PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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#include "utils.h"
Go to the source code of this file.
Classes | |
struct | WAVECAR_FILE |
Typedefs | |
typedef struct WAVECAR_FILE | WAVECAR |
Functions | |
WAVECAR * | wcopen (char *f, int type) |
void | wcseek (WAVECAR *wc, long loc) |
void | wcread (void *ptr0, long size, long nmemb, WAVECAR *wc) |
void | wcclose (WAVECAR *wc) |
void | setup (int nrecl, int nprec, int nspin, int nwk, int nband, double *nb1, double *nb2, double *nb3, double ecut, double *lattice, double *reclattice) |
pswf_t * | read_wavecar (WAVECAR *wc, double *kpt_weights) |
pswf_t * | read_wavefunctions (char *filename, double *kpt_weights) |
pswf_t * | read_wavefunctions_from_str (char *start, double *kpt_weights) |
kpoint_t ** | read_one_band (int *G_bounds, double *kpt_weights, int *ns, int *nk, int *nb, int BAND_NUM, char *filename) |
Functions used to read pswf_t structs from WAVECAR files (VASP output). This code is based upon the Fortran program, WaveTrans, written by R. M. Feenstra and M. Widom from the Dept. of Physics at Carnegie Mellon University. To see the original work, please visit: https://www.andrew.cmu.edu/user/feenstra/wavetrans/
typedef struct WAVECAR_FILE WAVECAR |
kpoint_t** read_one_band | ( | int * | G_bounds, |
double * | kpt_weights, | ||
int * | ns, | ||
int * | nk, | ||
int * | nb, | ||
int | BAND_NUM, | ||
char * | filename | ||
) |
DEPRECATED, DO NOT USE: function to read a single band from a WAVECAR
Handles reading WAVECAR objects, called by read_wavefunctions and read_wavefunctions_from_str
pswf_t* read_wavefunctions | ( | char * | filename, |
double * | kpt_weights | ||
) |
Given char* filename pointing to a WAVECAR file (VASP output), constructs a pswf_t* containing the plane-wave coefficients and energies for each band at each kpoint for each spin.
pswf_t* read_wavefunctions_from_str | ( | char * | start, |
double * | kpt_weights | ||
) |
Read wavefunctions from a string. This is useful if the binary WAVECAR object is opened from a .gz or .bz2 format by monty
void setup | ( | int | nrecl, |
int | nprec, | ||
int | nspin, | ||
int | nwk, | ||
int | nband, | ||
double * | nb1, | ||
double * | nb2, | ||
double * | nb3, | ||
double | ecut, | ||
double * | lattice, | ||
double * | reclattice | ||
) |
Sets up variables to be used to read the pseudowavefunctions from WAVECAR
void wcclose | ( | WAVECAR * | wc | ) |
WAVECAR* wcopen | ( | char * | f, |
int | type | ||
) |
void wcread | ( | void * | ptr0, |
long | size, | ||
long | nmemb, | ||
WAVECAR * | wc | ||
) |
void wcseek | ( | WAVECAR * | wc, |
long | loc | ||
) |