167 int min(
int a,
int b);
172 int max(
int a,
int b);
179 void vcross(
double* res,
double* top,
double* bottom);
185 double dot(
double* x1,
double* x2);
190 double mag(
double* x1);
206 double dist_from_frac(
double* coords1,
double* coords2,
double* lattice);
212 void min_cart_path(
double* coord,
double* center,
double* lattice,
double* path,
double*
r);
281 double complex
Ylm(
int l,
int m,
double theta,
double phi);
286 double complex
Ylm2(
int l,
int m,
double costheta,
double phi);
303 double** wave_spline);
309 double* pos,
double*
x,
double*
f,
double** s,
int l,
int m);
316 int size,
double* ion_pos,
double* pos,
double* lattice);
323 int size,
double* ion_pos,
double* pos,
double* lattice);
330 double* ion_pos,
double* pos,
double* lattice);
336 double complex
wave_value2(
double*
x,
double* wave,
double** spline,
int size,
337 int l,
int m,
double* pos);
343 int* labels,
double* coords,
double* lattice,
int* fftg,
int pr0_pw1);
368 double sbf(
double x,
int l);
376 double* ops,
double* drs,
double* kws,
int* trs);
int * G_bounds
highest-frequency plane-waves in basis set (xmin, xmax, ymin, ymax, zmin, zmax)
Definition: utils.h:118
int get_nband(pswf_t *wf)
int total_projs
number of projector functions
Definition: utils.h:70
double rmax
Definition: utils.h:153
band_t ** bands
bands with this k-point
Definition: utils.h:108
double * aewave
all electron partial wave
Definition: utils.h:34
real_proj_t * projs
Definition: utils.h:157
struct projection projection_t
double dist_from_frac(double *coords1, double *coords2, double *lattice)
short int up
spin
Definition: utils.h:102
double ** spline_coeff(double *x, double *y, int N)
double * lattice
lattice (length 9, each row is a lattice, vector, row major)
Definition: utils.h:123
double complex Ylm2(int l, int m, double costheta, double phi)
double * smooth_grid
Definition: utils.h:64
double occ
occupancy of the band
Definition: utils.h:85
double sbf(double x, int l)
int nspin
1 for non-spin-polarized/noncollinear, 2 for spin-polarized
Definition: utils.h:120
double * proj_grid
real radial grid for projector functions
Definition: utils.h:63
double ** smooth_diffwave_spline
spline coefficients for smooth_diffwave
Definition: utils.h:43
double complex * overlaps
list of <p_i|psi>
Definition: utils.h:74
void legendre_coeff(double *ptr, int l, int m)
double * pspw_overlap_matrix
overlap matrix for pseudo partial waves
Definition: utils.h:55
double complex wave_value(funcset_t funcs, int size, double *x, int m, double *ion_pos, double *pos, double *lattice)
int num_waves
number of plane waves
Definition: utils.h:84
double complex Ylm(int l, int m, double theta, double phi)
double * smooth_diffwave
diffwave on linear grid with high-frequency components removed
Definition: utils.h:42
int index
Definition: utils.h:147
double * dense_kwave
Definition: utils.h:44
double dot(double *x1, double *x2)
double complex proj_value(funcset_t funcs, double *x, int m, double rmax, int size, double *ion_pos, double *pos, double *lattice)
double weight
k-point weight
Definition: utils.h:106
int * Gs
plane wave coefficients, in sets of three
Definition: utils.h:104
double * coord
Definition: utils.h:154
int nwk
number of kpoints
Definition: utils.h:122
int n
band number
Definition: utils.h:83
y
Definition: rayleigh.py:27
int num_projs
Definition: utils.h:149
double energy
energy of the band
Definition: utils.h:87
int num_projs
number of radial projector functions
Definition: utils.h:49
int total_projs
Definition: utils.h:150
double * diffwave
aewave-pswave
Definition: utils.h:38
double complex proj_value_helper(double r, double rmax, int size, double *pos, double *x, double *f, double **s, int l, int m)
void free_ppot(ppot_t *pp)
double * get_occs(pswf_t *wf)
projection_t * projections
length==number of sites in structure
Definition: utils.h:90
int m
Definition: utils.h:141
double N
Definition: utils.h:86
double determinant(double *m)
int num_projs
number of radial projector functions
Definition: utils.h:69
void setup_site(real_proj_site_t *sites, ppot_t *pps, int num_sites, int *site_nums, int *labels, double *coords, double *lattice, int *fftg, int pr0_pw1)
double ** diffwave_spline
spline coefficients for diffwave
Definition: utils.h:39
double * proj
projector function
Definition: utils.h:32
projection_t * up_projections
length==number of sites in structure
Definition: utils.h:91
void affine_transform(double *out, double *op, double *inv)
double * k
k-point vector
Definition: utils.h:105
double complex trilinear_interpolate(double complex *c, double *frac, int *fftg)
void free_real_proj_site(real_proj_site_t *site)
int * ns
radial projector index
Definition: utils.h:71
void vcross(double *res, double *top, double *bottom)
int wp_num
length==size of wave_projections in each band
Definition: utils.h:129
float complex * Cs
plane wave coefficients (normalized to 1)
Definition: utils.h:88
int l
angular momentum quantum number
Definition: utils.h:97
struct real_proj real_proj_t
list x
Definition: quadrature.py:9
void free_projection_list(projection_t *projlist, int num)
int nband
number of bands
Definition: utils.h:121
int num_indices
Definition: utils.h:151
double encut
Definition: utils.h:113
void set_num_sites(pswf_t *wf, int nsites)
