MADNESS 0.10.1
madness::Solver< T, NDIM > Member List

This is the complete list of members for madness::Solver< T, NDIM >, including all inherited members.

_aobasismadness::Solver< T, NDIM >private
_aobasisfmadness::Solver< T, NDIM >private
_copmadness::Solver< T, NDIM >private
_eigFmadness::Solver< T, NDIM >private
_eigsamadness::Solver< T, NDIM >private
_eigsbmadness::Solver< T, NDIM >private
_itmadness::Solver< T, NDIM >private
_kmeshFmadness::Solver< T, NDIM >private
_kpointsmadness::Solver< T, NDIM >private
_matFmadness::Solver< T, NDIM >private
_maxthreshmadness::Solver< T, NDIM >private
_mentitymadness::Solver< T, NDIM >private
_naomadness::Solver< T, NDIM >private
_occsamadness::Solver< T, NDIM >private
_occsbmadness::Solver< T, NDIM >private
_outputFmadness::Solver< T, NDIM >private
_paramsmadness::Solver< T, NDIM >private
_phisamadness::Solver< T, NDIM >private
_phisbmadness::Solver< T, NDIM >private
_residualmadness::Solver< T, NDIM >private
_rhomadness::Solver< T, NDIM >private
_rhoamadness::Solver< T, NDIM >private
_rhobmadness::Solver< T, NDIM >private
_subspacemadness::Solver< T, NDIM >private
_vnucmadness::Solver< T, NDIM >private
_vnucrhonmadness::Solver< T, NDIM >private
_worldmadness::Solver< T, NDIM >private
apply_hf_exchange(vecfuncT &phisa, vecfuncT &phisb, vecfuncT &funcsa, vecfuncT &funcsb)madness::Solver< T, NDIM >inline
apply_hf_exchange3(vecfuncT &phisa, vecfuncT &phisb, vecfuncT &funcsa, vecfuncT &funcsb, double &xc)madness::Solver< T, NDIM >inline
apply_hf_exchange4(vecfuncT &phisa, vecfuncT &phisb, vecfuncT &funcsa, vecfuncT &funcsb, double &xc)madness::Solver< T, NDIM >inline
apply_potential(vecfuncT &pfuncsa, vecfuncT &pfuncsb, const vecfuncT &phisa, const vecfuncT &phisb, const rfunctionT &rhoa, const rfunctionT &rhob, const rfunctionT &rho)madness::Solver< T, NDIM >inline
build_fock_matrix(vecfuncT &psi, vecfuncT &vpsi, KPoint kpoint)madness::Solver< T, NDIM >inline
calculate_kinetic_energy()madness::Solver< T, NDIM >inline
compute_residual(const vecfuncT &awfs, const vecfuncT &bwfs)madness::Solver< T, NDIM >inline
compute_rho(const vecfuncT &phis, std::vector< KPoint > kpoints, std::vector< double > occs)madness::Solver< T, NDIM >inline
compute_rho_slow(const vecfuncT &phis, std::vector< KPoint > kpoints, std::vector< double > occs)madness::Solver< T, NDIM >inline
csqrt(const ctensorT &s, double tol=1e-8)madness::Solver< T, NDIM >inline
ctensorT typedefmadness::Solver< T, NDIM >private
do_rhs(vecfuncT &wf, vecfuncT &vwf, std::vector< KPoint > kpoints, std::vector< T > &alpha, std::vector< double > &eigs)madness::Solver< T, NDIM >inline
do_rhs_simple(vecfuncT &wf, vecfuncT &vwf, std::vector< KPoint > kpoints, std::vector< T > &alpha, std::vector< double > &eigs)madness::Solver< T, NDIM >inline
END_TIMER(World &world, const char *msg)madness::Solver< T, NDIM >inline
factoryT typedefmadness::Solver< T, NDIM >private
find_kpt_from_orb(unsigned int idx)madness::Solver< T, NDIM >inline
fix_occupations(const std::vector< T > &eps, std::vector< double > &occs)madness::Solver< T, NDIM >inline
functionT typedefmadness::Solver< T, NDIM >private
genkmesh(unsigned int ngridk0, unsigned ngridk1, unsigned int ngridk2, double koffset0, double koffset1, double koffset2, double R)madness::Solver< T, NDIM >inline
gram_schmidt(vecfuncT &f, KPoint kpoint)madness::Solver< T, NDIM >inline
init(const std::string &filename)madness::Solver< T, NDIM >inline
