votca::xtp::ExactPoles Struct Reference

Pole sums of the exact (RPA spectral) correlation self-energy. More...

#include <exact_pole_sums.h>

Public Member Functions
Index	nlevels () const
Index	nmodes () const
Index	npoles () const

Public Attributes
const Eigen::VectorXd &	energies
Index	n_occ
const Eigen::VectorXd &	omegas
double	eta

Detailed Description

Pole sums of the exact (RPA spectral) correlation self-energy.

For a GW level n with residues r_n(m, s) (RPA level m, screening mode s),

S_n(w) = sum_{m,s} r_n(m,s)^2 t / (t^2 + eta^2), t = w - z_{ms},

with the pole z_{ms} = e_m - Omega_s for occupied m (m < n_occ) and e_m + Omega_s for virtual m. The residues of one level are a B x S column-major array (B RPA levels, S modes), pole p = m + B s.

Definition at line 41 of file exact_pole_sums.h.

Member Function Documentation

nlevels()

Index votca::xtp::ExactPoles::nlevels ( ) const

inline

Definition at line 47 of file exact_pole_sums.h.

nmodes()

Index votca::xtp::ExactPoles::nmodes ( ) const

inline

Definition at line 48 of file exact_pole_sums.h.

npoles()

Index votca::xtp::ExactPoles::npoles ( ) const

inline

Definition at line 49 of file exact_pole_sums.h.

Member Data Documentation

energies

const Eigen::VectorXd& votca::xtp::ExactPoles::energies

Definition at line 42 of file exact_pole_sums.h.

eta

double votca::xtp::ExactPoles::eta

Definition at line 45 of file exact_pole_sums.h.

n_occ

Index votca::xtp::ExactPoles::n_occ

Definition at line 43 of file exact_pole_sums.h.

omegas

const Eigen::VectorXd& votca::xtp::ExactPoles::omegas

Definition at line 44 of file exact_pole_sums.h.

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The documentation for this struct was generated from the following file:

• xtp/include/votca/xtp/exact_pole_sums.h