int num_bands
number of bands
Definition: utils.h:107
rayleigh_set_t ** expansion
Definition: utils.h:109
struct real_proj_site real_proj_site_t
void rotation_transform(double *out, double *op, double *inv)
void clean_wave_projections(pswf_t *wf)
double complex ** overlaps
used for Projector operations
Definition: utils.h:132
double complex * values
Definition: utils.h:143
pswf_t * expand_symm_wf(pswf_t *rwf, int num_kpts, int *maps, double *ops, double *drs, double *kws, int *trs)
double legendre(int l, int m, double x)
int gridsize
Definition: utils.h:152
void free_pswf(pswf_t *wf)
double ** pswave_spline
ps partial wave spline coefficients
Definition: utils.h:37
int elem
Definition: utils.h:148
int num_cart_gridpts
number of real space grid points that can fit in the projector sphere
Definition: utils.h:60
double complex * values
Definition: utils.h:136
void free_real_proj_site_list(real_proj_site_t *sites, int length)
double ** aewave_spline
ae partial wave spline coefficients
Definition: utils.h:35
int num_aug_overlap_sites
used for Projector operations
Definition: utils.h:130
int * num_projs
number of projectors for each element
Definition: utils.h:115
double sph_bessel(double k, double r, int l)
double ** kwave_spline
spline coefficients for kwave
Definition: utils.h:41
struct projgrid projgrid_t
double rmax
Definition: utils.h:53
void cartesian_to_frac(double *coord, double *reclattice)
int lmax
maximum l-value of any projector
Definition: utils.h:51
double * kwave_grid
reciprocal radial grid for partial waves
Definition: utils.h:62
void trilinear_interpolate_values(double complex *x, double *frac, int *fftg, double complex *values)
double complex wave_value2(double *x, double *wave, double **spline, int size, int l, int m, double *pos)
int * fftg
FFT grid dimensions.
Definition: utils.h:125
void free_ppot_list(ppot_t *pps, int length)
void frac_from_index(int index, double *coord, int *fftg)
int is_ncl
1 if noncollinear, 0 otherwise
Definition: utils.h:127
int proj_gridsize
number of points on projector radial grid
Definition: utils.h:58
struct rayleigh_set rayleigh_set_t
int func_num
Definition: utils.h:142
int total_projs
number of projector functions
Definition: utils.h:50
void CHECK_STATUS(int status)
void free_kpoint(kpoint_t *kpt, int num_elems, int num_sites, int wp_num, int *num_projs)
int * ls
l values of projectors
Definition: utils.h:72
void ALLOCATION_FAILED(void)
double proj_interpolate(double r, double rmax, int size, double *x, double *proj, double **proj_spline)
int l
Definition: utils.h:140
double spline_integral(double *x, double *a, double **s, int size)
double * dense_kgrid
Definition: utils.h:65
int * indices
Definition: utils.h:155
double get_occ(pswf_t *wf, int band, int kpt, int spin)
projection_t * down_projections
length==number of sites in structure
Definition: utils.h:92
int wave_gridsize
number of points on partial wave radial grid
Definition: utils.h:59
int k
Definition: rayleigh.py:4
void free_real_proj(real_proj_t *proj)
double * legendre_product(int l1, int l2, int m1, int m2)
int num_elems
number of elements in the structure
Definition: utils.h:114
r
Definition: rayleigh.py:38
double * reclattice
reciprocal lattice (with 2pi factor!), formatted like lattice
Definition: utils.h:124
int l
l quantum number
Definition: utils.h:31
double * aepw_overlap_matrix
overlap matrix for all electron partial waves
Definition: utils.h:56
double * dcoords
used for Projector operations
Definition: utils.h:131
double * paths
Definition: utils.h:156
kpoint_t ** kpts
list of kpoint_t objects for the structure
Definition: utils.h:119
double * kwave
Expansion of diffwave in spherical Bessel functions.
Definition: utils.h:40
int * ms
m values of projectors
Definition: utils.h:73
void CHECK_ALLOCATION(void *ptr)
double ** dense_kwave_spline
Definition: utils.h:45
void min_cart_path(double *coord, double *center, double *lattice, double *path, double *r)
double wave_interpolate(double r, int size, double *x, double *f, double **wave_spline)
ppot_t * pps
list of ppot_t objects, one for each element
Definition: utils.h:117
funcset_t * funcs
funcset for each projector, see funcset
Definition: utils.h:52
double get_encut(pswf_t *wf)
double complex * CRs
wavefunction in real space
Definition: utils.h:89
int num_sites
number of sites in the structure
Definition: utils.h:116
double * wave_grid
real radial grid for partial waves
Definition: utils.h:61
double get_energy(pswf_t *wf, int band, int kpt, int spin)
double * pswave
pseudo partial wave
Definition: utils.h:36
double complex smooth_wave_value(funcset_t funcs, double *x, int m, double rmax, int size, double *ion_pos, double *pos, double *lattice)
void frac_to_cartesian(double *coord, double *lattice)
double wave_rmax
maximum radius of the partial waves
Definition: utils.h:54
double complex * terms
rayleigh expansion terms
Definition: utils.h:98
double * diff_overlap_matrix
overlap matrix of difference between all electron and partial waves
Definition: utils.h:57
projection_t * wave_projections
used for offsite compensation terms
Definition: utils.h:93
int get_nspin(pswf_t *wf)
double ** proj_spline
projector function spline
Definition: utils.h:33
int num_waves
number of plane waves in a band
Definition: utils.h:103