MADNESS  0.10.1
madness::OEP Member List

This is the complete list of members for madness::OEP, including all inherited members.

acmadness::Nemoprotected
analyze()madness::OEP
calcmadness::Nemoprotected
check_convergence(const std::vector< double > energies, const std::vector< double > oldenergies, const double bsh_norm, const double delta_density, const CalculationParameters &param, const double econv, const double dconv) constmadness::NemoBaseinline
compute_all_cphf()madness::Nemo
compute_and_print_final_energies(const std::string model, const real_function_3d &Voep, const vecfuncT &KS_nemo, const tensorT &KS_Fock, const vecfuncT &HF_nemo, const tensorT &HF_Fock) constmadness::OEP
compute_coulomb_potential(const vecfuncT &nemo, vecfuncT &Jnemo) constmadness::OEPinline
compute_cphf_parallel_term(const size_t iatom, const int iaxis) constmadness::Nemo
compute_dcep_correction(const real_function_3d &dcep_numerator_HF, const vecfuncT &nemoHF, const vecfuncT &nemoKS) constmadness::OEPinline
compute_delta_rho(const real_function_3d rho_HF, const real_function_3d rho_KS) constmadness::OEPinline
compute_density(const vecfuncT &nemo) constmadness::OEPinline
madness::Nemo::compute_density(const std::vector< Function< T, NDIM > > nemo) constmadness::NemoBaseinline
compute_E_first(const vecfuncT phi, const vecfuncT Jphi, const vecfuncT Kphi, const real_function_3d Vx) constmadness::OEPinline
compute_E_zeroth(const tensorT eigvals) constmadness::OEPinline
compute_energy(const vecfuncT &nemo, const double E_X) constmadness::OEPinline
compute_energy_regularized(const vecfuncT &nemo, const vecfuncT &Jnemo, const vecfuncT &Knemo, const vecfuncT &Unemo) constmadness::Nemoprotected
compute_energy_weighted_density_local(const vecfuncT &nemo, const tensorT &fock) constmadness::OEPinline
compute_exchange_energy_conv(const vecfuncT phi, const vecfuncT Kphi) constmadness::OEPinline
compute_exchange_energy_vir(const vecfuncT &nemo, const real_function_3d Vx) constmadness::OEPinline
compute_exchange_potential(const vecfuncT &nemo, vecfuncT &Knemo) constmadness::OEPinline
compute_fock_diagonal_elements(const Tensor< double > &KS_eigvals, const vecfuncT &phi, const vecfuncT &Kphi, const real_function_3d &Vx) constmadness::OEPinline
compute_fock_matrix(const vecfuncT &nemo, const tensorT &occ) constmadness::Nemo
compute_gradient(const real_function_3d &rhonemo, const Molecule &molecule) constmadness::NemoBase
compute_IR_intensities(const Tensor< double > &normalmodes, const vecfuncT &dens_pt) constmadness::Nemo
compute_kinetic_energy(const std::vector< Function< T, NDIM > > &nemo) constmadness::NemoBaseinline
compute_kinetic_energy1(const std::vector< Function< T, NDIM > > &nemo) constmadness::NemoBaseinline
compute_kinetic_energy1a(const std::vector< Function< T, NDIM > > &nemo) constmadness::NemoBaseinline
compute_kinetic_energy2(const std::vector< Function< T, NDIM > > &nemo) constmadness::NemoBaseinline
compute_mrks_correction(const real_function_3d &mrks_numerator_HF, const vecfuncT &nemoHF, const vecfuncT &nemoKS) constmadness::OEPinline
compute_nemo_potentials(const vecfuncT &nemo, vecfuncT &Jnemo, vecfuncT &Unemo) constmadness::OEPinline
madness::Nemo::compute_nemo_potentials(const vecfuncT &nemo, vecfuncT &Jnemo, vecfuncT &Knemo, vecfuncT &xcnemo, vecfuncT &pcmnemo, vecfuncT &Unemo) constmadness::Nemoprotected
compute_ocep_correction(const real_function_3d &ocep_numerator_HF, const vecfuncT &nemoHF, const vecfuncT &nemoKS, const tensorT &fockHF, const tensorT &fockKS) constmadness::OEPinline
compute_Pauli_kinetic_density(const vecfuncT &nemo) constmadness::OEPinline
compute_slater_potential(const vecfuncT &nemo) constmadness::OEPinline
compute_total_kinetic_density(const vecfuncT &nemo) constmadness::OEPinline
construct_nuclear_correlation_factor(const Molecule &molecule, const std::shared_ptr< PotentialManager > pm, const std::pair< std::string, double > ncf_parameter)madness::NemoBaseinline
coords_summadness::Nemomutableprivate
density() constmadness::QCPropertyInterfaceinlineprivatevirtual
do_ac() constmadness::Nemoinline
do_pcm() constmadness::Nemoinline
do_symmetry() constmadness::Nemoinline
get_ac() constmadness::Nemoinline
get_calc() constmadness::Nemoinline
get_coulomb_potential(const vecfuncT &psi) constmadness::Nemoprotected
get_final_potential() constmadness::OEPinline
get_ncf_ptr() constmadness::NemoBaseinline
get_param() constmadness::Nemoinline
get_pcm() constmadness::Nemoinline
get_reference() constmadness::OEPinline
get_symmetry_projector() constmadness::Nemoinline
gradient(const Tensor< double > &x)madness::Nemovirtual
help()madness::OEPinlinestatic
hessian(const Tensor< double > &x)madness::Nemo
invalidate_factors_and_potentials()madness::NemoBaseinlinevirtual
is_dft() constmadness::Nemoinline
iterate(const std::string model, const vecfuncT &HF_nemo, const tensorT &HF_eigvals, vecfuncT &KS_nemo, tensorT &KS_Fock, real_function_3d &Voep, const real_function_3d Vs) constmadness::OEP
