librpa_input.h Source File

LibRPA

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librpa_input.h

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1#pragma once

6

7#include <stddef.h>

8#include "librpa_enums.h"

9#include "librpa_handler.h"

10

11// C APIs

12#ifdef __cplusplus

13extern "C" {

14#endif

15

25void librpa_set_scf_dimension(LibrpaHandler* h, int nspins, int nkpts, int nstates, int nbasis, int nspinor = 1);

26

37void librpa_set_wg_ekb_efermi(LibrpaHandler* h, int nspins, int nkpts, int nstates,

38 const double* wg, const double* ekb, double efermi);

39

50void librpa_set_wfc(LibrpaHandler* h, int ispin, int ik, int nstates_local, int nbasis_local,

51 const double* wfc_real, const double* wfc_imag);

52

64void librpa_set_wfc_spinor(LibrpaHandler* h, int ik, int nstates_local, int nbasis_local,

65 const double* wfc_up_real, const double* wfc_up_imag,

66 const double* wfc_dn_real, const double* wfc_dn_imag);

67

77void librpa_set_wfc_packed(LibrpaHandler* h, int ispin, int ik, int nstates_local, int nbasis_local,

78 const double* wfc_ri);

79

89void librpa_set_wfc_spinor_packed(LibrpaHandler* h, int ik, int nstates_local,

90 int nbasis_local, const double* wfc_up_ri,

91 const double* wfc_dn_ri);

92

99void librpa_set_ao_basis_wfc(LibrpaHandler* h, int natoms, const size_t* nbs_wfc);

100

107void librpa_set_ao_basis_aux(LibrpaHandler* h, int natoms, const size_t* nbs_aux);

108

115void librpa_set_latvec_and_G(LibrpaHandler* h, const double lat_mat[9], const double G_mat[9]);

116

124void librpa_set_atoms(LibrpaHandler* h, int natoms, const int* types, const double* posi_cart);

125

135void librpa_set_kgrids_kvec(LibrpaHandler* h, int nk1, int nk2, int nk3, const double* kvecs);

136

147void librpa_set_ibz_mapping(LibrpaHandler* h, int nkpts, const int* map_ibzk);

148

162void librpa_set_lri_coeff(LibrpaHandler* h, LibrpaParallelRouting routing, int I, int J,

163 int nbasis_i, int nbasis_j, int naux_mu, const int R[3],

164 const double* Cs_in);

165

179void librpa_set_aux_bare_coulomb_k_atom_pair(LibrpaHandler* h, int ik, int I, int J, int naux_mu,

180 int naux_nu, const double* Vq_real_in,

181 const double* Vq_imag_in, double vq_threshold);

182

196void librpa_set_aux_cut_coulomb_k_atom_pair(LibrpaHandler* h, int ik, int I, int J, int naux_mu,

197 int naux_nu, const double* Vq_real_in,

198 const double* Vq_imag_in, double vq_threshold);

199

212void librpa_set_aux_bare_coulomb_k_2d_block(LibrpaHandler* h, int ik, int mu_begin, int mu_end,

213 int nu_begin, int nu_end, const double* Vq_real_in,

214 const double* Vq_imag_in);

215

228void librpa_set_aux_cut_coulomb_k_2d_block(LibrpaHandler* h, int ik, int mu_begin, int mu_end,

229 int nu_begin, int nu_end, const double* Vq_real_in,

230 const double* Vq_imag_in);

231

240void librpa_set_dielect_func_imagfreq(LibrpaHandler* h, int nfreq, const double* omegas_imag,

241 const double* dielect_func);

242

250void librpa_set_band_kvec(LibrpaHandler* h, int n_kpts_band, const double* kfrac_band);

251

262void librpa_set_band_occ_eigval(LibrpaHandler* h, int n_spins, int n_kpts_band, int n_states,

263 const double* occ, const double* eig);

264

276void librpa_set_wfc_band(LibrpaHandler* h, int ispin, int ik_band, int nstates_local,

277 int nbasis_local, const double* wfc_real, const double* wfc_imag);

278

290void librpa_set_wfc_band_spinor(LibrpaHandler* h, int ik_band, int nstates_local,

291 int nbasis_local, const double* wfc_up_real, const double* wfc_up_imag,

292 const double* wfc_dn_real, const double* wfc_dn_imag);

293

304void librpa_set_wfc_band_packed(LibrpaHandler* h, int ispin, int ik_band, int nstates_local,

305 int nbasis_local, const double* wfc_ri);

306

317void librpa_set_wfc_band_spinor_packed(LibrpaHandler* h, int ik_band, int nstates_local,

318 int nbasis_local, const double* wfc_up_ri, const double* wfc_dn_ri);

319

325void librpa_reset_band_data(LibrpaHandler* h);

326

327#ifdef __cplusplus

328}

329#endif

librpa_enums.h

Enumeration types and constants for LibRPA.

LibrpaParallelRouting

LibrpaParallelRouting

Parallel routing strategy for distributed memory calculations.

Definition librpa_enums.h:58

librpa_handler.h

Handler management for LibRPA instances.

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).

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).

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.

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.

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).

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.

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).

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).

librpa_reset_band_data

void librpa_reset_band_data(LibrpaHandler *h)

Reset band structure input data.

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).

librpa_set_atoms

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

Set atom types and Cartesian coordinates.

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).

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).

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).

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.

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).

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.

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.

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.

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.

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.

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.

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).

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.

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).

LibrpaHandler

Opaque handle to a LibRPA instance.

Definition librpa_handler.h:26

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