriptor_t* spherical_bessel_transform_setup(double encut, double enbuf, int lmax, int N,
38  double* r, double* ks);
39 
46 double* wave_spherical_bessel_transform(sbt_descriptor_t* d, double* f, int l);
47 
55 
60 
61 #endif
double dt
increment of the multiplication table
Definition: sbt.h:21
void free_sbt_descriptor(sbt_descriptor_t *d)
int N
number of values of r and k
Definition: sbt.h:22
double drho
linear increment of rho = ln(r), drho == dkappa
Definition: sbt.h:20
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:17
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:25
double kmin
Minimum reciprocal space value.
Definition: sbt.h:16
Definition: sbt.h:15
double rhomin
ln(rmin)
Definition: sbt.h:19
double complex ** mult_table
M_l(t) for l up to lmax.
Definition: sbt.h:23
double * ks
Reciprocal space grid.
Definition: sbt.h:24
int lmax
Definition: sbt.h:26
double * inverse_wave_spherical_bessel_transform(sbt_descriptor_t *d, double *f, int l)
double rmin
Minimum real space value.
Definition: sbt.h:18
r
Definition: rayleigh.py:38
struct sbt_descriptor sbt_descriptor_t