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Classes | Typedefs | Functions
occ::xtb Namespace Reference

Classes

struct  AnisotropicEnergy
 
struct  AnisotropicPairGradient
 
struct  AnisotropicPotentials
 
struct  CammMoments
 
struct  CGenSolveResult
 
struct  CMatTriple
 
struct  CoordinationNumbersWithGradient
 
struct  CpcmXOptions
 Construction options for CpcmXSolvationModel. More...
 
class  CpcmXSolvationModel
 CPCM-X (xtb-flavoured CPCM) implicit-solvent model. More...
 
struct  DampedCoulomb
 
struct  ElementParam
 
struct  EwaldGammaData
 
class  Gfn2Engine
 
class  Gfn2Parameters
 
struct  GlobalParam
 
struct  KPoint
 
struct  LatticeImage
 
struct  MultipolePairTensors
 
struct  MultipoleRadiiWithGradient
 
class  NullSolvationModel
 No-op solvation model — preserves gas-phase numbers. More...
 
struct  PeriodicMultipoleAO
 
struct  PeriodicMultipoleAOBlocks
 
struct  PeriodicSccOptions
 
struct  PeriodicSystem
 
struct  RepulsionEnergyGradient
 
struct  SccOptions
 
struct  ShellParam
 
struct  ShellTable
 
class  SmdSolvationModel
 SMD ("Solvation Model based on Density") for GFN-xTB. More...
 
struct  StoNgFit
 
class  TbliteCalculator
 
class  XtbCalculator
 In-tree GFN2-xTB calculator. More...
 
class  XTBCalculator
 
struct  XtbResult
 Unified GFN2-xTB SCC result. More...
 
class  XtbSolvationModel
 Abstract interface for an implicit-solvent contribution to a GFN-xTB SCC. More...
 

Typedefs

using PeriodicSccResult = XtbResult
 
using DipoleGradAO = std::array< MatTriple, 3 >
 
using QuadrupoleGradAO = std::array< MatTriple, 6 >
 
using CMat = Eigen::MatrixXcd
 
using SccResult = XtbResult
 
using SolvationSurface = occ::scrf::SolvationSurface
 Per-element solvation surface data, consumed by the crystal-growth (occ::cg) energy decomposition.
 
using SolvationSurfaces = occ::scrf::SolvationSurfaces
 

Functions

AnisotropicEnergy anisotropic_energy (const std::vector< core::Atom > &atoms, const Vec &q, const CammMoments &m, const DampedCoulomb &damped, const Gfn2Parameters &params)
 
AnisotropicPairGradient 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 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 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 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)
 
gto::AOBasis build_aobasis (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params)
 
CammMoments compute_camm_moments (const std::vector< core::Atom > &atoms, const std::vector< int > &bf_to_atom, const Mat &P, const Mat &S, const MatTriple &D, const std::array< Mat, 6 > &Q)
 
CammMoments compute_camm_moments_periodic (const std::vector< core::Atom > &atoms, const std::vector< int > &bf_to_atom, const Mat &P, const MatTriple &D_ket, const MatTriple &D_bra, const std::array< Mat, 6 > &Q_ket, const std::array< Mat, 6 > &Q_bra)
 
void accumulate_camm_kpoint (const std::vector< int > &bf_to_atom, const CMat &P_k, double w_k, const CMatTriple &D_bra_k, const std::array< CMat, 6 > &Q_bra_k, CammMoments &mom)
 
Vec gfn_coordination_numbers (const std::vector< core::Atom > &atoms)
 
Vec gfn_coordination_numbers_periodic (const std::vector< core::Atom > &atoms, const std::vector< LatticeImage > &lattice_translations)
 
CoordinationNumbersWithGradient gfn_coordination_numbers_with_gradient (const std::vector< core::Atom > &atoms)
 
double auto_ewald_alpha (double volume_bohr3)
 
double ewald_real_cutoff (double alpha, double tol)
 
double ewald_recip_cutoff (double alpha, double tol)
 
std::vector< Vec3 > enumerate_g_vectors (const Mat3 &reciprocal_bohr, double recip_cutoff)
 
