LIBRPA::Exx Class Reference

Collaboration diagram for LIBRPA::Exx:

Public Member Functions
	Exx (const MeanField &mf, const vector< Vector3_Order< double >> &kfrac_list)
void	build_exx_orbital_energy (const Cs_LRI &Cs, const vector< Vector3_Order< int >> &Rlist, const Vector3_Order< int > &R_period, const atpair_R_mat_t &coul_mat)
	Build and store the density matrix from the meanfield object.

Public Attributes
map< int, atpair_R_mat_t >	dmat
	Density matrix in lattice vector space, dimension (nspins, I, J, R, nao_I, nao_J)
map< int, map< Vector3_Order< double >, map< atom_t, map< atom_t, shared_ptr< ComplexMatrix > > > > >	Hexx
	exact-exchange Hamiltonian in k space, dimension (nspins, k, I, J, nao_I, nao_J)
map< int, map< int, ComplexMatrix > >	Hexx_KS
	exact-exchange Hamiltonian in the basis of KS states, dimension (nspins, n_kpoints, n_bands, n_bands)
map< int, map< int, map< int, double > > >	Eexx
	exact-exchange energy of each state, dimension (nspins, n_kpoints, n_bands). This is actually the diagonal elements of Heex_KS.

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The documentation for this class was generated from the following files:

• exx.h
• exx.cpp