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 
20 double* ae_chg_density(pswf_t* wf, ppot_t* pps, int* fftg, int* labels, double* coords);
21 
26 double* project_realspace_state(int BAND_NUM, int numtoproj, pswf_t* wf, pswf_t* wf_R, ppot_t* pps, int* fftg,
27  int* labels, double* coords, int* labels_R, double* coords_R);
28 
33 double* realspace_state_ri(int BAND_NUM, int KPOINT_NUM, pswf_t* wf, ppot_t* pps, int* fftg,
34  int* labels, double* coords);
35 
42 void write_volumetric(char* filename, double* x, int* fftg, double scale);
43 
49 double* write_realspace_state_ri_return(char* filename1, char* filename2, int BAND_NUM, int KPOINT_NUM,
50  pswf_t* wf, ppot_t* pps, int* fftg,
51  int* labels, double* coords);
52 
57 double* write_density_return(char* filename, pswf_t* wf, ppot_t* pps,
58  int* fftg, int* labels, double* coords);
59 
63 void write_realspace_state_ri_noreturn(char* filename1, char* filename2, int BAND_NUM, int KPOINT_NUM,
64  pswf_t* wf, ppot_t* pps, int* fftg,
65  int* labels, double* coords);
66 
70 void write_density_noreturn(char* filename, pswf_t* wf, ppot_t* pps,
71  int* fftg, int* labels, double* coords);
72 
73 #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)
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:110
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 * 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)