ShellTable build_shell_table (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params)
 
Mat klopman_ohno_gamma (const std::vector< core::Atom > &atoms, const ShellTable &shells, const Gfn2Parameters &params)
 
Mat3N klopman_ohno_gamma_energy_gradient (const std::vector< core::Atom > &atoms, const ShellTable &shells, const Gfn2Parameters &params, const Mat &gamma_matrix, const Vec &qsh)
 
Vec eeq_initial_shell_charges (const std::vector< core::Atom > &atoms, const ShellTable &shells, double total_charge)
 
Vec eeq_initial_shell_charges_periodic (const std::vector< core::Atom > &atoms, const ShellTable &shells, const Mat3 &lattice_bohr, double total_charge)
 
PeriodicSccResult run_charge_only_periodic_scc (const PeriodicSystem &sys, const Gfn2Parameters &params, const PeriodicSccOptions &opts={})
 
PeriodicSccResult run_periodic_scc_kpoints (const PeriodicSystem &sys, const Gfn2Parameters &params, const std::vector< struct KPoint > &kpoints, const PeriodicSccOptions &opts={})
 
Vec compute_self_energies (const ShellTable &shells, const Vec &cn)
 
Mat build_h0 (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params, const ShellTable &shells, const gto::AOBasis &basis, const Mat &overlap, const Vec &cn)
 
Mat3N h0_scc_gradient (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params, const ShellTable &shells, const gto::AOBasis &basis, qm::IntegralEngine &engine, const Mat &S, const Mat &P, const Mat &W, const Vec &V_shell, const Vec &cn, const std::vector< Mat3N > &dcn)
 
std::vector< KPoint > monkhorst_pack_grid (const Mat3 &reciprocal_bohr, int n1, int n2, int n3)
 
Vec multipole_radii (const std::vector< core::Atom > &atoms, const Vec &cn, const Gfn2Parameters &params)
 
MultipoleRadiiWithGradient multipole_radii_with_gradient (const std::vector< core::Atom > &atoms, const Vec &cn, const Gfn2Parameters &params)
 
DampedCoulomb damped_multipole_coulomb (const std::vector< core::Atom > &atoms, const Vec &mp_radii, const Gfn2Parameters &params)
 
MultipolePairTensors build_multipole_ewald_tensors (const PeriodicSystem &sys, const Vec &mp_radii, const Gfn2Parameters &params, double tol=1e-10, double alpha_user=0.0)
 
MultipolePairTensors build_molecular_multipole_tensors (const std::vector< core::Atom > &atoms, const Vec &mp_radii, const Gfn2Parameters &params)
 
AnisotropicEnergy anisotropic_energy_ewald (const std::vector< core::Atom > &atoms, const Vec &q, const CammMoments &m, const MultipolePairTensors &tensors, const Gfn2Parameters &params)
 
AnisotropicPotentials anisotropic_potentials_ewald (const std::vector< core::Atom > &atoms, const Vec &q, const CammMoments &m, const MultipolePairTensors &tensors, const Gfn2Parameters &params)
 
MatTriple dipole_ao_matrices (qm::IntegralEngine &engine, const Vec3 &origin=Vec3::Zero())
 
std::array< Mat, 6 > quadrupole_ao_matrices (qm::IntegralEngine &engine, const Vec3 &origin=Vec3::Zero())
 
DipoleGradAO dipole_ao_grad (qm::IntegralEngine &engine)
 
QuadrupoleGradAO quadrupole_ao_grad (qm::IntegralEngine &engine)
 
std::vector< LatticeImage > build_lattice_images (const Mat3 &lattice_bohr, double cutoff_bohr)
 
EwaldGammaData build_ewald_data (const PeriodicSystem &sys, double tol=1e-10, double alpha_user=0.0, double residual_cutoff=0.0)
 
