librpa_input.h File Reference

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librpa_input.h File Reference

Input data APIs for LibRPA. More...

#include <stddef.h>
#include "librpa_enums.h"
#include "librpa_handler.h"

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Functions
void	librpa_set_scf_dimension (LibrpaHandler *h, int nspins, int nkpts, int nstates, int nbasis, int nspinor=1)
	Set meanfield wavefunction dimension.
void	librpa_set_wg_ekb_efermi (LibrpaHandler *h, int nspins, int nkpts, int nstates, const double *wg, const double *ekb, double efermi)
	Set occupation numbers, eigenvalues, and Fermi level of meanfield input.
void	librpa_set_wfc (LibrpaHandler *h, int ispin, int ik, int nstates_local, int nbasis_local, const double *wfc_real, const double *wfc_imag)
	Set wavefunction coefficients (real/imag separate arrays).
void	librpa_set_wfc_spinor (LibrpaHandler *h, int ik, int nstates_local, int nbasis_local, const double *wfc_up_real, const double *wfc_up_imag, const double *wfc_dn_real, const double *wfc_dn_imag)
	Set wavefunction coefficients of spinor format (real/imag separate arrays).
void	librpa_set_wfc_packed (LibrpaHandler *h, int ispin, int ik, int nstates_local, int nbasis_local, const double *wfc_ri)
	Set wavefunction coefficients (packed complex array).
void	librpa_set_wfc_spinor_packed (LibrpaHandler *h, int ik, int nstates_local, int nbasis_local, const double *wfc_up_ri, const double *wfc_dn_ri)
	Set wavefunction coefficients (packed complex array).
void	librpa_set_ao_basis_wfc (LibrpaHandler *h, int natoms, const size_t *nbs_wfc)
	Set atomic orbital basis size for wavefunctions.
void	librpa_set_ao_basis_aux (LibrpaHandler *h, int natoms, const size_t *nbs_aux)
	Set auxiliary atomic orbital basis size.
void	librpa_set_latvec_and_G (LibrpaHandler *h, const double lat_mat[9], const double G_mat[9])
	Set direct and reciprocal lattice vectors.
void	librpa_set_atoms (LibrpaHandler *h, int natoms, const int *types, const double *posi_cart)
	Set atom types and Cartesian coordinates.
void	librpa_set_kgrids_kvec (LibrpaHandler *h, int nk1, int nk2, int nk3, const double *kvecs)
	Set k-point grid vectors.
void	librpa_set_ibz_mapping (LibrpaHandler *h, int nkpts, const int *map_ibzk)
	Set the mapping from full k-point list to the irreducible sector.
void	librpa_set_lri_coeff (LibrpaHandler *h, LibrpaParallelRouting routing, int I, int J, int nbasis_i, int nbasis_j, int naux_mu, const int R[3], const double *Cs_in)
	Set local RI coefficients.
void	librpa_set_aux_bare_coulomb_k_atom_pair (LibrpaHandler *h, int ik, int I, int J, int naux_mu, int naux_nu, const double *Vq_real_in, const double *Vq_imag_in, double vq_threshold)
	Set bare Coulomb matrix elements (atom-pair format).
void	librpa_set_aux_cut_coulomb_k_atom_pair (LibrpaHandler *h, int ik, int I, int J, int naux_mu, int naux_nu, const double *Vq_real_in, const double *Vq_imag_in, double vq_threshold)
	Set truncated Coulomb matrix elements (atom-pair format).
void	librpa_set_aux_bare_coulomb_k_2d_block (LibrpaHandler *h, int ik, int mu_begin, int mu_end, int nu_begin, int nu_end, const double *Vq_real_in, const double *Vq_imag_in)
	Set bare Coulomb matrix elements (2D block format).
void	librpa_set_aux_cut_coulomb_k_2d_block (LibrpaHandler *h, int ik, int mu_begin, int mu_end, int nu_begin, int nu_end, const double *Vq_real_in, const double *Vq_imag_in)
	Set truncated Coulomb matrix elements (2D block format).
void	librpa_set_dielect_func_imagfreq (LibrpaHandler *h, int nfreq, const double *omegas_imag, const double *dielect_func)
	Set dielectric function on imaginary frequency axis.
void	librpa_set_band_kvec (LibrpaHandler *h, int n_kpts_band, const double *kfrac_band)
	Set k-points for band structure calculations.
void	librpa_set_band_occ_eigval (LibrpaHandler *h, int n_spins, int n_kpts_band, int n_states, const double *occ, const double *eig)
	Set occupation numbers and eigenvalues for band k-points.
void	librpa_set_wfc_band (LibrpaHandler *h, int ispin, int ik_band, int nstates_local, int nbasis_local, const double *wfc_real, const double *wfc_imag)
	Set wavefunction for band k-point (separate real/imag).
void	librpa_set_wfc_band_spinor (LibrpaHandler *h, int ik_band, int nstates_local, int nbasis_local, const double *wfc_up_real, const double *wfc_up_imag, const double *wfc_dn_real, const double *wfc_dn_imag)
	Set wavefunction for band k-point (spinor format, separate real/imag).
void	librpa_set_wfc_band_packed (LibrpaHandler *h, int ispin, int ik_band, int nstates_local, int nbasis_local, const double *wfc_ri)
	Set wavefunction for band k-point (packed complex).
void	librpa_set_wfc_band_spinor_packed (LibrpaHandler *h, int ik_band, int nstates_local, int nbasis_local, const double *wfc_up_ri, const double *wfc_dn_ri)
	Set wavefunction for band k-point (packed complex).
void	librpa_reset_band_data (LibrpaHandler *h)
	Reset band structure input data.

