PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Functions
radial.h File Reference
#include <complex.h>
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Functions

double complex offsite_wave_overlap (double *dcoord, double *r1, double *f1, double **spline1, int size1, double *r2, double *f2, double **spline2, int size2, double *lattice, int l1, int m1, int l2, int m2)
 
double complex reciprocal_offsite_wave_overlap (double *dcoord, double *k1, double *f1, double **s1, int size1, double *k2, double *f2, double **s2, int size2, double *lattice, int l1, int m1, int l2, int m2)
 

Detailed Description

Calculates the overlap integral of two functions, one defined on each of two overlapping spheres

Function Documentation

double complex offsite_wave_overlap ( double *  dcoord,
double *  r1,
double *  f1,
double **  spline1,
int  size1,
double *  r2,
double *  f2,
double **  spline2,
int  size2,
double *  lattice,
int  l1,
int  m1,
int  l2,
int  m2 
)

Given dcoord: difference between site locations (R2-R1); r1, the radial grid, size size1, of the function f1 interpolated with spline1; likewise for f2; the lattice in which the sites are located, and the angular quantum numbers of the two functions, finds the overlap integral of f1 and f2.

double complex reciprocal_offsite_wave_overlap ( double *  dcoord,
double *  k1,
double *  f1,
double **  s1,
int  size1,
double *  k2,
double *  f2,
double **  s2,
int  size2,
double *  lattice,
int  l1,
int  m1,
int  l2,
int  m2 
)

Given dcoord: difference between site locations (R2-R1); k1, the reciprocal radial grid, size size1, of the function f1 interpolated with spline1; likewise for f2; the lattice in which the sites are located, and the angular quantum numbers of the two functions, finds the overlap integral of f1 and f2 in reciprocal space.