Mat periodic_klopman_ohno_gamma (const PeriodicSystem &sys, const ShellTable &shells, const Gfn2Parameters &params, const EwaldGammaData &ewald)
 
Mat periodic_klopman_ohno_gamma_direct (const PeriodicSystem &sys, const ShellTable &shells, const Gfn2Parameters &params, double cutoff_bohr)
 
std::vector< Mat > periodic_overlap_blocks (const PeriodicSystem &sys, const Gfn2Parameters &params, const std::vector< LatticeImage > &translations)
 
std::vector< Mat > 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 build_periodic_multipole_ao (const PeriodicSystem &sys, const Gfn2Parameters &params, const std::vector< LatticeImage > &translations)
 
PeriodicMultipoleAOBlocks build_periodic_multipole_ao_blocks (const PeriodicSystem &sys, const Gfn2Parameters &params, const std::vector< LatticeImage > &translations)
 
CMatTriple bloch_sum_triple (const std::vector< MatTriple > &per_T, const std::vector< LatticeImage > &translations, const Vec3 &k)
 
std::array< CMat, 6 > bloch_sum_array6 (const std::vector< std::array< Mat, 6 > > &per_T, const std::vector< LatticeImage > &translations, const Vec3 &k)
 
void apply_traceless_quadrupole_transform (std::array< Mat, 6 > &Q)
 
PeriodicMultipoleAO 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 build_molecular_multipole_ao (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params)
 
CMat bloch_sum (const std::vector< Mat > &M_per_T, const std::vector< LatticeImage > &translations, const Vec3 &k)
 
Mat bloch_sum_gamma (const std::vector< Mat > &M_per_T)
 
CGenSolveResult solve_generalized_hermitian (const CMat &H, const CMat &S, double s_eps=1e-10)
 
double repulsion_energy (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params)
 
double repulsion_energy_periodic (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params, const std::vector< LatticeImage > &translations)
 
RepulsionEnergyGradient repulsion_energy_and_gradient (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params)
 
SccResult run_charge_only_scc (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params, const SccOptions &opts={})
 
SccResult run_gfn2_scc (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params, const SccOptions &opts={})
 
StoNgFit slater_to_gauss (int ng, int n, int l, double zeta, bool normalize=true)
 
std::string tblite_version ()
 

Typedef Documentation

◆ CMat

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

◆ DipoleGradAO

using occ::xtb::DipoleGradAO = typedef std::array<MatTriple, 3>

◆ PeriodicSccResult

using occ::xtb::PeriodicSccResult = typedef XtbResult

◆ QuadrupoleGradAO

using occ::xtb::QuadrupoleGradAO = typedef std::array<MatTriple, 6>

◆ SccResult

using occ::xtb::SccResult = typedef XtbResult

◆ SolvationSurface

using occ::xtb::SolvationSurface = typedef occ::scrf::SolvationSurface

Per-element solvation surface data, consumed by the crystal-growth (occ::cg) energy decomposition.

Phase 2 unification: these are now aliases for the shared occ::scrf types — the xTB and HF/DFT solvation pipelines speak the same per-element shape.

◆ SolvationSurfaces

using occ::xtb::SolvationSurfaces = typedef occ::scrf::SolvationSurfaces

Function Documentation

◆ accumulate_camm_kpoint()

void occ::xtb::accumulate_camm_kpoint ( const std::vector< int > &  bf_to_atom,
const CMat &  P_k,
double  w_k,
const CMatTriple &  D_bra_k,
const std::array< CMat, 6 > &  Q_bra_k,
CammMoments &  mom 
)

◆ anisotropic_density_pulay_gradient()

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 
)

◆ anisotropic_energy()

AnisotropicEnergy occ::xtb::anisotropic_energy ( const std::vector< core::Atom > &  atoms,
const Vec &  q,
const CammMoments &  m,
const DampedCoulomb &  damped,
const Gfn2Parameters &  params 
)

◆ anisotropic_energy_ewald()