Detailed Description

Input data APIs for LibRPA.

Function Documentation

◆ librpa_reset_band_data()

void librpa_reset_band_data

(

LibrpaHandler *

h

)

Reset band structure input data.

Parameters

[in]

h

Handler.

◆ librpa_set_ao_basis_aux()

void librpa_set_ao_basis_aux	(	LibrpaHandler *	h,
		int	natoms,
		const size_t *	nbs_aux )

Set auxiliary atomic orbital basis size.

Parameters

[in]	h	Handler.
[in]	natoms	Number of atoms.
[in]	nbs_aux	Number of auxiliary basis functions per atom.

◆ librpa_set_ao_basis_wfc()

void librpa_set_ao_basis_wfc	(	LibrpaHandler *	h,
		int	natoms,
		const size_t *	nbs_wfc )

Set atomic orbital basis size for wavefunctions.

Parameters

[in]	h	Handler.
[in]	natoms	Number of atoms.
[in]	nbs_wfc	Number of basis functions per atom.

◆ librpa_set_atoms()

void librpa_set_atoms	(	LibrpaHandler *	h,
		int	natoms,
		const int *	types,
		const double *	posi_cart )

Set atom types and Cartesian coordinates.

Parameters

[in]	h	Handler.
[in]	natoms	Number of atoms.
[in]	types	Atom types (species indices, 0-based).
[in]	posi_cart	Cartesian coordinates (3*natoms, in Bohr).

◆ librpa_set_aux_bare_coulomb_k_2d_block()

void librpa_set_aux_bare_coulomb_k_2d_block	(	LibrpaHandler *	h,
		int	ik,
		int	mu_begin,
		int	mu_end,
		int	nu_begin,
		int	nu_end,
		const double *	Vq_real_in,
		const double *	Vq_imag_in )

Set bare Coulomb matrix elements (2D block format).

Parameters

[in]	h	Handler.
[in]	ik	K-point index.
[in]	mu_begin	Starting index for mu.
[in]	mu_end	Ending index for mu.
[in]	nu_begin	Starting index for nu.
[in]	nu_end	Ending index for nu.
[in]	Vq_real_in	Real part of Coulomb matrix.
[in]	Vq_imag_in	Imaginary part of Coulomb matrix.

