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

101void librpa_set_ao_basis_wfc(LibrpaHandler* h, int natoms, const size_t* nbs_wfc,

102 const int* nshells = nullptr, const int* l_shells = nullptr);

103

112void librpa_set_ao_basis_aux(LibrpaHandler* h, int natoms, const size_t* nbs_aux,

113 const int* nshells = nullptr, const int* l_shells = nullptr);

114

123void librpa_set_ao_basis_aux_shrink(LibrpaHandler* h, int natoms,

124 const size_t* nbs_aux_shrink,

125 const int* nshells = nullptr,

126 const int* l_shells = nullptr);

127

140void librpa_set_basis_convention(LibrpaHandler* h, int bloch_phase, int bloch_ratom,

141 LibrpaAngularOrder order, LibrpaRshCoeff nega_m,

142 LibrpaRshCoeff posi_m);

143

153void librpa_set_symmetry_operations(LibrpaHandler* h, int n_symops, int row_conv,

154 const int* rotmats, const double* trans);

155

162void librpa_set_latvec_and_G(LibrpaHandler* h, const double lat_mat[9], const double G_mat[9]);

163

171void librpa_set_atoms(LibrpaHandler* h, int natoms, const int* types, const double* posi_cart);

172

185void librpa_set_kgrids_kvec(LibrpaHandler* h, int nk1, int nk2, int nk3,

186 int nkpts, const double* kvecs, const double* kweights);

187

199void librpa_set_kq_mapping(LibrpaHandler* h, int nkpts, const int* map_q_ks);

200

215void librpa_set_lri_coeff(LibrpaHandler* h, LibrpaParallelRouting routing, int I, int J,

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

217 const double* Cs_in, int shrink_aux = 0);

218

232void librpa_set_aux_bare_coulomb_k_atom_pair(LibrpaHandler* h, int ik, int I, int J, int naux_mu,

233 int naux_nu, const double* Vq_real_in,

234 const double* Vq_imag_in, double vq_threshold);

235

248void librpa_set_aux_bare_coulomb_k_atom_pair_packed(LibrpaHandler* h, int ik, int I, int J,

249 int naux_mu, int naux_nu,

250 const double* Vq_ri_in,

251 double vq_threshold);

252

266void librpa_set_aux_cut_coulomb_k_atom_pair(LibrpaHandler* h, int ik, int I, int J, int naux_mu,

267 int naux_nu, const double* Vq_real_in,

268 const double* Vq_imag_in, double vq_threshold);

269

282void librpa_set_aux_cut_coulomb_k_atom_pair_packed(LibrpaHandler* h, int ik, int I, int J,

283 int naux_mu, int naux_nu,

284 const double* Vq_ri_in,

285 double vq_threshold);

286

299void librpa_set_aux_bare_coulomb_k_2d_block(LibrpaHandler* h, int ik, int mu_begin, int mu_end,

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

301 const double* Vq_imag_in);

302

314void librpa_set_aux_bare_coulomb_k_2d_block_packed(LibrpaHandler* h, int ik, int mu_begin,

315 int mu_end, int nu_begin, int nu_end,

316 const double* Vq_ri_in);

317

330void librpa_set_aux_cut_coulomb_k_2d_block(LibrpaHandler* h, int ik, int mu_begin, int mu_end,

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

332 const double* Vq_imag_in);

333

345void librpa_set_aux_cut_coulomb_k_2d_block_packed(LibrpaHandler* h, int ik, int mu_begin,

346 int mu_end, int nu_begin, int nu_end,

347 const double* Vq_ri_in);

348

357void librpa_set_dielect_func_imagfreq(LibrpaHandler* h, int nfreq, const double* omegas_imag,

358 const double* dielect_func);

359

374void librpa_set_velocity_matrix(LibrpaHandler* h, int n_spins, int n_kpts, int n_states,

375 const double* velocity_real, const double* velocity_imag);

376

389void librpa_set_velocity_matrix_packed(LibrpaHandler* h, int n_spins, int n_kpts, int n_states,

390 const double* velocity_ri);

391

399void librpa_set_band_kvec(LibrpaHandler* h, int n_kpts_band, const double* kfrac_band);

400

411void librpa_set_band_occ_eigval(LibrpaHandler* h, int n_spins, int n_kpts_band, int n_states,

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

413

425void librpa_set_wfc_band(LibrpaHandler* h, int ispin, int ik_band, int nstates_local,

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

427

439void librpa_set_wfc_band_spinor(LibrpaHandler* h, int ik_band, int nstates_local,

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

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

442

453void librpa_set_wfc_band_packed(LibrpaHandler* h, int ispin, int ik_band, int nstates_local,

454 int nbasis_local, const double* wfc_ri);

455

466void librpa_set_wfc_band_spinor_packed(LibrpaHandler* h, int ik_band, int nstates_local,

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

468

474void librpa_reset_band_data(LibrpaHandler* h);

475

476#ifdef __cplusplus

477}

478#endif

librpa_enums.h

Enumeration types and constants for LibRPA.

