librpa_compute.h Source File

LibRPA

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librpa_compute.h

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1#pragma once

6

7#include "librpa_handler.h"

8#include "librpa_options.h"

9

10// C APIs

11#ifdef __cplusplus

12extern "C" {

13#endif

14

26void librpa_get_imaginary_frequency_grids(LibrpaHandler *h, const LibrpaOptions *p_opts,

27 double *omegas, double *weights);

28

42double librpa_get_rpa_correlation_energy(LibrpaHandler *h, const LibrpaOptions *p_opts,

43 int n_ibz_kpoints, double *rpa_corr_ibzk_contrib_re,

44 double *rpa_corr_ibzk_contrib_im);

45

47

51void librpa_build_exx(LibrpaHandler *h, const LibrpaOptions *p_opts);

52

54

67void librpa_get_exx_pot_kgrid(LibrpaHandler *h, const LibrpaOptions *p_opts,

68 const int n_spins, const int n_kpts_this, const int *iks_this,

69 int i_state_low, int i_state_high, double *vexx);

70

72

85void librpa_get_exx_pot_band_k(LibrpaHandler *h, const LibrpaOptions *p_opts,

86 const int n_spins, const int n_kpts_band_this, const int *iks_band_this,

87 int i_state_low, int i_state_high, double *vexx_band);

88

90

94void librpa_build_g0w0_sigma(LibrpaHandler *h, const LibrpaOptions *p_opts);

95

97

117void librpa_get_g0w0_sigc_kgrid(LibrpaHandler *h, const LibrpaOptions *p_opts,

118 const int n_spins, const int n_kpts_this,

119 const int *iks_this, int i_state_low, int i_state_high,

120 const double *vxc, const double *vexx, double *sigc_re, double *sigc_im);

121

123

147void librpa_get_g0w0_qpe_kgrid(LibrpaHandler *h, const LibrpaOptions *p_opts,

148 const int n_spins, const int n_kpts_this,

149 const int *iks_this, int i_state_low, int i_state_high,

150 const double *vxc, const double *vexx, double *sigc_re,

151 double *sigc_im, double *eqp);

152

154

177void librpa_get_g0w0_spectral_function_kgrid(

178 LibrpaHandler *h, const LibrpaOptions *p_opts, const int n_spins,

179 const int n_kpts_this, const int *iks_this, int i_state_low, int i_state_high,

180 const int n_omegas, const double *omegas, const double *vxc, const double *vexx,

181 double *spectral_function, double *sigc);

182

184

204void librpa_get_g0w0_sigc_band_k(LibrpaHandler *h, const LibrpaOptions *p_opts,

205 const int n_spins, const int n_kpts_band_this,

206 const int *iks_band_this, int i_state_low, int i_state_high,

207 const double *vxc_band, const double *vexx_band, double *sigc_band_re, double *sigc_band_im);

208

210

234void librpa_get_g0w0_qpe_band_k(LibrpaHandler *h, const LibrpaOptions *p_opts,

235 const int n_spins, const int n_kpts_band_this,

236 const int *iks_band_this, int i_state_low, int i_state_high,

237 const double *vxc_band, const double *vexx_band,

238 double *sigc_band_re, double *sigc_band_im,

239 double *eqp_band);

240

242

264void librpa_get_g0w0_spectral_function_band_k(

265 LibrpaHandler *h, const LibrpaOptions *p_opts, const int n_spins,

266 const int n_kpts_band_this, const int *iks_band_this, int i_state_low,

267 int i_state_high, const int n_omegas, const double *omegas,

268 const double *vxc_band, const double *vexx_band, double *spectral_function_band,

269 double *sigc_band);

270

271#ifdef __cplusplus

272}

273#endif

librpa_get_g0w0_sigc_kgrid

void librpa_get_g0w0_sigc_kgrid(LibrpaHandler *h, const LibrpaOptions *p_opts, const int n_spins, const int n_kpts_this, const int *iks_this, int i_state_low, int i_state_high, const double *vxc, const double *vexx, double *sigc_re, double *sigc_im)

Obtain correlation self-energies for selected states.

