librpa.hpp Source File

librpa.hpp Source File#

LibRPA: librpa.hpp Source File
LibRPA
include
#pragma once
 
#include "librpa_enums.h"
#include "librpa_options.h"
#include "librpa_handler.h"
 
#include <vector>
#include <complex>
namespace librpa
{
 
/* Enums */
typedef LibrpaParallelRouting ParallelRouting;
 
typedef LibrpaTimeFreqGrid TimeFreqGrid;  
 
typedef LibrpaSwitch Switch;  
 
typedef LibrpaKind Kind;  
 
typedef LibrpaVerbose Verbose;  
struct G0W0QpeResult
{
    std::vector<std::complex<double>> sigc;  
    std::vector<double> eqp;                 
};
struct G0W0SpectralFunctionResult
{
    std::vector<std::complex<double>> sigc;  
    std::vector<double> spectral_function;   
};
 
 
/* Options */
class Options : public ::LibrpaOptions
{
public:
    Options() { ::librpa_init_options(this); }
    void set_output_dir(const char *output_dir) { ::librpa_set_output_dir(this, output_dir); }
    void set_restart_from_dir(const char *restart_from_dir)
    {
        ::librpa_set_restart_from_dir(this, restart_from_dir);
    }
};
 
 
/* Global environment functions */
const char* get_build_info(void);
int get_major_version(void);
int get_minor_version(void);
int get_patch_version(void);
void init_global(Switch switch_redirect_stdout = LIBRPA_SWITCH_OFF, const char *redirect_path = "stdout",
                 Switch switch_process_output = LIBRPA_SWITCH_ON);
void set_output_level(Verbose output_level);
Verbose get_output_level(void);
void finalize_global(void);
void test(void);
void print_profile(void);
 
/* C++ handler definition, input and compute methods declarations */
class Handler
{
private:
    LibrpaHandler *h_ = nullptr;
public:
    Handler(): h_(nullptr) {};
    Handler(MPI_Comm comm);
    const LibrpaHandler *get_c_handler() const { return h_; }
    void init(MPI_Comm comm);
    void free();
    ~Handler();
 
    /* Input (set) functions */
    void set_scf_dimension(int nspins, int nkpts, int nstates, int nbasis, int nspinor = 1);
    void set_wg_ekb_efermi(int nspins, int nkpts, int nstates, const double *wg, const double *ekb,
                           double efermi);
    void set_wfc(int ispin, int ik, int nstates_local, int nbasis_local, const double *wfc_real,
                 const double *wfc_imag);
    void set_wfc_spinor(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);
    void set_wfc_packed(int ispin, int ik, int nstates_local, int nbasis_local,
                        const std::complex<double> *wfc);
    void set_wfc_spinor_packed(int ik, int nstates_local, int nbasis_local,
                               const std::complex<double> *wfc_up,
                               const std::complex<double> *wfc_dn);
    void set_ao_basis_wfc(const std::vector<size_t> &nbs_wfc,
                          const std::vector<std::vector<int>> &l_shells = {});
    void set_ao_basis_aux(const std::vector<size_t> &nbs_aux,
                          const std::vector<std::vector<int>> &l_shells = {});
    void set_ao_basis_aux_shrink(const std::vector<size_t> &nbs_aux_shrink,
                                 const std::vector<std::vector<int>> &l_shells = {});
    void set_basis_convention(int bloch_phase, int bloch_ratom, LibrpaAngularOrder order,
                              LibrpaRshCoeff nega_m, LibrpaRshCoeff posi_m);
    void set_symmetry_operations(int n_symops, int row_conv, const int* rotmats,
                                 const double* trans = nullptr);
    void set_latvec_and_G(const double lat_mat[9], const double G_mat[9]);
    void set_atoms(const std::vector<int> &types, const std::vector<double> &pos_cart);
    void set_kgrids_kvec(int nk1, int nk2, int nk3, int nkpts,
                         const double *kvecs, const double *kweights = nullptr);
    void set_kgrids_kvec(int nk1, int nk2, int nk3, const std::vector<double> &kvecs,
                         const std::vector<double> &kweights = {});
    void set_kq_mapping(const std::vector<int> &map_q_ks);
    void set_lri_coeff(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);
    void set_aux_bare_coulomb_k_atom_pair(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);
    void set_aux_bare_coulomb_k_atom_pair_packed(int ik, int I, int J, int naux_mu, int naux_nu,
                                                 const std::complex<double> *Vq,
                                                 double vq_threshold);
    void set_aux_cut_coulomb_k_atom_pair(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);
    void set_aux_cut_coulomb_k_atom_pair_packed(int ik, int I, int J, int naux_mu, int naux_nu,
                                                const std::complex<double> *Vq,
                                                double vq_threshold);
    void set_aux_bare_coulomb_k_2d_block(int ik, int mu_begin, int mu_end, int nu_begin, int nu_end,
                                         const double *Vq_real_in, const double *Vq_imag_in);
    void set_aux_bare_coulomb_k_2d_block_packed(int ik, int mu_begin, int mu_end,
                                                int nu_begin, int nu_end,
                                                const std::complex<double> *Vq);
    void set_aux_cut_coulomb_k_2d_block(int ik, int mu_begin, int mu_end, int nu_begin, int nu_end,
                                        const double *Vq_real_in, const double *Vq_imag_in);
    void set_aux_cut_coulomb_k_2d_block_packed(int ik, int mu_begin, int mu_end,
                                               int nu_begin, int nu_end,
                                               const std::complex<double> *Vq);
    void set_dielect_func_imagfreq(const std::vector<double> &omegas_imag,
                                   const std::vector<double> &dielect_func);
    void set_velocity_matrix(int n_spins, int n_kpts, int n_states,
                             const double *velocity_real, const double *velocity_imag);
    void set_velocity_matrix_packed(int n_spins, int n_kpts, int n_states,
                                    const std::complex<double> *velocity);
    void set_band_kvec(int n_kpts_band, const double *kfrac_band);
    void set_band_occ_eigval(int n_spins, int n_kpts_band, int n_states, const double *occ,
                             const double *eig);
    void set_wfc_band(int ispin, int ik_band, int nstates_local, int nbasis_local,
                      const double *wfc_real, const double *wfc_imag);
    void set_wfc_band_spinor(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);
    void set_wfc_band_packed(int ispin, int ik_band, int nstates_local, int nbasis_local,
                             const std::complex<double> *wfc);
    void set_wfc_band_spinor_packed(int ik_band, int nstates_local, int nbasis_local,
                                    const std::complex<double> *wfc_up,
                                    const std::complex<double> *wfc_dn);
    void reset_band_data();
 
