sirius_api.cpp File Reference

Fortran API. More...

Go to the source code of this file.

Classes
struct	sirius_context_handler_t
struct	sirius_ground_state_handler_t
struct	sirius_kpoint_set_handler_t

Enumerations
enum class	option_type_t : int {   INTEGER_TYPE = 1 , LOGICAL_TYPE = 2 , STRING_TYPE = 3 , NUMBER_TYPE = 4 ,   OBJECT_TYPE = 5 , ARRAY_TYPE = 6 , INTEGER_ARRAY_TYPE = 7 , LOGICAL_ARRAY_TYPE = 8 ,   NUMBER_ARRAY_TYPE = 9 , STRING_ARRAY_TYPE = 10 , OBJECT_ARRAY_TYPE = 11 , ARRAY_ARRAY_TYPE = 12 }

Functions
Simulation_context &	get_sim_ctx (void *const *h)
template<typename T >
void	sirius_option_set_value (Simulation_context &sim_ctx__, std::string section__, std::string name__, T const *values__, int const *max_length__)
void	sirius_option_set_value (Simulation_context &sim_ctx__, std::string section__, std::string name__, char const *values__, int const *max_length__, bool append__)
template<typename T >
void	sirius_option_get_value (std::string section__, std::string name__, T *default_value__, int const *max_length__)
void	sirius_option_get_value (std::string section__, std::string name__, char *default_value__, int const *max_length__, int const *enum_idx__)
static void	sirius_print_error (int error_code__, std::string msg__="")
static void	sirius_exit (int error_code__, std::string msg__="")
template<typename F >
static void	call_sirius (F &&f__, int *error_code__)
template<typename T >
auto	get_value (T const *ptr__, T v0__=T())
DFT_ground_state &	get_gs (void *const *h)
K_point_set &	get_ks (void *const *h)
static int	idx_m_qe (int m__)
	Index of Rlm in QE in the block of lm coefficients for a given l. More...
static std::vector< int >	atomic_orbital_index_map_QE (Atom_type const &type__)
	Mapping of atomic indices from SIRIUS to QE order. More...
static int	phase_Rlm_QE (Atom_type const &type__, int xi__)
void	sirius_initialize (bool const *call_mpi_init__, int *error_code__)
void	sirius_finalize (bool const *call_mpi_fin__, bool const *call_device_reset__, bool const *call_fftw_fin__, int *error_code__)
void	sirius_start_timer (char const *name__, int *error_code__)
void	sirius_stop_timer (char const *name__, int *error_code__)
void	sirius_print_timers (bool *flatten__, int *error_code__)
void	sirius_serialize_timers (char const *fname__, int *error_code__)
void	sirius_context_initialized (void *const *handler__, bool *status__, int *error_code__)
void	sirius_create_context (int fcomm__, void **handler__, int *fcomm_k__, int *fcomm_band__, int *error_code__)
void	sirius_import_parameters (void *const *handler__, char const *str__, int *error_code__)
void	sirius_set_parameters (void *const *handler__, int const *lmax_apw__, int const *lmax_rho__, int const *lmax_pot__, int const *num_fv_states__, int const *num_bands__, int const *num_mag_dims__, double const *pw_cutoff__, double const *gk_cutoff__, int const *fft_grid_size__, int const *auto_rmt__, bool const *gamma_point__, bool const *use_symmetry__, bool const *so_correction__, char const *valence_rel__, char const *core_rel__, double const *iter_solver_tol_empty__, char const *iter_solver_type__, int const *verbosity__, bool const *hubbard_correction__, int const *hubbard_correction_kind__, bool const *hubbard_full_orthogonalization__, char const *hubbard_orbitals__, int const *sht_coverage__, double const *min_occupancy__, char const *smearing__, double const *smearing_width__, double const *spglib_tol__, char const *electronic_structure_method__, int *error_code__)
void	sirius_get_parameters (void *const *handler__, int *lmax_apw__, int *lmax_rho__, int *lmax_pot__, int *num_fv_states__, int *num_bands__, int *num_spins__, int *num_mag_dims__, double *pw_cutoff__, double *gk_cutoff__, int *fft_grid_size__, int *auto_rmt__, bool *gamma_point__, bool *use_symmetry__, bool *so_correction__, double *iter_solver_tol__, double *iter_solver_tol_empty__, int *verbosity__, bool *hubbard_correction__, double *evp_work_count__, int *num_loc_op_applied__, int *num_sym_op__, char *electronic_structure_method__, int *error_code__)
void	sirius_add_xc_functional (void *const *handler__, char const *name__, int *error_code__)
void	sirius_set_mpi_grid_dims (void *const *handler__, int const *ndims__, int const *dims__, int *error_code__)
void	sirius_set_lattice_vectors (void *const *handler__, double const *a1__, double const *a2__, double const *a3__, int *error_code__)
void	sirius_initialize_context (void *const *handler__, int *error_code__)
void	sirius_update_context (void *const *handler__, int *error_code__)
void	sirius_print_info (void *const *handler__, int *error_code__)
void	sirius_free_object_handler (void **handler__, int *error_code__)
void	sirius_set_periodic_function_ptr (void *const *handler__, char const *label__, double *f_mt__, int const *lmmax__, int const *nrmtmax__, int const *num_atoms__, double *f_rg__, int const *size_x__, int const *size_y__, int const *size_z__, int const *offset_z__, int *error_code__)
void	sirius_set_periodic_function (void *const *handler__, char const *label__, double *f_mt__, int const *lmmax__, int const *nrmtmax__, int const *num_atoms__, double *f_rg__, int const *size_x__, int const *size_y__, int const *size_z__, int const *offset_z__, int *error_code__)
void	sirius_get_periodic_function (void *const *handler__, char const *label__, double *f_mt__, int const *lmmax__, int const *nrmtmax__, int const *num_atoms__, double *f_rg__, int const *size_x__, int const *size_y__, int const *size_z__, int const *offset_z__, int *error_code__)
void	sirius_create_kset (void *const *handler__, int const *num_kpoints__, double *kpoints__, double const *kpoint_weights__, bool const *init_kset__, void **kset_handler__, int *error_code__)