kinetic_energy_potential(const vecfuncT &nemo) constmadness::Nemo
load_function(std::vector< Function< T, NDIM > > &f, const std::string name) constmadness::Nemoprotected
load_restartdata(Tensor< double > &fock)madness::OEP
localize(const vecfuncT &nemo, const double dconv, const bool randomize) constmadness::Nemoprotected
make_cphf_constant_term(const size_t iatom, const int iaxis, const vecfuncT &R2nemo, const real_function_3d &rhonemo) constmadness::Nemoprotected
make_ddensity(const real_function_3d &rhonemo, const int axis) constmadness::Nemo
make_density(const Tensor< double > &occ, const vecfuncT &nemo) constmadness::Nemo
make_density(const tensorT &occ, const vecfuncT &bra, const vecfuncT &ket, const bool refine=false) constmadness::Nemo
make_fock_operator() constmadness::OEPvirtual
make_incomplete_hessian() constmadness::Nemoprotected
make_incomplete_hessian_response_part(const std::vector< vecfuncT > &xi) constmadness::Nemoprotected
make_laplacian_density(const real_function_3d &rhonemo) constmadness::Nemo
make_plots(const real_function_3d &f, const std::string &name="function") constmadness::Nemoinlineprotected
make_sigma(const real_function_3d &rho1, const real_function_3d &rho2) constmadness::Nemo
molecule()madness::Nemoinlinevirtual
molecule() constmadness::Nemoinline
multipole_moment(const real_function_3d &density, const int l, const Molecule &molecule, const std::shared_ptr< NuclearCorrelationFactor > ncf=0) constmadness::QCPropertyInterfaceinlineprivatevirtual
name() constmadness::OEPinlinevirtual
ncfmadness::NemoBase
need_dcep_correction(const std::string &model) constmadness::OEPinline
need_mrks_correction(const std::string &model) constmadness::OEPinline
need_ocep_correction(const std::string &model) constmadness::OEPinline
need_recompute_factors_and_potentials(const double thresh) constmadness::NemoBaseinlinevirtual
Nemo(World &world, const commandlineparser &parser)madness::Nemo
NemoBase(World &w)madness::NemoBaseinline
no_cusp_density() constmadness::QCPropertyInterfaceinlineprivatevirtual
no_cusp_spindensity(const int spin) constmadness::QCPropertyInterfaceinlineprivatevirtual
normalize(std::vector< Function< T, NDIM > > &nemo, const Function< double, NDIM > metric=Function< double, NDIM >())madness::NemoBaseinlinestatic
nuclear_derivative(const real_function_3d &density, const Molecule &molecule, const std::shared_ptr< NuclearCorrelationFactor > ncf=0) constmadness::QCPropertyInterfaceinlineprivatevirtual
OEP(World &world, const commandlineparser &parser)madness::OEPinline
oep_parammadness::OEPprivate
orthonormalize(std::vector< Function< T, NDIM > > &nemo, const Function< double, NDIM > metric=Function< double, NDIM >(), const double trantol=FunctionDefaults< NDIM >::get_thresh() *0.01) constmadness::NemoBaseinline
output_calc_info_schema(const double &energy) constmadness::OEP
parammadness::Nemo
pcmmadness::Nemoprivate
poissonmadness::Nemoprotected
poperatorT typedefmadness::Nemoprivate
print_orbens(const tensorT orbens) constmadness::OEPinline
print_parameters()madness::OEPinlinestatic
print_parameters(std::vector< std::string > what) constmadness::OEPinline
provides_gradient() constmadness::Nemoinlinevirtual
purify_hessian(const Tensor< double > &hessian) constmadness::Nemo
Q2(const Tensor< T > &s)madness::NemoBaseinlinestatic
Rmadness::NemoBase
R_squaremadness::NemoBase
recompute_HF(const vecfuncT &HF_nemo) constmadness::OEP
referencemadness::OEPprivate
rotate_subspace(World &world, const tensorT &U, solverT &solver, int lo, int nfunc) constmadness::Nemoprotected
save_function(const std::vector< Function< T, NDIM > > &f, const std::string name) constmadness::Nemoprotected
save_restartdata(const Tensor< double > &fock) constmadness::OEP
selftest()madness::OEPvirtual
set_protocol(const double thresh)madness::Nemoinlineprotected
set_reference(const std::shared_ptr< Nemo > reference1)madness::OEPinline
smoothen(real_function_3d &f)madness::Nemoinlinestatic
solve(const vecfuncT &HF_nemo)madness::OEP
madness::Nemo::solve(const SCFProtocol &proto)madness::Nemoprotected
solve_cphf(const size_t iatom, const int iaxis, const Tensor< double > fock, const vecfuncT &guess, const vecfuncT &rhsconst, const Tensor< double > incomplete_hessian, const vecfuncT &parallel, const SCFProtocol &p, const std::string &xc_data) constmadness::Nemo
spindensity(const int spin) constmadness::QCPropertyInterfaceinlineprivatevirtual
symmetry_projectormadness::Nemoprotected
test_gradient(Tensor< double > &x, double value_precision, bool doprint=true)madness::OptimizationTargetInterface
trantol() constmadness::Nemoinlineprotected
value()madness::OEPinlinevirtual
value(const Tensor< double > &x)madness::OEPinlinevirtual
value_and_gradient(const Tensor< double > &x, double &value, Tensor< double > &gradient)madness::OptimizationTargetInterfaceinlinevirtual
Vfinalmadness::OEPprivate
worldmadness::NemoBase
~NemoBase()madness::NemoBaseinlinevirtual
~OptimizationTargetInterface()madness::OptimizationTargetInterfaceinlinevirtual