◆ librpa_set_aux_bare_coulomb_k_atom_pair()

void librpa_set_aux_bare_coulomb_k_atom_pair	(	LibrpaHandler *	h,
		int	ik,
		int	I,
		int	J,
		int	naux_mu,
		int	naux_nu,
		const double *	Vq_real_in,
		const double *	Vq_imag_in,
		double	vq_threshold )

Set bare Coulomb matrix elements (atom-pair format).

Parameters

[in]	h	Handler.
[in]	ik	K-point index.
[in]	I	Atom I index.
[in]	J	Atom J index.
[in]	naux_mu	Number of auxiliary functions for mu.
[in]	naux_nu	Number of auxiliary functions for nu.
[in]	Vq_real_in	Real part of Coulomb matrix.
[in]	Vq_imag_in	Imaginary part of Coulomb matrix.
[in]	vq_threshold	Threshold for screening.

◆ librpa_set_aux_cut_coulomb_k_2d_block()

void librpa_set_aux_cut_coulomb_k_2d_block	(	LibrpaHandler *	h,
		int	ik,
		int	mu_begin,
		int	mu_end,
		int	nu_begin,
		int	nu_end,
		const double *	Vq_real_in,
		const double *	Vq_imag_in )

Set truncated Coulomb matrix elements (2D block format).

Parameters

[in]	h	Handler.
[in]	ik	K-point index.
[in]	mu_begin	Starting index for mu.
[in]	mu_end	Ending index for mu.
[in]	nu_begin	Starting index for nu.
[in]	nu_end	Ending index for nu.
[in]	Vq_real_in	Real part of Coulomb matrix.
[in]	Vq_imag_in	Imaginary part of Coulomb matrix.

◆ librpa_set_aux_cut_coulomb_k_atom_pair()

void librpa_set_aux_cut_coulomb_k_atom_pair	(	LibrpaHandler *	h,
		int	ik,
		int	I,
		int	J,
		int	naux_mu,
		int	naux_nu,
		const double *	Vq_real_in,
		const double *	Vq_imag_in,
		double	vq_threshold )

Set truncated Coulomb matrix elements (atom-pair format).

Parameters

[in]	h	Handler.
[in]	ik	K-point index.
[in]	I	Atom I index.
[in]	J	Atom J index.
[in]	naux_mu	Number of auxiliary functions for mu.
[in]	naux_nu	Number of auxiliary functions for nu.
[in]	Vq_real_in	Real part of Coulomb matrix.
[in]	Vq_imag_in	Imaginary part of Coulomb matrix.
[in]	vq_threshold	Threshold for screening.

◆ librpa_set_band_kvec()

void librpa_set_band_kvec	(	LibrpaHandler *	h,
		int	n_kpts_band,
		const double *	kfrac_band )

Set k-points for band structure calculations.

Parameters

[in]	h	Handler.
[in]	n_kpts_band	Number of band k-points.
[in]	kfrac_band	Band k-point coordinates (fractional).

◆ librpa_set_band_occ_eigval()

void librpa_set_band_occ_eigval	(	LibrpaHandler *	h,
		int	n_spins,
		int	n_kpts_band,
		int	n_states,
		const double *	occ,
		const double *	eig )

Set occupation numbers and eigenvalues for band k-points.

Parameters

[in]	h	Handler.
[in]	n_spins	Number of spin channels.
[in]	n_kpts_band	Number of band k-points.
[in]	n_states	Number of states.
[in]	occ	Occupation numbers.
[in]	eig	Eigenvalues.

◆ librpa_set_dielect_func_imagfreq()

void librpa_set_dielect_func_imagfreq	(	LibrpaHandler *	h,
		int	nfreq,
		const double *	omegas_imag,
		const double *	dielect_func )

Set dielectric function on imaginary frequency axis.

Parameters

[in]	h	Handler.
[in]	nfreq	Number of frequency points.
[in]	omegas_imag	Imaginary frequency values.
[in]	dielect_func	Dielectric function values.

◆ librpa_set_ibz_mapping()

void librpa_set_ibz_mapping	(	LibrpaHandler *	h,
		int	nkpts,
		const int *	map_ibzk )

Set the mapping from full k-point list to the irreducible sector.