void	sirius_create_kset_from_grid (void *const *handler__, int const *k_grid__, int const *k_shift__, bool const *use_symmetry, void **kset_handler__, int *error_code__)
void	sirius_create_ground_state (void *const *ks_handler__, void **gs_handler__, int *error_code__)
void	sirius_initialize_kset (void *const *ks_handler__, int *count__, int *error_code__)
void	sirius_find_ground_state (void *const *gs_handler__, double const *density_tol__, double const *energy_tol__, double const *iter_solver_tol__, bool const *initial_guess__, int const *max_niter__, bool const *save_state__, bool *converged__, int *niter__, double *rho_min__, int *error_code__)
void	sirius_check_scf_density (void *const *gs_handler__, int *error_code__)
void	sirius_update_ground_state (void **handler__, int *error_code__)
void	sirius_add_atom_type (void *const *handler__, char const *label__, char const *fname__, int const *zn__, char const *symbol__, double const *mass__, bool const *spin_orbit__, int *error_code__)
void	sirius_set_atom_type_radial_grid (void *const *handler__, char const *label__, int const *num_radial_points__, double const *radial_points__, int *error_code__)
void	sirius_set_atom_type_radial_grid_inf (void *const *handler__, char const *label__, int const *num_radial_points__, double const *radial_points__, int *error_code__)
void	sirius_add_atom_type_radial_function (void *const *handler__, char const *atom_type__, char const *label__, double const *rf__, int const *num_points__, int const *n__, int const *l__, int const *idxrf1__, int const *idxrf2__, double const *occ__, int *error_code__)
void	sirius_set_atom_type_hubbard (void *const *handler__, char const *label__, int const *l__, int const *n__, double const *occ__, double const *U__, double const *J__, double const *alpha__, double const *beta__, double const *J0__, int *error_code__)
void	sirius_set_atom_type_dion (void *const *handler__, char const *label__, int const *num_beta__, double *dion__, int *error_code__)
void	sirius_set_atom_type_paw (void *const *handler__, char const *label__, double const *core_energy__, double const *occupations__, int const *num_occ__, int *error_code__)
void	sirius_add_atom (void *const *handler__, char const *label__, double const *position__, double const *vector_field__, int *error_code__)
void	sirius_set_atom_position (void *const *handler__, int const *ia__, double const *position__, int *error_code__)
void	sirius_set_pw_coeffs (void *const *handler__, char const *label__, std::complex< double > const *pw_coeffs__, bool const *transform_to_rg__, int const *ngv__, int *gvl__, int const *comm__, int *error_code__)
void	sirius_get_pw_coeffs (void *const *handler__, char const *label__, std::complex< double > *pw_coeffs__, int const *ngv__, int *gvl__, int const *comm__, int *error_code__)
void	sirius_initialize_subspace (void *const *gs_handler__, void *const *ks_handler__, int *error_code__)
void	sirius_find_eigen_states (void *const *gs_handler__, void *const *ks_handler__, bool const *precompute_pw__, bool const *precompute_rf__, bool const *precompute_ri__, double const *iter_solver_tol__, int *error_code__)
void	sirius_generate_initial_density (void *const *handler__, int *error_code__)
void	sirius_generate_effective_potential (void *const *handler__, int *error_code__)
void	sirius_generate_density (void *const *gs_handler__, bool const *add_core__, bool const *transform_to_rg__, bool const *paw_only__, int *error_code__)
void	sirius_set_band_occupancies (void *const *ks_handler__, int const *ik__, int const *ispn__, double const *band_occupancies__, int *error_code__)
void	sirius_get_band_occupancies (void *const *ks_handler__, int const *ik__, int const *ispn__, double *band_occupancies__, int *error_code__)
void	sirius_get_band_energies (void *const *ks_handler__, int const *ik__, int const *ispn__, double *band_energies__, int *error_code__)
void	sirius_get_energy (void *const *handler__, char const *label__, double *energy__, int *error_code__)
void	sirius_get_forces (void *const *handler__, char const *label__, double *forces__, int *error_code__)
void	sirius_get_stress_tensor (void *const *handler__, char const *label__, double *stress_tensor__, int *error_code__)
void	sirius_get_num_beta_projectors (void *const *handler__, char const *label__, int *num_bp__, int *error_code__)
void	sirius_get_wave_functions (void *const *ks_handler__, double const *vkl__, int const *spin__, int const *num_gvec_loc__, int const *gvec_loc__, std::complex< double > *evec__, int const *ld__, int const *num_spin_comp__, int *error_code__)
void	sirius_add_atom_type_aw_descriptor (void *const *handler__, char const *label__, int const *n__, int const *l__, double const *enu__, int const *dme__, bool const *auto_enu__, int *error_code__)
void	sirius_add_atom_type_lo_descriptor (void *const *handler__, char const *label__, int const *ilo__, int const *n__, int const *l__, double const *enu__, int const *dme__, bool const *auto_enu__, int *error_code__)
void	sirius_set_atom_type_configuration (void *const *handler__, char const *label__, int const *n__, int const *l__, int const *k__, double const *occupancy__, bool const *core__, int *error_code__)
void	sirius_generate_coulomb_potential (void *const *handler__, double *vh_el__, int *error_code__)
void	sirius_generate_xc_potential (void *const *handler__, int *error_code__)
void	sirius_get_kpoint_inter_comm (void *const *handler__, int *fcomm__, int *error_code__)
void	sirius_get_kpoint_inner_comm (void *const *handler__, int *fcomm__, int *error_code__)
