Plane-wave Utilities (pwutil)

Defines

CIDERPW_PI

CIDERPW_R2C

CIDERPW_C2C

Typedefs

typedef struct ciderpw_data_obj *ciderpw_data

Functions

int ciderpw_has_mpi()

void ciderpw_allocate_buffers(ciderpw_data data)

int ciderpw_get_struct_size()

void ciderpw_nullify(ciderpw_data data)

void ciderpw_finalize(ciderpw_data *cider)

void ciderpw_set_unit_cell(ciderpw_data data, int *N_c, double *cell_cv)

ciderpw_data ciderpw_new_anyspin(int nspin)

void ciderpw_create(ciderpw_data *cider, double scale, int *N_c, double *cell_cv)

void ciderpw_setup_kernel(ciderpw_data data, int nalpha, int nbeta, double *norms_ab, double *expnts_ab)

void ciderpw_get_bound_inds(ciderpw_data data, int *bound_inds)

size_t ciderpw_get_recip_size(ciderpw_data data)

size_t ciderpw_get_real_size(ciderpw_data data)

size_t ciderpw_get_work_size(ciderpw_data data)

double *ciderpw_get_work_pointer(ciderpw_data data)

void ciderpw_get_local_size_and_lda(ciderpw_data data, int *sizes)

void ciderpw_compute_kernels_helper(double k2, double *kernel_ab, double *norms_ab, double *expnts_ab, int n_ab)

void ciderpw_compute_kernels_sym_helper(double k2, double *kernel_ab, double *norms_ab, double *expnts_ab, int nalpha)

void ciderpw_compute_kernels(struct ciderpw_kernel *kernel, double k2, double *kernel_ba)

void ciderpw_compute_kernels_sym(struct ciderpw_kernel *kernel, double k2, double *kernel_ba)

void ciderpw_compute_kernels_t(struct ciderpw_kernel *kernel, double k2, double *kernel_ab)

void ciderpw_multiply_l1(ciderpw_data data)

void ciderpw_convolution_fwd(ciderpw_data data)

void ciderpw_convolution_bwd(ciderpw_data data)

void ciderpw_compute_features(ciderpw_data data)

void ciderpw_compute_potential(ciderpw_data data)

void ciderpw_eval_feature_vj(ciderpw_data data, double *feat_g, double *p_gq)

void ciderpw_add_potential_vj(ciderpw_data data, double *vfeat_g, double *p_gq)

void ciderpw_set_work(ciderpw_data data, double *fun_g, double *p_gq)

void ciderpw_zero_work(ciderpw_data data)

void ciderpw_fill_atom_info(ciderpw_data data, int64_t *inds_c, double *disps_c, int64_t *num_c, double *r_vg, int64_t *locs_g)

void ciderpw_add_atom_info(ciderpw_data data, double *funcs_ga, int64_t *locs_g, int ng)

void ciderpw_set_atom_info(ciderpw_data data, double *funcs_ga, int64_t *locs_g, int ng)

void ciderpw_copy_work_array_recip(ciderpw_data data, double complex *out)

void ciderpw_copy_work_array_real(ciderpw_data data, double *out)

void ciderpw_copy_work_array(ciderpw_data data, double complex *out)

struct ciderpw_unit_cell

Public Members

double vec[9]

int Nglobal[3]

int Nlocal[3]

int offset[3]

double dV

struct ciderpw_kernel

Public Members

int kernel_type

int nalpha

int nbeta

int work_size

double *expnts_ba

double *norms_ba

double *expnts_ab

double *norms_ab

int num_l1_feats

struct ciderpw_data_obj

Public Members

int initialized

int nspin

struct ciderpw_unit_cell cell

struct ciderpw_unit_cell icell

struct ciderpw_kernel kernel

int fft_type

int mpi_rank

int mpi_size

int Ng

int Nglobal

int kLDA

int gLDA

double complex *work_ska

fftw_plan plan_g2k

fftw_plan plan_k2g

int nk

double *k2_G

double *kx_G

double *ky_G

double *kz_G

uint8_t *wt_G

size_t work_array_size

int errorcode