AnisotropicEnergy occ::xtb::anisotropic_energy_ewald ( const std::vector< core::Atom > &  atoms,
const Vec &  q,
const CammMoments &  m,
const MultipolePairTensors &  tensors,
const Gfn2Parameters &  params 
)

◆ anisotropic_pair_gradient_with_dcn()

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 
)

◆ anisotropic_potentials_ewald()

AnisotropicPotentials occ::xtb::anisotropic_potentials_ewald ( const std::vector< core::Atom > &  atoms,
const Vec &  q,
const CammMoments &  m,
const MultipolePairTensors &  tensors,
const Gfn2Parameters &  params 
)

◆ apply_anisotropic_h1_kpoint()

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 
)

◆ apply_anisotropic_h1_periodic()

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 
)

◆ apply_traceless_quadrupole_transform()

void occ::xtb::apply_traceless_quadrupole_transform ( std::array< Mat, 6 > &  Q)

◆ auto_ewald_alpha()

double occ::xtb::auto_ewald_alpha ( double  volume_bohr3)

◆ bloch_sum()

CMat occ::xtb::bloch_sum ( const std::vector< Mat > &  M_per_T,
const std::vector< LatticeImage > &  translations,
const Vec3 &  k 
)

◆ bloch_sum_array6()

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 
)

◆ bloch_sum_gamma()

Mat occ::xtb::bloch_sum_gamma ( const std::vector< Mat > &  M_per_T)

◆ bloch_sum_triple()

CMatTriple occ::xtb::bloch_sum_triple ( const std::vector< MatTriple > &  per_T,
const std::vector< LatticeImage > &  translations,
const Vec3 &  k 
)

◆ build_aobasis()

gto::AOBasis occ::xtb::build_aobasis ( const std::vector< core::Atom > &  atoms,
const Gfn2Parameters &  params 
)

◆ build_ewald_data()

EwaldGammaData occ::xtb::build_ewald_data ( const PeriodicSystem &  sys,
double  tol = 1e-10,
double  alpha_user = 0.0,
double  residual_cutoff = 0.0 
)

◆ build_h0()

Mat occ::xtb::build_h0 ( const std::vector< core::Atom > &  atoms,
const Gfn2Parameters &  params,
const ShellTable &  shells,
const gto::AOBasis &  basis,
const Mat &  overlap,
const Vec &  cn 
)

◆ build_lattice_images()

std::vector< LatticeImage > occ::xtb::build_lattice_images ( const Mat3 &  lattice_bohr,
double  cutoff_bohr 
)

◆ build_molecular_multipole_ao()

PeriodicMultipoleAO occ::xtb::build_molecular_multipole_ao ( const std::vector< core::Atom > &  atoms,
const Gfn2Parameters &  params 
)

◆ build_molecular_multipole_tensors()

MultipolePairTensors occ::xtb::build_molecular_multipole_tensors ( const std::vector< core::Atom > &  atoms,
const Vec &  mp_radii,
const Gfn2Parameters &  params 
)

◆ build_multipole_ewald_tensors()

MultipolePairTensors occ::xtb::build_multipole_ewald_tensors ( const PeriodicSystem &  sys,
const Vec &  mp_radii,
const Gfn2Parameters &  params,
double  tol = 1e-10,
double  alpha_user = 0.0 
)

◆ build_periodic_multipole_ao()

PeriodicMultipoleAO occ::xtb::build_periodic_multipole_ao ( const PeriodicSystem &  sys,
const Gfn2Parameters &  params,
const std::vector< LatticeImage > &  translations 
)

◆ build_periodic_multipole_ao_blocks()

PeriodicMultipoleAOBlocks occ::xtb::build_periodic_multipole_ao_blocks ( const PeriodicSystem &  sys,
const Gfn2Parameters &  params,
const std::vector< LatticeImage > &  translations 
)

◆ build_shell_table()

ShellTable occ::xtb::build_shell_table ( const std::vector< core::Atom > &  atoms,
const Gfn2Parameters &  params 
)

