periodic_integrals.h File Reference

#include <complex>
#include <occ/core/atom.h>
#include <occ/core/linear_algebra.h>
#include <occ/xtb/periodic.h>
#include <vector>

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Classes
struct	occ::xtb::PeriodicMultipoleAO
struct	occ::xtb::PeriodicMultipoleAOBlocks
struct	occ::xtb::CMatTriple
struct	occ::xtb::CGenSolveResult

Namespaces
namespace	occ
namespace	occ::xtb

Typedefs
using	occ::xtb::CMat = Eigen::MatrixXcd

Functions
std::vector< Mat >	occ::xtb::periodic_overlap_blocks (const PeriodicSystem &sys, const Gfn2Parameters &params, const std::vector< LatticeImage > &translations)
std::vector< Mat >	occ::xtb::periodic_h0_blocks (const PeriodicSystem &sys, const Gfn2Parameters &params, const std::vector< LatticeImage > &translations, const std::vector< Mat > &S_per_T, const Vec &cn)
PeriodicMultipoleAO	occ::xtb::build_periodic_multipole_ao (const PeriodicSystem &sys, const Gfn2Parameters &params, const std::vector< LatticeImage > &translations)
PeriodicMultipoleAOBlocks	occ::xtb::build_periodic_multipole_ao_blocks (const PeriodicSystem &sys, const Gfn2Parameters &params, const std::vector< LatticeImage > &translations)
CMatTriple	occ::xtb::bloch_sum_triple (const std::vector< MatTriple > &per_T, const std::vector< LatticeImage > &translations, const Vec3 &k)
std::array< CMat, 6 >	occ::xtb::bloch_sum_array6 (const std::vector< std::array< Mat, 6 > > &per_T, const std::vector< LatticeImage > &translations, const Vec3 &k)
void	occ::xtb::apply_traceless_quadrupole_transform (std::array< Mat, 6 > &Q)
PeriodicMultipoleAO	occ::xtb::center_multipole_ao (const std::vector< core::Atom > &atoms, const std::vector< int > &bf_to_atom, const Mat &S, const MatTriple &D_origin0, const std::array< Mat, 6 > &Q_origin0)
PeriodicMultipoleAO	occ::xtb::build_molecular_multipole_ao (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params)
CMat	occ::xtb::bloch_sum (const std::vector< Mat > &M_per_T, const std::vector< LatticeImage > &translations, const Vec3 &k)
Mat	occ::xtb::bloch_sum_gamma (const std::vector< Mat > &M_per_T)
CGenSolveResult	occ::xtb::solve_generalized_hermitian (const CMat &H, const CMat &S, double s_eps=1e-10)