PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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#include <complex.h>
Go to the source code of this file.
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) |
Calculates the overlap integral of two functions, one defined on each of two overlapping spheres
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. Returns integral[f2*(r-R)f1(r)d^3r]