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 double complex* realspace_state(int BAND_NUM, int KPOINT_NUM, pswf_t* wf, ppot_t* pps, int* fftg,
14  int* labels, double* coords);
15 
21 double complex* ncl_realspace_state(int BAND_NUM, int KPOINT_NUM,
22  pswf_t* wf, ppot_t* pps, int* fftg,
23  int* labels, double* coords);
24 
29 double* ae_chg_density(pswf_t* wf, ppot_t* pps, int* fftg, int* labels, double* coords);
30 
35 double* project_realspace_state(int BAND_NUM, int numtoproj, pswf_t* wf, pswf_t* wf_R, ppot_t* pps, int* fftg,
36  int* labels, double* coords, int* labels_R, double* coords_R);
37 
38 void write_realspace_state_ncl_ri(char* filename1, char* filename2,
39  char* filename3, char* filename4,
40  int BAND_NUM, int KPOINT_NUM,
41  pswf_t* wf, ppot_t* pps, int* fftg,
42  int* labels, double* coords);
43 
48 double* realspace_state_ri(int BAND_NUM, int KPOINT_NUM, pswf_t* wf, ppot_t* pps, int* fftg,
49  int* labels, double* coords);
50 
57 void write_volumetric(char* filename, double* x, int* fftg, double scale);
58 
64 double* write_realspace_state_ri_return(char* filename1, char* filename2, int BAND_NUM, int KPOINT_NUM,
65  pswf_t* wf, ppot_t* pps, int* fftg,
66  int* labels, double* coords);
67 
72 double* write_density_return(char* filename, pswf_t* wf, ppot_t* pps,
73  int* fftg, int* labels, double* coords);
74 
78 void write_realspace_state_ri_noreturn(char* filename1, char* filename2, int BAND_NUM, int KPOINT_NUM,
79  pswf_t* wf, ppot_t* pps, int* fftg,
80  int* labels, double* coords);
81 
85 void write_density_noreturn(char* filename, pswf_t* wf, ppot_t* pps,
86  int* fftg, int* labels, double* coords);
87 
88 #endif
double * project_realspace_state(int BAND_NUM, int numtoproj, pswf_t *wf, pswf_t *wf_R, ppot_t *pps, int *fftg, int *labels, double *coords, int *labels_R, double *coords_R)
void write_realspace_state_ncl_ri(char *filename1, char *filename2, char *filename3, char *filename4, int BAND_NUM, int KPOINT_NUM, pswf_t *wf, ppot_t *pps, int *fftg, int *labels, double *coords)
Definition: utils.h:48
void write_realspace_state_ri_noreturn(char *filename1, char *filename2, int BAND_NUM, int KPOINT_NUM, pswf_t *wf, ppot_t *pps, int *fftg, int *labels, double *coords)
void write_density_noreturn(char *filename, pswf_t *wf, ppot_t *pps, int *fftg, int *labels, double *coords)
void write_volumetric(char *filename, double *x, int *fftg, double scale)
list x
Definition: quadrature.py:9
double * write_density_return(char *filename, pswf_t *wf, ppot_t *pps, int *fftg, int *labels, double *coords)
Definition: utils.h:112
double * write_realspace_state_ri_return(char *filename1, char *filename2, int BAND_NUM, int KPOINT_NUM, pswf_t *wf, ppot_t *pps, int *fftg, int *labels, double *coords)
double complex * ncl_realspace_state(int BAND_NUM, int KPOINT_NUM, pswf_t *wf, ppot_t *pps, int *fftg, int *labels, double *coords)
double complex * realspace_state(int BAND_NUM, int KPOINT_NUM, pswf_t *wf, ppot_t *pps, int *fftg, int *labels, double *coords)
double * ae_chg_density(pswf_t *wf, ppot_t *pps, int *fftg, int *labels, double *coords)
double * realspace_state_ri(int BAND_NUM, int KPOINT_NUM, pswf_t *wf, ppot_t *pps, int *fftg, int *labels, double *coords)