◆ center_multipole_ao()

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 
)

◆ compute_camm_moments()

CammMoments occ::xtb::compute_camm_moments ( const std::vector< core::Atom > &  atoms,
const std::vector< int > &  bf_to_atom,
const Mat &  P,
const Mat &  S,
const MatTriple &  D,
const std::array< Mat, 6 > &  Q 
)

◆ compute_camm_moments_periodic()

CammMoments occ::xtb::compute_camm_moments_periodic ( const std::vector< core::Atom > &  atoms,
const std::vector< int > &  bf_to_atom,
const Mat &  P,
const MatTriple &  D_ket,
const MatTriple &  D_bra,
const std::array< Mat, 6 > &  Q_ket,
const std::array< Mat, 6 > &  Q_bra 
)

◆ compute_self_energies()

Vec occ::xtb::compute_self_energies ( const ShellTable &  shells,
const Vec &  cn 
)

◆ damped_multipole_coulomb()

DampedCoulomb occ::xtb::damped_multipole_coulomb ( const std::vector< core::Atom > &  atoms,
const Vec &  mp_radii,
const Gfn2Parameters &  params 
)

◆ dipole_ao_grad()

DipoleGradAO occ::xtb::dipole_ao_grad ( qm::IntegralEngine &  engine)

◆ dipole_ao_matrices()

MatTriple occ::xtb::dipole_ao_matrices ( qm::IntegralEngine &  engine,
const Vec3 &  origin = Vec3::Zero() 
)

◆ eeq_initial_shell_charges()

Vec occ::xtb::eeq_initial_shell_charges ( const std::vector< core::Atom > &  atoms,
const ShellTable &  shells,
double  total_charge 
)

◆ eeq_initial_shell_charges_periodic()

Vec occ::xtb::eeq_initial_shell_charges_periodic ( const std::vector< core::Atom > &  atoms,
const ShellTable &  shells,
const Mat3 &  lattice_bohr,
double  total_charge 
)

◆ enumerate_g_vectors()

std::vector< Vec3 > occ::xtb::enumerate_g_vectors ( const Mat3 &  reciprocal_bohr,
double  recip_cutoff 
)

◆ ewald_real_cutoff()

double occ::xtb::ewald_real_cutoff ( double  alpha,
double  tol 
)

◆ ewald_recip_cutoff()

double occ::xtb::ewald_recip_cutoff ( double  alpha,
double  tol 
)

◆ gfn_coordination_numbers()

Vec occ::xtb::gfn_coordination_numbers ( const std::vector< core::Atom > &  atoms)

◆ gfn_coordination_numbers_periodic()

Vec occ::xtb::gfn_coordination_numbers_periodic ( const std::vector< core::Atom > &  atoms,
const std::vector< LatticeImage > &  lattice_translations 
)

◆ gfn_coordination_numbers_with_gradient()

CoordinationNumbersWithGradient occ::xtb::gfn_coordination_numbers_with_gradient ( const std::vector< core::Atom > &  atoms)

◆ h0_scc_gradient()

Mat3N occ::xtb::h0_scc_gradient ( const std::vector< core::Atom > &  atoms,
const Gfn2Parameters &  params,
const ShellTable &  shells,
const gto::AOBasis &  basis,
qm::IntegralEngine &  engine,
const Mat &  S,
const Mat &  P,
const Mat &  W,
const Vec &  V_shell,
const Vec &  cn,
const std::vector< Mat3N > &  dcn 
)

◆ klopman_ohno_gamma()

Mat occ::xtb::klopman_ohno_gamma ( const std::vector< core::Atom > &  atoms,
const ShellTable &  shells,
const Gfn2Parameters &  params 
)

◆ klopman_ohno_gamma_energy_gradient()

Mat3N occ::xtb::klopman_ohno_gamma_energy_gradient ( const std::vector< core::Atom > &  atoms,
const ShellTable &  shells,
const Gfn2Parameters &  params,
const Mat &  gamma_matrix,
const Vec &  qsh 
)