Parameters

[in]	h	Handler.
[in]	nkpts	Number of k-points in the full Brillouin zone.
[in]	map_ibzk	Mapping to the k-point in the irreducible sector (0-based).

Example: four-k-point case where the first two and last points are in the irreducible sector, and the third point is mapped to the second, then map_ibzk should be (0, 1, 1, 3).

◆ librpa_set_kgrids_kvec()

void librpa_set_kgrids_kvec	(	LibrpaHandler *	h,
		int	nk1,
		int	nk2,
		int	nk3,
		const double *	kvecs )

Set k-point grid vectors.

Parameters

[in]	h	Handler.
[in]	nk1	Number of k-points along direction 1.
[in]	nk2	Number of k-points along direction 2.
[in]	nk3	Number of k-points along direction 3.
[in]	kvecs	K-point vectors (nk1*nk2*nk3, Cartesian coordinates, in Bohr^-1).

◆ librpa_set_latvec_and_G()

void librpa_set_latvec_and_G	(	LibrpaHandler *	h,
		const double	lat_mat[9],
		const double	G_mat[9] )

Set direct and reciprocal lattice vectors.

Parameters

[in]	h	Handler.
[in]	lat_mat	Lattice vectors (3x3, column-major, in Bohr).
[in]	G_mat	Reciprocal lattice vectors (3x3, column-major, in Bohr^-1).

◆ librpa_set_lri_coeff()

void librpa_set_lri_coeff	(	LibrpaHandler *	h,
		LibrpaParallelRouting	routing,
		int	I,
		int	J,
		int	nbasis_i,
		int	nbasis_j,
		int	naux_mu,
		const int	R[3],
		const double *	Cs_in )

Set local RI coefficients.

Parameters

[in]	h	Handler.
[in]	routing	Parallel routing strategy.
[in]	I	Atom I index (0-based).
[in]	J	Atom J index (0-based).
[in]	nbasis_i	Number of basis functions on atom I.
[in]	nbasis_j	Number of basis functions on atom J.
[in]	naux_mu	Number of auxiliary functions for mu index.
[in]	R	Lattice vector [R1, R2, R3].
[in]	Cs_in	RI triple coefficients.

◆ librpa_set_scf_dimension()

void librpa_set_scf_dimension	(	LibrpaHandler *	h,
		int	nspins,
		int	nkpts,
		int	nstates,
		int	nbasis,
		int	nspinor = 1 )

Set meanfield wavefunction dimension.

Parameters

[in]	h	Handler.
[in]	nspins	Number of spin channels.
[in]	nkpts	Number of k-points.
[in]	nstates	Number of electronic states.
[in]	nbasis	Number of atomic basis functions.
[in]	nspinor	Number of spin components per wavefunction

◆ librpa_set_wfc()

void librpa_set_wfc	(	LibrpaHandler *	h,
		int	ispin,
		int	ik,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_real,
		const double *	wfc_imag )

Set wavefunction coefficients (real/imag separate arrays).

Parameters

[in]	h	Handler.
[in]	ispin	Spin index (0-based).
[in]	ik	K-point index (0-based).
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_real	Real part of wavefunction coefficients.
[in]	wfc_imag	Imaginary part of wavefunction coefficients.

◆ librpa_set_wfc_band()

void librpa_set_wfc_band	(	LibrpaHandler *	h,
		int	ispin,
		int	ik_band,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_real,
		const double *	wfc_imag )

Set wavefunction for band k-point (separate real/imag).

Parameters

[in]	h	Handler.
[in]	ispin	Spin index.
[in]	ik_band	Band k-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_real	Real part of wavefunction.
[in]	wfc_imag	Imaginary part of wavefunction.

◆ librpa_set_wfc_band_packed()

void librpa_set_wfc_band_packed	(	LibrpaHandler *	h,
		int	ispin,
		int	ik_band,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_ri )

Set wavefunction for band k-point (packed complex).