LibrpaAngularOrder

LibrpaAngularOrder

Ordering of real spherical harmonics inside one angular-momentum shell.

Definition librpa_enums.h:53

LibrpaRshCoeff

LibrpaRshCoeff

Coefficient-pair convention for one nonzero real spherical harmonic branch.

Definition librpa_enums.h:68

LibrpaParallelRouting

LibrpaParallelRouting

Parallel routing strategy for distributed memory calculations.

Definition librpa_enums.h:83

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_ao_basis_aux

void librpa_set_ao_basis_aux(LibrpaHandler *h, int natoms, const size_t *nbs_aux, const int *nshells=nullptr, const int *l_shells=nullptr)

Set auxiliary atomic orbital basis size.

librpa_set_ao_basis_aux_shrink

void librpa_set_ao_basis_aux_shrink(LibrpaHandler *h, int natoms, const size_t *nbs_aux_shrink, const int *nshells=nullptr, const int *l_shells=nullptr)

Set shrink auxiliary atomic orbital basis size.

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_basis_convention

void librpa_set_basis_convention(LibrpaHandler *h, int bloch_phase, int bloch_ratom, LibrpaAngularOrder order, LibrpaRshCoeff nega_m, LibrpaRshCoeff posi_m)

Set basis convention metadata used by symmetry-based reductions.

librpa_set_kgrids_kvec

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

Set k-point grid vectors.

librpa_set_aux_bare_coulomb_k_2d_block_packed

void librpa_set_aux_bare_coulomb_k_2d_block_packed(LibrpaHandler *h, int ik, int mu_begin, int mu_end, int nu_begin, int nu_end, const double *Vq_ri_in)

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

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_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, int shrink_aux=0)

Set local RI coefficients.

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_packed

void librpa_set_aux_cut_coulomb_k_2d_block_packed(LibrpaHandler *h, int ik, int mu_begin, int mu_end, int nu_begin, int nu_end, const double *Vq_ri_in)

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

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_set_ao_basis_wfc

void librpa_set_ao_basis_wfc(LibrpaHandler *h, int natoms, const size_t *nbs_wfc, const int *nshells=nullptr, const int *l_shells=nullptr)

Set atomic orbital basis size for wavefunctions.

librpa_reset_band_data

void librpa_reset_band_data(LibrpaHandler *h)

Reset band structure input data.

librpa_set_aux_bare_coulomb_k_atom_pair_packed

void librpa_set_aux_bare_coulomb_k_atom_pair_packed(LibrpaHandler *h, int ik, int I, int J, int naux_mu, int naux_nu, const double *Vq_ri_in, double vq_threshold)

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

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_velocity_matrix_packed

void librpa_set_velocity_matrix_packed(LibrpaHandler *h, int n_spins, int n_kpts, int n_states, const double *velocity_ri)

Set velocity/momentum matrix.

librpa_set_symmetry_operations

void librpa_set_symmetry_operations(LibrpaHandler *h, int n_symops, int row_conv, const int *rotmats, const double *trans)

Set real-space symmetry operations.

librpa_set_velocity_matrix

void librpa_set_velocity_matrix(LibrpaHandler *h, int n_spins, int n_kpts, int n_states, const double *velocity_real, const double *velocity_imag)

Set velocity/momentum matrix.

librpa_set_aux_cut_coulomb_k_atom_pair_packed

void librpa_set_aux_cut_coulomb_k_atom_pair_packed(LibrpaHandler *h, int ik, int I, int J, int naux_mu, int naux_nu, const double *Vq_ri_in, double vq_threshold)

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

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_kq_mapping

void librpa_set_kq_mapping(LibrpaHandler *h, int nkpts, const int *map_q_ks)

Set the mapping from loaded SCF k-points to Coulomb q-points.

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_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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