void	sirius_get_fft_comm (void *const *handler__, int *fcomm__, int *error_code__)
void	sirius_get_num_gvec (void *const *handler__, int *num_gvec__, int *error_code__)
void	sirius_get_gvec_arrays (void *const *handler__, int *gvec__, double *gvec_cart__, double *gvec_len__, int *index_by_gvec__, int *error_code__)
void	sirius_get_num_fft_grid_points (void *const *handler__, int *num_fft_grid_points__, int *error_code__)
void	sirius_get_fft_index (void *const *handler__, int *fft_index__, int *error_code__)
void	sirius_get_max_num_gkvec (void *const *ks_handler__, int *max_num_gkvec__, int *error_code__)
void	sirius_get_gkvec_arrays (void *const *ks_handler__, int *ik__, int *num_gkvec__, int *gvec_index__, double *gkvec__, double *gkvec_cart__, double *gkvec_len, double *gkvec_tp__, int *error_code__)
void	sirius_get_step_function (void *const *handler__, std::complex< double > *cfunig__, double *cfunrg__, int *num_rg_points__, int *error_code__)
void	sirius_set_h_radial_integrals (void *const *handler__, int *ia__, int *lmmax__, double *val__, int *l1__, int *o1__, int *ilo1__, int *l2__, int *o2__, int *ilo2__, int *error_code__)
void	sirius_set_o_radial_integral (void *const *handler__, int *ia__, double *val__, int *l__, int *o1__, int *ilo1__, int *o2__, int *ilo2__, int *error_code__)
void	sirius_set_o1_radial_integral (void *const *handler__, int *ia__, double *val__, int *l1__, int *o1__, int *ilo1__, int *l2__, int *o2__, int *ilo2__, int *error_code__)
void	sirius_set_radial_function (void *const *handler__, int const *ia__, int const *deriv_order__, double const *f__, int const *l__, int const *o__, int const *ilo__, int *error_code__)
void	sirius_set_equivalent_atoms (void *const *handler__, int *equivalent_atoms__, int *error_code__)
void	sirius_update_atomic_potential (void *const *handler__, int *error_code__)
void	sirius_option_get_number_of_sections (int *length__, int *error_code__)
void	sirius_option_get_section_name (int elem__, char *section_name__, int section_name_length__, int *error_code__)
void	sirius_option_get_section_length (char const *section__, int *length__, int *error_code__)
void	sirius_option_get_info (char const *section__, int elem__, char *key_name__, int key_name_len__, int *type__, int *length__, int *enum_size__, char *title__, int title_len__, char *description__, int description_len__, int *error_code__)
void	sirius_option_get (char const *section__, char const *name__, int const *type__, void *data_ptr__, int const *max_length__, int const *enum_idx__, int *error_code__)
void	sirius_option_set (void *const *handler__, char const *section__, char const *name__, int const *type__, void const *data_ptr__, int const *max_length__, bool const *append__, int *error_code__)
void	sirius_dump_runtime_setup (void *const *handler__, char *filename__, int *error_code__)
void	sirius_get_fv_eigen_vectors (void *const *handler__, int const *ik__, std::complex< double > *fv_evec__, int const *ld__, int const *num_fv_states__, int *error_code__)
void	sirius_get_fv_eigen_values (void *const *handler__, int const *ik__, double *fv_eval__, int const *num_fv_states__, int *error_code__)
void	sirius_get_sv_eigen_vectors (void *const *handler__, int const *ik__, std::complex< double > *sv_evec__, int const *num_bands__, int *error_code__)
void	sirius_set_rg_values (void *const *handler__, char const *label__, int const *grid_dims__, int const *local_box_origin__, int const *local_box_size__, int const *fcomm__, double const *values__, bool const *transform_to_pw__, int *error_code__)
void	sirius_get_rg_values (void *const *handler__, char const *label__, int const *grid_dims__, int const *local_box_origin__, int const *local_box_size__, int const *fcomm__, double *values__, bool const *transform_to_rg__, int *error_code__)
void	sirius_get_total_magnetization (void *const *handler__, double *mag__, int *error_code__)
void	sirius_get_num_kpoints (void *const *handler__, int *num_kpoints__, int *error_code__)
void	sirius_get_kpoint_properties (void *const *handler__, int const *ik__, double *weight__, double *coordinates__, int *error_code__)
void	sirius_set_callback_function (void *const *handler__, char const *label__, void(*fptr__)(), int *error_code__)
void	sirius_nlcg (void *const *handler__, void *const *ks_handler__, int *error_code__)
void	sirius_nlcg_params (void *const *handler__, void *const *ks_handler__, double const *temp__, char const *smearing__, double const *kappa__, double const *tau__, double const *tol__, int const *maxiter__, int const *restart__, char const *processing_unit__, bool *converged__, int *error_code__)
void	sirius_add_hubbard_atom_pair (void *const *handler__, int *const atom_pair__, int *const translation__, int *const n__, int *const l__, const double *const coupling__, int *error_code__)
void	sirius_create_H0 (void *const *handler__, int *error_code__)
void	sirius_linear_solver (void *const *handler__, double const *vkq__, int const *num_gvec_kq_loc__, int const *gvec_kq_loc__, std::complex< double > *dpsi__, std::complex< double > *psi__, double *eigvals__, std::complex< double > *dvpsi__, int const *ld__, int const *num_spin_comp__, double const *alpha_pv__, int const *spin__, int const *nbnd_occ__, double const *tol__, int *niter__, int *error_code__)
void	sirius_generate_d_operator_matrix (void *const *handler__, int *error_code__)
void	sirius_save_state (void **handler__, const char *file_name__, int *error_code__)
void	sirius_load_state (void **handler__, const char *file_name__, int *error_code__)
void	sirius_set_density_matrix (void **handler__, int const *ia__, std::complex< double > *dm__, int const *ld__, int *error_code__)

