anisotropic.h File Reference

#include <array>
#include <occ/core/atom.h>
#include <occ/core/linear_algebra.h>
#include <occ/xtb/periodic.h>
#include <occ/xtb/periodic_integrals.h>

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Classes
struct	occ::xtb::AnisotropicEnergy
struct	occ::xtb::AnisotropicPairGradient
struct	occ::xtb::AnisotropicPotentials

Namespaces
namespace	occ
namespace	occ::xtb

Functions
AnisotropicEnergy	occ::xtb::anisotropic_energy (const std::vector< core::Atom > &atoms, const Vec &q, const CammMoments &m, const DampedCoulomb &damped, const Gfn2Parameters &params)
AnisotropicPairGradient	occ::xtb::anisotropic_pair_gradient_with_dcn (const std::vector< core::Atom > &atoms, const Vec &q, const CammMoments &m, const Vec &mp_radii, const Vec &dmp_radii_dcn, const Gfn2Parameters &params)
void	occ::xtb::apply_anisotropic_h1_periodic (Mat &H, const Mat &S, const MatTriple &D_ket, const MatTriple &D_bra, const std::array< Mat, 6 > &Q_ket, const std::array< Mat, 6 > &Q_bra, const std::vector< int > &bf_to_atom, const AnisotropicPotentials &pot)
void	occ::xtb::apply_anisotropic_h1_kpoint (CMat &H, const CMat &S, const CMatTriple &D_ket, const CMatTriple &D_bra, const std::array< CMat, 6 > &Q_ket, const std::array< CMat, 6 > &Q_bra, const std::vector< int > &bf_to_atom, const AnisotropicPotentials &pot)
Mat3N	occ::xtb::anisotropic_density_pulay_gradient (const std::vector< core::Atom > &atoms, const std::vector< int > &bf_to_atom, const Mat &P, const Mat &S, const MatTriple &D_origin0, const std::array< MatTriple, 3 > &irp, const std::array< MatTriple, 6 > &irrp, const MatTriple &ovlp_grad, const AnisotropicPotentials &pot)