PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
density.h
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1 
6 #ifndef DENSITY_H
7 #define DENSITY_H
8 
13 void realspace_state(double complex* x, int BAND_NUM, int KPOINT_NUM,
14  pswf_t* wf, int* fftg, int* labels, double* coords);
15 
21 void ncl_realspace_state(double complex* x, int BAND_NUM, int KPOINT_NUM,
22  pswf_t* wf, int* fftg, int* labels, double* coords);
23 
28 void ae_chg_density(double* P, pswf_t* wf, int* fftg, int* labels, double* coords);
29 
34 void project_realspace_state(double complex* projs, int BAND_NUM, pswf_t* wf, pswf_t* wf_R,
35  int* fftg, int* labels, double* coords, int* labels_R, double* coords_R);
36 
37 void write_realspace_state_ncl_ri(char* filename1, char* filename2,
38  char* filename3, char* filename4, int BAND_NUM, int KPOINT_NUM,
39  pswf_t* wf, int* fftg, int* labels, double* coords);
40 
45 double* realspace_state_ri(int BAND_NUM, int KPOINT_NUM, pswf_t* wf, int* fftg,
46  int* labels, double* coords);
47 
54 void write_volumetric(char* filename, double* x, int* fftg, double scale);
55 
61 double* write_realspace_state_ri_return(char* filename1, char* filename2, int BAND_NUM, int KPOINT_NUM,
62  pswf_t* wf, int* fftg, int* labels, double* coords);
63 
68 double* write_density_return(char* filename, pswf_t* wf,
69  int* fftg, int* labels, double* coords);
70 
74 void write_realspace_state_ri_noreturn(char* filename1, char* filename2, int BAND_NUM, int KPOINT_NUM,
75  pswf_t* wf, int* fftg, int* labels, double* coords);
76 
80 void write_density_noreturn(char* filename, pswf_t* wf,
81  int* fftg, int* labels, double* coords);
82 
83 #endif
void project_realspace_state(double complex *projs, int BAND_NUM, pswf_t *wf, pswf_t *wf_R, int *fftg, int *labels, double *coords, int *labels_R, double *coords_R)
void write_density_noreturn(char *filename, pswf_t *wf, int *fftg, int *labels, double *coords)
void ncl_realspace_state(double complex *x, int BAND_NUM, int KPOINT_NUM, pswf_t *wf, int *fftg, int *labels, double *coords)
void write_realspace_state_ncl_ri(char *filename1, char *filename2, char *filename3, char *filename4, int BAND_NUM, int KPOINT_NUM, pswf_t *wf, int *fftg, int *labels, double *coords)
void write_realspace_state_ri_noreturn(char *filename1, char *filename2, int BAND_NUM, int KPOINT_NUM, pswf_t *wf, int *fftg, int *labels, double *coords)
double * realspace_state_ri(int BAND_NUM, int KPOINT_NUM, pswf_t *wf, int *fftg, int *labels, double *coords)
double * write_realspace_state_ri_return(char *filename1, char *filename2, int BAND_NUM, int KPOINT_NUM, pswf_t *wf, int *fftg, int *labels, double *coords)
double * write_density_return(char *filename, pswf_t *wf, int *fftg, int *labels, double *coords)
void write_volumetric(char *filename, double *x, int *fftg, double scale)
list x
Definition: quadrature.py:9
Definition: utils.h:113
void realspace_state(double complex *x, int BAND_NUM, int KPOINT_NUM, pswf_t *wf, int *fftg, int *labels, double *coords)
void ae_chg_density(double *P, pswf_t *wf, int *fftg, int *labels, double *coords)