Detailed Description

Fortran API.

Definition in file sirius_api.cpp.

Enumeration Type Documentation

option_type_t

enum class option_type_t : int

strong

Definition at line 65 of file sirius_api.cpp.

Function Documentation

get_sim_ctx()

Simulation_context & get_sim_ctx

(

void *const *

h

)

Definition at line 302 of file sirius_api.cpp.

sirius_option_set_value() [1/2]

template<typename T >

void sirius_option_set_value	(	Simulation_context &	sim_ctx__,
		std::string	section__,
		std::string	name__,
		T const *	values__,
		int const *	max_length__
	)

Definition at line 83 of file sirius_api.cpp.

sirius_option_set_value() [2/2]

void sirius_option_set_value	(	Simulation_context &	sim_ctx__,
		std::string	section__,
		std::string	name__,
		char const *	values__,
		int const *	max_length__,
		bool	append__
	)

Definition at line 111 of file sirius_api.cpp.

sirius_option_get_value() [1/2]

template<typename T >

void sirius_option_get_value	(	std::string	section__,
		std::string	name__,
		T *	default_value__,
		int const *	max_length__
	)

Definition at line 140 of file sirius_api.cpp.

sirius_option_get_value() [2/2]

void sirius_option_get_value	(	std::string	section__,
		std::string	name__,
		char *	default_value__,
		int const *	max_length__,
		int const *	enum_idx__
	)

Definition at line 173 of file sirius_api.cpp.

sirius_print_error()

static void sirius_print_error ( int  error_code__, std::string  msg__ = ""  )

inlinestatic

Definition at line 219 of file sirius_api.cpp.

sirius_exit()

static void sirius_exit ( int  error_code__, std::string  msg__ = ""  )

inlinestatic

Definition at line 248 of file sirius_api.cpp.

call_sirius()

template<typename F >

static void call_sirius ( F &&  f__, int *  error_code__  )

static

Definition at line 260 of file sirius_api.cpp.

get_value()

template<typename T >

auto get_value	(	T const *	ptr__,
		T	v0__ = T()
	)

Definition at line 296 of file sirius_api.cpp.

get_gs()

DFT_ground_state & get_gs

(

void *const *

h

)

Definition at line 311 of file sirius_api.cpp.

get_ks()

K_point_set & get_ks

(

void *const *

h

)

Definition at line 320 of file sirius_api.cpp.

idx_m_qe()

static int idx_m_qe ( int  m__ )

inlinestatic

Index of Rlm in QE in the block of lm coefficients for a given l.

Definition at line 330 of file sirius_api.cpp.

atomic_orbital_index_map_QE()

static std::vector< int > atomic_orbital_index_map_QE ( Atom_type const &  type__ )

inlinestatic

Mapping of atomic indices from SIRIUS to QE order.

Definition at line 337 of file sirius_api.cpp.

phase_Rlm_QE()

static int phase_Rlm_QE ( Atom_type const &  type__, int  xi__  )

inlinestatic

Definition at line 352 of file sirius_api.cpp.

sirius_initialize()

void sirius_initialize	(	bool const *	call_mpi_init__,
		int *	error_code__
	)

Definition at line 375 of file sirius_api.cpp.

sirius_finalize()

void sirius_finalize	(	bool const *	call_mpi_fin__,
		bool const *	call_device_reset__,
		bool const *	call_fftw_fin__,
		int *	error_code__
	)

Definition at line 409 of file sirius_api.cpp.

sirius_start_timer()

void sirius_start_timer	(	char const *	name__,
		int *	error_code__
	)

Definition at line 454 of file sirius_api.cpp.

sirius_stop_timer()

void sirius_stop_timer	(	char const *	name__,
		int *	error_code__
	)

Definition at line 475 of file sirius_api.cpp.

sirius_print_timers()

void sirius_print_timers	(	bool *	flatten__,
		int *	error_code__
	)

Definition at line 496 of file sirius_api.cpp.

sirius_serialize_timers()

void sirius_serialize_timers	(	char const *	fname__,
		int *	error_code__
	)

Definition at line 527 of file sirius_api.cpp.

sirius_context_initialized()

void sirius_context_initialized	(	void *const *	handler__,
		bool *	status__,
		int *	error_code__
	)

Definition at line 558 of file sirius_api.cpp.

sirius_create_context()

void sirius_create_context	(	int	fcomm__,
		void **	handler__,
		int *	fcomm_k__,
		int *	fcomm_band__,
		int *	error_code__
	)

Definition at line 601 of file sirius_api.cpp.

sirius_import_parameters()

void sirius_import_parameters	(	void *const *	handler__,
		char const *	str__,
		int *	error_code__
	)

Definition at line 634 of file sirius_api.cpp.

sirius_set_parameters()

void sirius_set_parameters	(	void *const *	handler__,
		int const *	lmax_apw__,
		int const *	lmax_rho__,
		int const *	lmax_pot__,
		int const *	num_fv_states__,
		int const *	num_bands__,
		int const *	num_mag_dims__,
		double const *	pw_cutoff__,
		double const *	gk_cutoff__,
		int const *	fft_grid_size__,
		int const *	auto_rmt__,
		bool const *	gamma_point__,
		bool const *	use_symmetry__,
		bool const *	so_correction__,
		char const *	valence_rel__,
		char const *	core_rel__,
		double const *	iter_solver_tol_empty__,
		char const *	iter_solver_type__,
		int const *	verbosity__,
		bool const *	hubbard_correction__,
		int const *	hubbard_correction_kind__,
		bool const *	hubbard_full_orthogonalization__,
		char const *	hubbard_orbitals__,
		int const *	sht_coverage__,
		double const *	min_occupancy__,
		char const *	smearing__,
		double const *	smearing_width__,
		double const *	spglib_tol__,
		char const *	electronic_structure_method__,
		int *	error_code__
	)

Definition at line 772 of file sirius_api.cpp.

sirius_get_parameters()

void sirius_get_parameters	(	void *const *	handler__,
		int *	lmax_apw__,
		int *	lmax_rho__,
		int *	lmax_pot__,
		int *	num_fv_states__,
		int *	num_bands__,
		int *	num_spins__,
		int *	num_mag_dims__,
		double *	pw_cutoff__,
		double *	gk_cutoff__,
		int *	fft_grid_size__,
		int *	auto_rmt__,
		bool *	gamma_point__,
		bool *	use_symmetry__,
		bool *	so_correction__,
		double *	iter_solver_tol__,
		double *	iter_solver_tol_empty__,
		int *	verbosity__,
		bool *	hubbard_correction__,
		double *	evp_work_count__,
		int *	num_loc_op_applied__,
		int *	num_sym_op__,
		char *	electronic_structure_method__,
		int *	error_code__
	)

Definition at line 991 of file sirius_api.cpp.

sirius_add_xc_functional()

void sirius_add_xc_functional	(	void *const *	handler__,
		char const *	name__,
		int *	error_code__
	)