    /* Compute (build/get) functions */
    void get_imaginary_frequency_grids(const Options &opts,
                                       std::vector<double> &omegas, std::vector<double> &weights);
    double get_rpa_correlation_energy(const Options &opts,
                                      std::vector<std::complex<double>> &rpa_corr_ibzk_contrib);
    void build_exx(const Options &opts);
    std::vector<double>
    get_exx_pot_kgrid(const Options &opts, const int n_spins, const std::vector<int> &iks_this,
                      int i_state_low, int i_state_high);
    std::vector<double>
    get_exx_pot_band_k(const Options &opts, const int n_spins, const std::vector<int> &iks_band_this,
                       int i_state_low, int i_state_high);
    void build_g0w0_sigma(const Options &opts);
    std::vector<std::complex<double>>
    get_g0w0_sigc_kgrid(const Options &opts, const int n_spins, const std::vector<int> &iks_this,
                        int i_state_low, int i_state_high, const std::vector<double> &vxc, const std::vector<double> &vexx);
    G0W0QpeResult
    get_g0w0_qpe_kgrid(const Options &opts, const int n_spins, const std::vector<int> &iks_this,
                       int i_state_low, int i_state_high, const std::vector<double> &vxc,
                       const std::vector<double> &vexx);
    std::vector<double>
    get_g0w0_spectral_function_kgrid(
        const Options &opts, const int n_spins, const std::vector<int> &iks_this,
        int i_state_low, int i_state_high, const std::vector<double> &omegas,
        const std::vector<double> &vxc, const std::vector<double> &vexx);
    G0W0SpectralFunctionResult
    get_g0w0_spectral_function_with_sigc_kgrid(
        const Options &opts, const int n_spins, const std::vector<int> &iks_this,
        int i_state_low, int i_state_high, const std::vector<double> &omegas,
        const std::vector<double> &vxc, const std::vector<double> &vexx);
    std::vector<std::complex<double>>
    get_g0w0_sigc_band_k(const Options &opts, const int n_spins, const std::vector<int> &iks_band_this,
                         int i_state_low, int i_state_high, const std::vector<double> &vxc_band, const std::vector<double> &vexx_band);
    G0W0QpeResult
    get_g0w0_qpe_band_k(const Options &opts, const int n_spins,
                        const std::vector<int> &iks_band_this, int i_state_low,
                        int i_state_high, const std::vector<double> &vxc_band,
                        const std::vector<double> &vexx_band);
    std::vector<double>
    get_g0w0_spectral_function_band_k(
        const Options &opts, const int n_spins, const std::vector<int> &iks_band_this,
        int i_state_low, int i_state_high, const std::vector<double> &omegas,
        const std::vector<double> &vxc_band, const std::vector<double> &vexx_band);
    G0W0SpectralFunctionResult
    get_g0w0_spectral_function_with_sigc_band_k(
        const Options &opts, const int n_spins, const std::vector<int> &iks_band_this,
        int i_state_low, int i_state_high, const std::vector<double> &omegas,
        const std::vector<double> &vxc_band, const std::vector<double> &vexx_band);
 
    /* Utility functions */
};
 
}