Parameters

[in]	h	Handler.
[in]	ispin	Spin index.
[in]	ik_band	Band k-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of atomic basis functions.
[in]	wfc_ri	Complex wavefunction (packed).

◆ librpa_set_wfc_band_spinor()

void librpa_set_wfc_band_spinor	(	LibrpaHandler *	h,
		int	ik_band,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_up_real,
		const double *	wfc_up_imag,
		const double *	wfc_dn_real,
		const double *	wfc_dn_imag )

Set wavefunction for band k-point (spinor format, separate real/imag).

Parameters

[in]	h	Handler.
[in]	ik_band	Band k-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of atomic basis functions.
[in]	wfc_up_real	Real part of wavefunction coefficients (spin-up component).
[in]	wfc_up_imag	Imaginary part of wavefunction coefficients (spin-up component).
[in]	wfc_dn_real	Real part of wavefunction coefficients (spin-down component).
[in]	wfc_dn_imag	Imaginary part of wavefunction coefficients (spin-down component).

◆ librpa_set_wfc_band_spinor_packed()

void librpa_set_wfc_band_spinor_packed	(	LibrpaHandler *	h,
		int	ik_band,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_up_ri,
		const double *	wfc_dn_ri )

Set wavefunction for band k-point (packed complex).

Parameters

[in]	h	Handler.
[in]	ik_band	Band k-point index.
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_up_ri	Complex wavefunction of spin-up component (packed).
[in]	wfc_dn_ri	Complex wavefunction of spin-down component (packed).

◆ librpa_set_wfc_packed()

void librpa_set_wfc_packed	(	LibrpaHandler *	h,
		int	ispin,
		int	ik,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_ri )

Set wavefunction coefficients (packed complex array).

Parameters

[in]	h	Handler.
[in]	ispin	Spin index (0-based).
[in]	ik	K-point index (0-based).
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_ri	Complex wavefunction coefficients (packed).

◆ librpa_set_wfc_spinor()

void librpa_set_wfc_spinor	(	LibrpaHandler *	h,
		int	ik,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_up_real,
		const double *	wfc_up_imag,
		const double *	wfc_dn_real,
		const double *	wfc_dn_imag )

Set wavefunction coefficients of spinor format (real/imag separate arrays).

Parameters

[in]	h	Handler.
[in]	ik	K-point index (0-based).
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_up_real	Real part of wavefunction coefficients (spin-up component).
[in]	wfc_up_imag	Imaginary part of wavefunction coefficients (spin-up component).
[in]	wfc_dn_real	Real part of wavefunction coefficients (spin-down component).
[in]	wfc_dn_imag	Imaginary part of wavefunction coefficients (spin-down component).

◆ librpa_set_wfc_spinor_packed()

void librpa_set_wfc_spinor_packed	(	LibrpaHandler *	h,
		int	ik,
		int	nstates_local,
		int	nbasis_local,
		const double *	wfc_up_ri,
		const double *	wfc_dn_ri )

Set wavefunction coefficients (packed complex array).

Parameters

[in]	h	Handler.
[in]	ik	K-point index (0-based).
[in]	nstates_local	Local number of states.
[in]	nbasis_local	Local number of basis functions.
[in]	wfc_up_ri	Complex wavefunction coefficients of spin-up component (packed).
[in]	wfc_dn_ri	Complex wavefunction coefficients of spin-down component (packed).

◆ librpa_set_wg_ekb_efermi()

void librpa_set_wg_ekb_efermi	(	LibrpaHandler *	h,
		int	nspins,
		int	nkpts,
		int	nstates,
		const double *	wg,
		const double *	ekb,
		double	efermi )

Set occupation numbers, eigenvalues, and Fermi level of meanfield input.

Parameters

[in]	h	Handler.
[in]	nspins	Number of spin channels.
[in]	nkpts	Number of k-points.
[in]	nstates	Number of electronic states.
[in]	wg	Occupation numbers (size: nspins * nkpts * nstates).
[in]	ekb	Eigenvalues (size: same as wg).
[in]	efermi	Fermi level.

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