Definition at line 1095 of file sirius_api.cpp.

sirius_set_mpi_grid_dims()

void sirius_set_mpi_grid_dims	(	void *const *	handler__,
		int const *	ndims__,
		int const *	dims__,
		int *	error_code__
	)

Definition at line 1129 of file sirius_api.cpp.

sirius_set_lattice_vectors()

void sirius_set_lattice_vectors	(	void *const *	handler__,
		double const *	a1__,
		double const *	a2__,
		double const *	a3__,
		int *	error_code__
	)

Definition at line 1169 of file sirius_api.cpp.

sirius_initialize_context()

void sirius_initialize_context	(	void *const *	handler__,
		int *	error_code__
	)

Definition at line 1197 of file sirius_api.cpp.

sirius_update_context()

void sirius_update_context	(	void *const *	handler__,
		int *	error_code__
	)

Definition at line 1224 of file sirius_api.cpp.

sirius_print_info()

void sirius_print_info	(	void *const *	handler__,
		int *	error_code__
	)

Definition at line 1251 of file sirius_api.cpp.

sirius_free_object_handler()

void sirius_free_object_handler	(	void **	handler__,
		int *	error_code__
	)

Definition at line 1278 of file sirius_api.cpp.

sirius_set_periodic_function_ptr()

void sirius_set_periodic_function_ptr	(	void *const *	handler__,
		char const *	label__,
		double *	f_mt__,
		int const *	lmmax__,
		int const *	nrmtmax__,
		int const *	num_atoms__,
		double *	f_rg__,
		int const *	size_x__,
		int const *	size_y__,
		int const *	size_z__,
		int const *	offset_z__,
		int *	error_code__
	)

Definition at line 1346 of file sirius_api.cpp.

sirius_set_periodic_function()

void sirius_set_periodic_function	(	void *const *	handler__,
		char const *	label__,
		double *	f_mt__,
		int const *	lmmax__,
		int const *	nrmtmax__,
		int const *	num_atoms__,
		double *	f_rg__,
		int const *	size_x__,
		int const *	size_y__,
		int const *	size_z__,
		int const *	offset_z__,
		int *	error_code__
	)

Definition at line 1427 of file sirius_api.cpp.

sirius_get_periodic_function()

void sirius_get_periodic_function	(	void *const *	handler__,
		char const *	label__,
		double *	f_mt__,
		int const *	lmmax__,
		int const *	nrmtmax__,
		int const *	num_atoms__,
		double *	f_rg__,
		int const *	size_x__,
		int const *	size_y__,
		int const *	size_z__,
		int const *	offset_z__,
		int *	error_code__
	)

Definition at line 1522 of file sirius_api.cpp.

sirius_create_kset()

void sirius_create_kset	(	void *const *	handler__,
		int const *	num_kpoints__,
		double *	kpoints__,
		double const *	kpoint_weights__,
		bool const *	init_kset__,
		void **	kset_handler__,
		int *	error_code__
	)

Definition at line 1598 of file sirius_api.cpp.

sirius_create_kset_from_grid()

void sirius_create_kset_from_grid	(	void *const *	handler__,
		int const *	k_grid__,
		int const *	k_shift__,
		bool const *	use_symmetry,
		void **	kset_handler__,
		int *	error_code__
	)

Definition at line 1649 of file sirius_api.cpp.

sirius_create_ground_state()

void sirius_create_ground_state	(	void *const *	ks_handler__,
		void **	gs_handler__,
		int *	error_code__
	)

Definition at line 1693 of file sirius_api.cpp.

sirius_initialize_kset()

void sirius_initialize_kset	(	void *const *	ks_handler__,
		int *	count__,
		int *	error_code__
	)

Definition at line 1724 of file sirius_api.cpp.

sirius_find_ground_state()

void sirius_find_ground_state	(	void *const *	gs_handler__,
		double const *	density_tol__,
		double const *	energy_tol__,
		double const *	iter_solver_tol__,
		bool const *	initial_guess__,
		int const *	max_niter__,
		bool const *	save_state__,
		bool *	converged__,
		int *	niter__,
		double *	rho_min__,
		int *	error_code__
	)

Definition at line 1791 of file sirius_api.cpp.

sirius_check_scf_density()

void sirius_check_scf_density	(	void *const *	gs_handler__,
		int *	error_code__
	)

Definition at line 1861 of file sirius_api.cpp.

sirius_update_ground_state()

void sirius_update_ground_state	(	void **	handler__,
		int *	error_code__
	)

Definition at line 1888 of file sirius_api.cpp.

sirius_add_atom_type()

void sirius_add_atom_type	(	void *const *	handler__,
		char const *	label__,
		char const *	fname__,
		int const *	zn__,
		char const *	symbol__,
		double const *	mass__,
		bool const *	spin_orbit__,
		int *	error_code__
	)

Definition at line 1938 of file sirius_api.cpp.

sirius_set_atom_type_radial_grid()

void sirius_set_atom_type_radial_grid	(	void *const *	handler__,
		char const *	label__,
		int const *	num_radial_points__,
		double const *	radial_points__,
		int *	error_code__
	)

Definition at line 1996 of file sirius_api.cpp.

sirius_set_atom_type_radial_grid_inf()

void sirius_set_atom_type_radial_grid_inf	(	void *const *	handler__,
		char const *	label__,
		int const *	num_radial_points__,
		double const *	radial_points__,
		int *	error_code__
	)

Definition at line 2037 of file sirius_api.cpp.

sirius_add_atom_type_radial_function()

void sirius_add_atom_type_radial_function	(	void *const *	handler__,
		char const *	atom_type__,
		char const *	label__,
		double const *	rf__,
		int const *	num_points__,
		int const *	n__,
		int const *	l__,
		int const *	idxrf1__,
		int const *	idxrf2__,
		double const *	occ__,
		int *	error_code__
	)

Definition at line 2102 of file sirius_api.cpp.

sirius_set_atom_type_hubbard()

void sirius_set_atom_type_hubbard	(	void *const *	handler__,
		char const *	label__,
		int const *	l__,
		int const *	n__,
		double const *	occ__,
		double const *	U__,
		double const *	J__,
		double const *	alpha__,
		double const *	beta__,
		double const *	J0__,
		int *	error_code__
	)