initial_guess()madness::Solver< T, NDIM >inline
kvecT typedefmadness::Solver< T, NDIM >private
load_orbitals()madness::Solver< T, NDIM >inline
make_bsh_operators(const std::vector< T > &eigs)madness::Solver< T, NDIM >inline
make_kinetic_matrix(World &world, const vector_complex_function_3d &v, const KPoint &k)madness::Solver< T, NDIM >inline
make_lda_potential(World &world, const rfunctionT &arho, const rfunctionT &brho, const rfunctionT &adelrhosq, const rfunctionT &bdelrhosq)madness::Solver< T, NDIM >inline
make_nuclear_charge_density_impl()madness::Solver< T, NDIM >inline
make_nuclear_potential()madness::Solver< T, NDIM >inline
make_nuclear_potential_impl()madness::Solver< T, NDIM >inline
matrix_exponential(const ctensorT &A)madness::Solver< T, NDIM >inline
operatorT typedefmadness::Solver< T, NDIM >private
orthonormalize(vecfuncT &wf, KPoint kpoint)madness::Solver< T, NDIM >inline
pairvecfuncT typedefmadness::Solver< T, NDIM >private
poperatorT typedefmadness::Solver< T, NDIM >private
print_fock_matrix_eigs(const vecfuncT &wf, const vecfuncT &vwf, KPoint kpoint)madness::Solver< T, NDIM >inline
print_potential_matrix_eigs(const vecfuncT &wf, const vecfuncT &vwf)madness::Solver< T, NDIM >inline
print_tensor2d(ostream &os, Tensor< Q > t)madness::Solver< T, NDIM >inline
project_ao_basis(World &world, KPoint kpt)madness::Solver< T, NDIM >inline
Q3(const tensorT &s)madness::Solver< T, NDIM >inline
reproject()madness::Solver< T, NDIM >inline
rfactoryT typedefmadness::Solver< T, NDIM >private
rfunctionT typedefmadness::Solver< T, NDIM >private
rtensorT typedefmadness::Solver< T, NDIM >private
save_orbitals()madness::Solver< T, NDIM >inline
set_occs2(const std::vector< KPoint > &kpoints, const std::vector< double > &eigsa, const std::vector< double > &eigsb, std::vector< double > &occsa, std::vector< double > &occsb)madness::Solver< T, NDIM >inline
solve()madness::Solver< T, NDIM >inline
Solver(World &world, const std::string &filename)madness::Solver< T, NDIM >inline
Solver(World &world, rfunctionT vnucrhon, vecfuncT phisa, vecfuncT phisb, std::vector< T > eigsa, std::vector< T > eigsb, ElectronicStructureParams params, MolecularEntity mentity)madness::Solver< T, NDIM >inline
Solver(World &world, const rfunctionT &vnucrhon, const vecfuncT &phis, const std::vector< T > &eigs, const ElectronicStructureParams &params, MolecularEntity mentity)madness::Solver< T, NDIM >inline
Solver(World &world, rfunctionT vnucrhon, vecfuncT phis, std::vector< T > eigs, std::vector< KPoint > kpoints, std::vector< double > occs, ElectronicStructureParams params, MolecularEntity mentity)madness::Solver< T, NDIM >inline
sssmadness::Solver< T, NDIM >
START_TIMER(World &world)madness::Solver< T, NDIM >inline
step_restriction(vecfuncT &owfs, vecfuncT &nwfs, int aorb)madness::Solver< T, NDIM >inline
subspaceT typedefmadness::Solver< T, NDIM >private
tensorT typedefmadness::Solver< T, NDIM >private
test_periodicity(const Function< Q, 3 > &f)madness::Solver< T, NDIM >inline
tttmadness::Solver< T, NDIM >
update_orbitals(vecfuncT &awfs, vecfuncT &bwfs, std::vector< KPoint > kpoints)madness::Solver< T, NDIM >inline
valueT typedefmadness::Solver< T, NDIM >private
vecfuncT typedefmadness::Solver< T, NDIM >private
vecsubspaceT typedefmadness::Solver< T, NDIM >private
vectensorT typedefmadness::Solver< T, NDIM >private
~Solver()madness::Solver< T, NDIM >inlinevirtual