librpa_get_g0w0_qpe_band_k

void librpa_get_g0w0_qpe_band_k(LibrpaHandler *h, const LibrpaOptions *p_opts, const int n_spins, const int n_kpts_band_this, const int *iks_band_this, int i_state_low, int i_state_high, const double *vxc_band, const double *vexx_band, double *sigc_band_re, double *sigc_band_im, double *eqp_band)

Obtain correlation self-energies and QP energies for selected band-k states.

librpa_build_exx

void librpa_build_exx(LibrpaHandler *h, const LibrpaOptions *p_opts)

Build exact-exchange matrix.

librpa_get_g0w0_spectral_function_kgrid

void librpa_get_g0w0_spectral_function_kgrid(LibrpaHandler *h, const LibrpaOptions *p_opts, const int n_spins, const int n_kpts_this, const int *iks_this, int i_state_low, int i_state_high, const int n_omegas, const double *omegas, const double *vxc, const double *vexx, double *spectral_function, double *sigc)

Obtain spectral functions for selected k-grid states.

librpa_get_g0w0_qpe_kgrid

void librpa_get_g0w0_qpe_kgrid(LibrpaHandler *h, const LibrpaOptions *p_opts, const int n_spins, const int n_kpts_this, const int *iks_this, int i_state_low, int i_state_high, const double *vxc, const double *vexx, double *sigc_re, double *sigc_im, double *eqp)

Obtain correlation self-energies and QP energies for selected states.

librpa_build_g0w0_sigma

void librpa_build_g0w0_sigma(LibrpaHandler *h, const LibrpaOptions *p_opts)

Build self-energy matrix of G0W0, including the correlation and exchange contributions.

librpa_get_exx_pot_band_k

void librpa_get_exx_pot_band_k(LibrpaHandler *h, const LibrpaOptions *p_opts, const int n_spins, const int n_kpts_band_this, const int *iks_band_this, int i_state_low, int i_state_high, double *vexx_band)

Obtain exact-exchange potential for selected states at band k-points.

librpa_get_rpa_correlation_energy

double librpa_get_rpa_correlation_energy(LibrpaHandler *h, const LibrpaOptions *p_opts, int n_ibz_kpoints, double *rpa_corr_ibzk_contrib_re, double *rpa_corr_ibzk_contrib_im)

Compute RPA correlation energy.

librpa_get_imaginary_frequency_grids

void librpa_get_imaginary_frequency_grids(LibrpaHandler *h, const LibrpaOptions *p_opts, double *omegas, double *weights)

Construct and return frequency grids for numerical integration.

librpa_get_g0w0_sigc_band_k

void librpa_get_g0w0_sigc_band_k(LibrpaHandler *h, const LibrpaOptions *p_opts, const int n_spins, const int n_kpts_band_this, const int *iks_band_this, int i_state_low, int i_state_high, const double *vxc_band, const double *vexx_band, double *sigc_band_re, double *sigc_band_im)

Obtain correlation self-energies for selected states at band k-points.

librpa_get_g0w0_spectral_function_band_k

void librpa_get_g0w0_spectral_function_band_k(LibrpaHandler *h, const LibrpaOptions *p_opts, const int n_spins, const int n_kpts_band_this, const int *iks_band_this, int i_state_low, int i_state_high, const int n_omegas, const double *omegas, const double *vxc_band, const double *vexx_band, double *spectral_function_band, double *sigc_band)

Obtain spectral functions for selected band-k states.

librpa_get_exx_pot_kgrid

void librpa_get_exx_pot_kgrid(LibrpaHandler *h, const LibrpaOptions *p_opts, const int n_spins, const int n_kpts_this, const int *iks_this, int i_state_low, int i_state_high, double *vexx)

Obtain exact-exchange potential for selected states.

librpa_handler.h

Handler management for LibRPA instances.

librpa_options.h

Runtime options for LibRPA calculations.

LibrpaHandler

Opaque handle to a LibRPA instance.

Definition librpa_handler.h:26

LibrpaOptions

Runtime options structure for LibRPA calculations.

Definition librpa_options.h:35

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