Definition at line 2219 of file sirius_api.cpp.

sirius_set_atom_type_dion()

void sirius_set_atom_type_dion	(	void *const *	handler__,
		char const *	label__,
		int const *	num_beta__,
		double *	dion__,
		int *	error_code__
	)

Definition at line 2262 of file sirius_api.cpp.

sirius_set_atom_type_paw()

void sirius_set_atom_type_paw	(	void *const *	handler__,
		char const *	label__,
		double const *	core_energy__,
		double const *	occupations__,
		int const *	num_occ__,
		int *	error_code__
	)

Definition at line 2307 of file sirius_api.cpp.

sirius_add_atom()

void sirius_add_atom	(	void *const *	handler__,
		char const *	label__,
		double const *	position__,
		double const *	vector_field__,
		int *	error_code__
	)

Definition at line 2358 of file sirius_api.cpp.

sirius_set_atom_position()

void sirius_set_atom_position	(	void *const *	handler__,
		int const *	ia__,
		double const *	position__,
		int *	error_code__
	)

Definition at line 2398 of file sirius_api.cpp.

sirius_set_pw_coeffs()

void sirius_set_pw_coeffs	(	void *const *	handler__,
		char const *	label__,
		std::complex< double > const *	pw_coeffs__,
		bool const *	transform_to_rg__,
		int const *	ngv__,
		int *	gvl__,
		int const *	comm__,
		int *	error_code__
	)

Definition at line 2448 of file sirius_api.cpp.

sirius_get_pw_coeffs()

void sirius_get_pw_coeffs	(	void *const *	handler__,
		char const *	label__,
		std::complex< double > *	pw_coeffs__,
		int const *	ngv__,
		int *	gvl__,
		int const *	comm__,
		int *	error_code__
	)

Definition at line 2571 of file sirius_api.cpp.

sirius_initialize_subspace()

void sirius_initialize_subspace	(	void *const *	gs_handler__,
		void *const *	ks_handler__,
		int *	error_code__
	)

Definition at line 2662 of file sirius_api.cpp.

sirius_find_eigen_states()

void sirius_find_eigen_states	(	void *const *	gs_handler__,
		void *const *	ks_handler__,
		bool const *	precompute_pw__,
		bool const *	precompute_rf__,
		bool const *	precompute_ri__,
		double const *	iter_solver_tol__,
		int *	error_code__
	)

Definition at line 2710 of file sirius_api.cpp.

sirius_generate_initial_density()

void sirius_generate_initial_density	(	void *const *	handler__,
		int *	error_code__
	)

Definition at line 2753 of file sirius_api.cpp.

sirius_generate_effective_potential()

void sirius_generate_effective_potential	(	void *const *	handler__,
		int *	error_code__
	)

Definition at line 2779 of file sirius_api.cpp.

sirius_generate_density()

void sirius_generate_density	(	void *const *	gs_handler__,
		bool const *	add_core__,
		bool const *	transform_to_rg__,
		bool const *	paw_only__,
		int *	error_code__
	)

Definition at line 2817 of file sirius_api.cpp.

sirius_set_band_occupancies()

void sirius_set_band_occupancies	(	void *const *	ks_handler__,
		int const *	ik__,
		int const *	ispn__,
		double const *	band_occupancies__,
		int *	error_code__
	)

Definition at line 2864 of file sirius_api.cpp.

sirius_get_band_occupancies()

void sirius_get_band_occupancies	(	void *const *	ks_handler__,
		int const *	ik__,
		int const *	ispn__,
		double *	band_occupancies__,
		int *	error_code__
	)

Definition at line 2906 of file sirius_api.cpp.

sirius_get_band_energies()

void sirius_get_band_energies	(	void *const *	ks_handler__,
		int const *	ik__,
		int const *	ispn__,
		double *	band_energies__,
		int *	error_code__
	)

Definition at line 2948 of file sirius_api.cpp.

sirius_get_energy()

void sirius_get_energy	(	void *const *	handler__,
		char const *	label__,
		double *	energy__,
		int *	error_code__
	)

Definition at line 2986 of file sirius_api.cpp.

sirius_get_forces()

void sirius_get_forces	(	void *const *	handler__,
		char const *	label__,
		double *	forces__,
		int *	error_code__
	)

Definition at line 3052 of file sirius_api.cpp.

sirius_get_stress_tensor()

void sirius_get_stress_tensor	(	void *const *	handler__,
		char const *	label__,
		double *	stress_tensor__,
		int *	error_code__
	)

Definition at line 3109 of file sirius_api.cpp.

sirius_get_num_beta_projectors()

void sirius_get_num_beta_projectors	(	void *const *	handler__,
		char const *	label__,
		int *	num_bp__,
		int *	error_code__
	)

Definition at line 3168 of file sirius_api.cpp.

sirius_get_wave_functions()

void sirius_get_wave_functions	(	void *const *	ks_handler__,
		double const *	vkl__,
		int const *	spin__,
		int const *	num_gvec_loc__,
		int const *	gvec_loc__,
		std::complex< double > *	evec__,
		int const *	ld__,
		int const *	num_spin_comp__,
		int *	error_code__
	)

• G vector of host code *‍/

Definition at line 3225 of file sirius_api.cpp.

sirius_add_atom_type_aw_descriptor()

void sirius_add_atom_type_aw_descriptor	(	void *const *	handler__,
		char const *	label__,
		int const *	n__,
		int const *	l__,
		double const *	enu__,
		int const *	dme__,
		bool const *	auto_enu__,
		int *	error_code__
	)

Definition at line 3441 of file sirius_api.cpp.

sirius_add_atom_type_lo_descriptor()

void sirius_add_atom_type_lo_descriptor	(	void *const *	handler__,
		char const *	label__,
		int const *	ilo__,
		int const *	n__,
		int const *	l__,
		double const *	enu__,
		int const *	dme__,
		bool const *	auto_enu__,
		int *	error_code__
	)

Definition at line 3497 of file sirius_api.cpp.