◆ monkhorst_pack_grid()

std::vector< KPoint > occ::xtb::monkhorst_pack_grid ( const Mat3 &  reciprocal_bohr,
int  n1,
int  n2,
int  n3 
)

◆ multipole_radii()

Vec occ::xtb::multipole_radii ( const std::vector< core::Atom > &  atoms,
const Vec &  cn,
const Gfn2Parameters &  params 
)

◆ multipole_radii_with_gradient()

MultipoleRadiiWithGradient occ::xtb::multipole_radii_with_gradient ( const std::vector< core::Atom > &  atoms,
const Vec &  cn,
const Gfn2Parameters &  params 
)

◆ periodic_h0_blocks()

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 
)

◆ periodic_klopman_ohno_gamma()

Mat occ::xtb::periodic_klopman_ohno_gamma ( const PeriodicSystem &  sys,
const ShellTable &  shells,
const Gfn2Parameters &  params,
const EwaldGammaData &  ewald 
)

◆ periodic_klopman_ohno_gamma_direct()

Mat occ::xtb::periodic_klopman_ohno_gamma_direct ( const PeriodicSystem &  sys,
const ShellTable &  shells,
const Gfn2Parameters &  params,
double  cutoff_bohr 
)

◆ periodic_overlap_blocks()

std::vector< Mat > occ::xtb::periodic_overlap_blocks ( const PeriodicSystem &  sys,
const Gfn2Parameters &  params,
const std::vector< LatticeImage > &  translations 
)

◆ quadrupole_ao_grad()

QuadrupoleGradAO occ::xtb::quadrupole_ao_grad ( qm::IntegralEngine &  engine)

◆ quadrupole_ao_matrices()

std::array< Mat, 6 > occ::xtb::quadrupole_ao_matrices ( qm::IntegralEngine &  engine,
const Vec3 &  origin = Vec3::Zero() 
)

◆ repulsion_energy()

double occ::xtb::repulsion_energy ( const std::vector< core::Atom > &  atoms,
const Gfn2Parameters &  params 
)

◆ repulsion_energy_and_gradient()

RepulsionEnergyGradient occ::xtb::repulsion_energy_and_gradient ( const std::vector< core::Atom > &  atoms,
const Gfn2Parameters &  params 
)

◆ repulsion_energy_periodic()

double occ::xtb::repulsion_energy_periodic ( const std::vector< core::Atom > &  atoms,
const Gfn2Parameters &  params,
const std::vector< LatticeImage > &  translations 
)

◆ run_charge_only_periodic_scc()

PeriodicSccResult occ::xtb::run_charge_only_periodic_scc ( const PeriodicSystem &  sys,
const Gfn2Parameters &  params,
const PeriodicSccOptions &  opts = {} 
)

◆ run_charge_only_scc()

SccResult occ::xtb::run_charge_only_scc ( const std::vector< core::Atom > &  atoms,
const Gfn2Parameters &  params,
const SccOptions &  opts = {} 
)

◆ run_gfn2_scc()

SccResult occ::xtb::run_gfn2_scc ( const std::vector< core::Atom > &  atoms,
const Gfn2Parameters &  params,
const SccOptions &  opts = {} 
)

◆ run_periodic_scc_kpoints()

PeriodicSccResult occ::xtb::run_periodic_scc_kpoints ( const PeriodicSystem &  sys,
const Gfn2Parameters &  params,
const std::vector< struct KPoint > &  kpoints,
const PeriodicSccOptions &  opts = {} 
)

◆ slater_to_gauss()

StoNgFit occ::xtb::slater_to_gauss ( int  ng,
int  n,
int  l,
double  zeta,
bool  normalize = true 
)

◆ solve_generalized_hermitian()

CGenSolveResult occ::xtb::solve_generalized_hermitian ( const CMat &  H,
const CMat &  S,
double  s_eps = 1e-10 
)

◆ tblite_version()

std::string occ::xtb::tblite_version ( )