sirius_set_atom_type_configuration()

void sirius_set_atom_type_configuration	(	void *const *	handler__,
		char const *	label__,
		int const *	n__,
		int const *	l__,
		int const *	k__,
		double const *	occupancy__,
		bool const *	core__,
		int *	error_code__
	)

Definition at line 3550 of file sirius_api.cpp.

sirius_generate_coulomb_potential()

void sirius_generate_coulomb_potential	(	void *const *	handler__,
		double *	vh_el__,
		int *	error_code__
	)

Definition at line 3582 of file sirius_api.cpp.

sirius_generate_xc_potential()

void sirius_generate_xc_potential	(	void *const *	handler__,
		int *	error_code__
	)

Definition at line 3616 of file sirius_api.cpp.

sirius_get_kpoint_inter_comm()

void sirius_get_kpoint_inter_comm	(	void *const *	handler__,
		int *	fcomm__,
		int *	error_code__
	)

Definition at line 3646 of file sirius_api.cpp.

sirius_get_kpoint_inner_comm()

void sirius_get_kpoint_inner_comm	(	void *const *	handler__,
		int *	fcomm__,
		int *	error_code__
	)

Definition at line 3676 of file sirius_api.cpp.

sirius_get_fft_comm()

void sirius_get_fft_comm	(	void *const *	handler__,
		int *	fcomm__,
		int *	error_code__
	)

Definition at line 3706 of file sirius_api.cpp.

sirius_get_num_gvec()

void sirius_get_num_gvec	(	void *const *	handler__,
		int *	num_gvec__,
		int *	error_code__
	)

Definition at line 3736 of file sirius_api.cpp.

sirius_get_gvec_arrays()

void sirius_get_gvec_arrays	(	void *const *	handler__,
		int *	gvec__,
		double *	gvec_cart__,
		double *	gvec_len__,
		int *	index_by_gvec__,
		int *	error_code__
	)

Definition at line 3778 of file sirius_api.cpp.

sirius_get_num_fft_grid_points()

void sirius_get_num_fft_grid_points	(	void *const *	handler__,
		int *	num_fft_grid_points__,
		int *	error_code__
	)

Definition at line 3847 of file sirius_api.cpp.

sirius_get_fft_index()

void sirius_get_fft_index	(	void *const *	handler__,
		int *	fft_index__,
		int *	error_code__
	)

Definition at line 3877 of file sirius_api.cpp.

sirius_get_max_num_gkvec()

void sirius_get_max_num_gkvec	(	void *const *	ks_handler__,
		int *	max_num_gkvec__,
		int *	error_code__
	)

Definition at line 3910 of file sirius_api.cpp.

sirius_get_gkvec_arrays()

void sirius_get_gkvec_arrays	(	void *const *	ks_handler__,
		int *	ik__,
		int *	num_gkvec__,
		int *	gvec_index__,
		double *	gkvec__,
		double *	gkvec_cart__,
		double *	gkvec_len,
		double *	gkvec_tp__,
		int *	error_code__
	)

Definition at line 3964 of file sirius_api.cpp.

sirius_get_step_function()

void sirius_get_step_function	(	void *const *	handler__,
		std::complex< double > *	cfunig__,
		double *	cfunrg__,
		int *	num_rg_points__,
		int *	error_code__
	)

Definition at line 4038 of file sirius_api.cpp.

sirius_set_h_radial_integrals()

void sirius_set_h_radial_integrals	(	void *const *	handler__,
		int *	ia__,
		int *	lmmax__,
		double *	val__,
		int *	l1__,
		int *	o1__,
		int *	ilo1__,
		int *	l2__,
		int *	o2__,
		int *	ilo2__,
		int *	error_code__
	)

Definition at line 4123 of file sirius_api.cpp.

sirius_set_o_radial_integral()

void sirius_set_o_radial_integral	(	void *const *	handler__,
		int *	ia__,
		double *	val__,
		int *	l__,
		int *	o1__,
		int *	ilo1__,
		int *	o2__,
		int *	ilo2__,
		int *	error_code__
	)

Definition at line 4203 of file sirius_api.cpp.

sirius_set_o1_radial_integral()

void sirius_set_o1_radial_integral	(	void *const *	handler__,
		int *	ia__,
		double *	val__,
		int *	l1__,
		int *	o1__,
		int *	ilo1__,
		int *	l2__,
		int *	o2__,
		int *	ilo2__,
		int *	error_code__
	)

Definition at line 4286 of file sirius_api.cpp.

sirius_set_radial_function()

void sirius_set_radial_function	(	void *const *	handler__,
		int const *	ia__,
		int const *	deriv_order__,
		double const *	f__,
		int const *	l__,
		int const *	o__,
		int const *	ilo__,
		int *	error_code__
	)

Definition at line 4359 of file sirius_api.cpp.

sirius_set_equivalent_atoms()

void sirius_set_equivalent_atoms	(	void *const *	handler__,
		int *	equivalent_atoms__,
		int *	error_code__
	)

Definition at line 4423 of file sirius_api.cpp.

sirius_update_atomic_potential()

void sirius_update_atomic_potential	(	void *const *	handler__,
		int *	error_code__
	)

Definition at line 4449 of file sirius_api.cpp.

sirius_option_get_number_of_sections()

void sirius_option_get_number_of_sections	(	int *	length__,
		int *	error_code__
	)

Definition at line 4475 of file sirius_api.cpp.

sirius_option_get_section_name()

void sirius_option_get_section_name	(	int	elem__,
		char *	section_name__,
		int	section_name_length__,
		int *	error_code__
	)

Definition at line 4508 of file sirius_api.cpp.

sirius_option_get_section_length()

void sirius_option_get_section_length	(	char const *	section__,
		int *	length__,
		int *	error_code__
	)

Definition at line 4551 of file sirius_api.cpp.

sirius_option_get_info()

void sirius_option_get_info	(	char const *	section__,
		int	elem__,
		char *	key_name__,
		int	key_name_len__,
		int *	type__,
		int *	length__,
		int *	enum_size__,
		char *	title__,
		int	title_len__,
		char *	description__,
		int	description_len__,
		int *	error_code__
	)

Definition at line 4619 of file sirius_api.cpp.

sirius_option_get()

void sirius_option_get	(	char const *	section__,
		char const *	name__,
		int const *	type__,
		void *	data_ptr__,
		int const *	max_length__,
		int const *	enum_idx__,
		int *	error_code__
	)

Definition at line 4735 of file sirius_api.cpp.

sirius_option_set()

void sirius_option_set	(	void *const *	handler__,
		char const *	section__,
		char const *	name__,
		int const *	type__,
		void const *	data_ptr__,
		int const *	max_length__,
		bool const *	append__,
		int *	error_code__
	)

Definition at line 4813 of file sirius_api.cpp.

sirius_dump_runtime_setup()

void sirius_dump_runtime_setup	(	void *const *	handler__,
		char *	filename__,
		int *	error_code__
	)

Definition at line 4871 of file sirius_api.cpp.

sirius_get_fv_eigen_vectors()

void sirius_get_fv_eigen_vectors	(	void *const *	handler__,
		int const *	ik__,
		std::complex< double > *	fv_evec__,
		int const *	ld__,
		int const *	num_fv_states__,
		int *	error_code__
	)

Definition at line 4915 of file sirius_api.cpp.

sirius_get_fv_eigen_values()

void sirius_get_fv_eigen_values	(	void *const *	handler__,
		int const *	ik__,
		double *	fv_eval__,
		int const *	num_fv_states__,
		int *	error_code__
	)

Definition at line 4956 of file sirius_api.cpp.

sirius_get_sv_eigen_vectors()

void sirius_get_sv_eigen_vectors	(	void *const *	handler__,
		int const *	ik__,
		std::complex< double > *	sv_evec__,
		int const *	num_bands__,
		int *	error_code__
	)

Definition at line 5001 of file sirius_api.cpp.

sirius_set_rg_values()

void sirius_set_rg_values	(	void *const *	handler__,
		char const *	label__,
		int const *	grid_dims__,
		int const *	local_box_origin__,
		int const *	local_box_size__,
		int const *	fcomm__,
		double const *	values__,
		bool const *	transform_to_pw__,
		int *	error_code__
	)

Definition at line 5058 of file sirius_api.cpp.

sirius_get_rg_values()

void sirius_get_rg_values	(	void *const *	handler__,
		char const *	label__,
		int const *	grid_dims__,
		int const *	local_box_origin__,
		int const *	local_box_size__,
		int const *	fcomm__,
		double *	values__,
		bool const *	transform_to_rg__,
		int *	error_code__
	)

Definition at line 5191 of file sirius_api.cpp.

sirius_get_total_magnetization()

void sirius_get_total_magnetization	(	void *const *	handler__,
		double *	mag__,
		int *	error_code__
	)

Definition at line 5299 of file sirius_api.cpp.

sirius_get_num_kpoints()

void sirius_get_num_kpoints	(	void *const *	handler__,
		int *	num_kpoints__,
		int *	error_code__
	)

Definition at line 5342 of file sirius_api.cpp.

sirius_get_kpoint_properties()

void sirius_get_kpoint_properties	(	void *const *	handler__,
		int const *	ik__,
		double *	weight__,
		double *	coordinates__,
		int *	error_code__
	)

Definition at line 5380 of file sirius_api.cpp.

sirius_set_callback_function()

void sirius_set_callback_function	(	void *const *	handler__,
		char const *	label__,
		void(*)()	fptr__,
		int *	error_code__
	)

Definition at line 5422 of file sirius_api.cpp.

sirius_nlcg()

void sirius_nlcg	(	void *const *	handler__,
		void *const *	ks_handler__,
		int *	error_code__
	)

Definition at line 5483 of file sirius_api.cpp.

sirius_nlcg_params()

void sirius_nlcg_params	(	void *const *	handler__,
		void *const *	ks_handler__,
		double const *	temp__,
		char const *	smearing__,
		double const *	kappa__,
		double const *	tau__,
		double const *	tol__,
		int const *	maxiter__,
		int const *	restart__,
		char const *	processing_unit__,
		bool *	converged__,
		int *	error_code__
	)

Definition at line 5598 of file sirius_api.cpp.

sirius_add_hubbard_atom_pair()

void sirius_add_hubbard_atom_pair	(	void *const *	handler__,
		int *const	atom_pair__,
		int *const	translation__,
		int *const	n__,
		int *const	l__,
		const double *const	coupling__,
		int *	error_code__
	)

Definition at line 5716 of file sirius_api.cpp.

sirius_create_H0()

void sirius_create_H0	(	void *const *	handler__,
		int *	error_code__
	)

Definition at line 5786 of file sirius_api.cpp.

sirius_linear_solver()

void sirius_linear_solver	(	void *const *	handler__,
		double const *	vkq__,
		int const *	num_gvec_kq_loc__,
		int const *	gvec_kq_loc__,
		std::complex< double > *	dpsi__,
		std::complex< double > *	psi__,
		double *	eigvals__,
		std::complex< double > *	dvpsi__,
		int const *	ld__,
		int const *	num_spin_comp__,
		double const *	alpha_pv__,
		int const *	spin__,
		int const *	nbnd_occ__,
		double const *	tol__,
		int *	niter__,
		int *	error_code__
	)

Definition at line 5866 of file sirius_api.cpp.

sirius_generate_d_operator_matrix()

void sirius_generate_d_operator_matrix	(	void *const *	handler__,
		int *	error_code__
	)

Definition at line 6051 of file sirius_api.cpp.

sirius_save_state()

void sirius_save_state	(	void **	handler__,
		const char *	file_name__,
		int *	error_code__
	)

Definition at line 6080 of file sirius_api.cpp.

sirius_load_state()

void sirius_load_state	(	void **	handler__,
		const char *	file_name__,
		int *	error_code__
	)

Definition at line 6113 of file sirius_api.cpp.

sirius_set_density_matrix()

void sirius_set_density_matrix	(	void **	handler__,
		int const *	ia__,
		std::complex< double > *	dm__,
		int const *	ld__,
		int *	error_code__
	)

Definition at line 6153 of file sirius_api.cpp.