madness::Solver< T, NDIM > Class Template Reference

The main class of the periodic DFT solver

. More...

#include <solver.h>

Classes
struct	GuessDensity

Public Member Functions
void	START_TIMER (World &world)
void	END_TIMER (World &world, const char *msg)
	Solver (World &world, const std::string &filename)
void	init (const std::string &filename)
std::vector< KPoint >	genkmesh (unsigned int ngridk0, unsigned ngridk1, unsigned int ngridk2, double koffset0, double koffset1, double koffset2, double R)
void	save_orbitals ()
void	load_orbitals ()
void	make_nuclear_potential_impl ()
void	make_nuclear_charge_density_impl ()
void	make_nuclear_potential ()
template<typename Q >
void	test_periodicity (const Function< Q, 3 > &f)
rfunctionT	make_lda_potential (World &world, const rfunctionT &arho, const rfunctionT &brho, const rfunctionT &adelrhosq, const rfunctionT &bdelrhosq)
vecfuncT	project_ao_basis (World &world, KPoint kpt)
	Solver (World &world, rfunctionT vnucrhon, vecfuncT phisa, vecfuncT phisb, std::vector< T > eigsa, std::vector< T > eigsb, ElectronicStructureParams params, MolecularEntity mentity)
void	initial_guess ()
	Initializes alpha and beta mos, occupation numbers, eigenvalues. More...
	Solver (World &world, const rfunctionT &vnucrhon, const vecfuncT &phis, const std::vector< T > &eigs, const ElectronicStructureParams &params, MolecularEntity mentity)
	Solver (World &world, rfunctionT vnucrhon, vecfuncT phis, std::vector< T > eigs, std::vector< KPoint > kpoints, std::vector< double > occs, ElectronicStructureParams params, MolecularEntity mentity)
virtual	~Solver ()
void	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)
rfunctionT	compute_rho_slow (const vecfuncT &phis, std::vector< KPoint > kpoints, std::vector< double > occs)
	Compute the electronic density for either a molecular or periodic system. More...
rfunctionT	compute_rho (const vecfuncT &phis, std::vector< KPoint > kpoints, std::vector< double > occs)
std::vector< poperatorT >	make_bsh_operators (const std::vector< T > &eigs)
double	calculate_kinetic_energy ()
void	apply_potential (vecfuncT &pfuncsa, vecfuncT &pfuncsb, const vecfuncT &phisa, const vecfuncT &phisb, const rfunctionT &rhoa, const rfunctionT &rhob, const rfunctionT &rho)
	Applies the LDA effective potential to each orbital. Currently only lda and spin-polarized is not implemented. More...
void	apply_hf_exchange3 (vecfuncT &phisa, vecfuncT &phisb, vecfuncT &funcsa, vecfuncT &funcsb, double &xc)
KPoint	find_kpt_from_orb (unsigned int idx)
void	apply_hf_exchange4 (vecfuncT &phisa, vecfuncT &phisb, vecfuncT &funcsa, vecfuncT &funcsb, double &xc)
void	apply_hf_exchange (vecfuncT &phisa, vecfuncT &phisb, vecfuncT &funcsa, vecfuncT &funcsb)
void	reproject ()
void	solve ()
ctensorT	matrix_exponential (const ctensorT &A)
template<typename Q >
void	print_tensor2d (ostream &os, Tensor< Q > t)
void	print_potential_matrix_eigs (const vecfuncT &wf, const vecfuncT &vwf)
void	print_fock_matrix_eigs (const vecfuncT &wf, const vecfuncT &vwf, KPoint kpoint)
void	do_rhs (vecfuncT &wf, vecfuncT &vwf, std::vector< KPoint > kpoints, std::vector< T > &alpha, std::vector< double > &eigs)
void	do_rhs_simple (vecfuncT &wf, vecfuncT &vwf, std::vector< KPoint > kpoints, std::vector< T > &alpha, std::vector< double > &eigs)
tensor_complex	make_kinetic_matrix (World &world, const vector_complex_function_3d &v, const KPoint &k)
tensorT	build_fock_matrix (vecfuncT &psi, vecfuncT &vpsi, KPoint kpoint)
void	gram_schmidt (vecfuncT &f, KPoint kpoint)
tensorT	Q3 (const tensorT &s)
	Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors. More...
ctensorT	csqrt (const ctensorT &s, double tol=1e-8)
	Computes matrix square root (not used any more?) More...
void	orthonormalize (vecfuncT &wf, KPoint kpoint)
vecfuncT	compute_residual (const vecfuncT &awfs, const vecfuncT &bwfs)
void	update_orbitals (vecfuncT &awfs, vecfuncT &bwfs, std::vector< KPoint > kpoints)
void	step_restriction (vecfuncT &owfs, vecfuncT &nwfs, int aorb)
void	fix_occupations (const std::vector< T > &eps, std::vector< double > &occs)

Public Attributes
double	ttt
double	sss

Detailed Description

template<typename T, int NDIM>
class madness::Solver< T, NDIM >

The main class of the periodic DFT solver

.

Constructor & Destructor Documentation

template<typename T, int NDIM>

madness::Solver< T, NDIM >::Solver ( World &  world, const std::string &  filename  )

inline

References madness::BC_PERIODIC, madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::make_nuclear_potential(), madness::ElectronicStructureParams::periodic, madness::ElectronicStructureParams::restart, and madness::FunctionDefaults< NDIM >::set_bc().

template<typename T, int NDIM>

madness::Solver< T, NDIM >::Solver ( World &  world, rfunctionT  vnucrhon, vecfuncT  phisa, vecfuncT  phisb, std::vector< T >  eigsa, std::vector< T >  eigsb, ElectronicStructureParams  params, MolecularEntity  mentity  )

inline

References madness::apply(), madness::copy(), madness::ElectronicStructureParams::ispotential, madness::ElectronicStructureParams::lo, and madness::ElectronicStructureParams::thresh.

template<typename T, int NDIM>

madness::Solver< T, NDIM >::Solver ( World &  world, const rfunctionT &  vnucrhon, const vecfuncT &  phis, const std::vector< T > &  eigs, const ElectronicStructureParams &  params, MolecularEntity  mentity  )

inline

References madness::apply(), madness::copy(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::ElectronicStructureParams::ispotential, madness::ElectronicStructureParams::lo, madness::ElectronicStructureParams::periodic, and madness::ElectronicStructureParams::thresh.

template<typename T, int NDIM>

madness::Solver< T, NDIM >::Solver ( World &  world, rfunctionT  vnucrhon, vecfuncT  phis, std::vector< T >  eigs, std::vector< KPoint >  kpoints, std::vector< double >  occs, ElectronicStructureParams  params, MolecularEntity  mentity  )

inline

References madness::apply(), madness::copy(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::ElectronicStructureParams::ispotential, madness::ElectronicStructureParams::lo, madness::ElectronicStructureParams::periodic, and madness::ElectronicStructureParams::thresh.

template<typename T, int NDIM>

virtual madness::Solver< T, NDIM >::~Solver ( )

inlinevirtual

Member Function Documentation

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::apply_hf_exchange ( vecfuncT &  phisa, vecfuncT &  phisb, vecfuncT &  funcsa, vecfuncT &  funcsb  )

inline

References madness::abs(), madness::apply(), madness::conj(), madness::f, madness::ElectronicStructureParams::lo, and madness::Function< T, NDIM >::norm2().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::apply_hf_exchange3 ( vecfuncT &  phisa, vecfuncT &  phisb, vecfuncT &  funcsa, vecfuncT &  funcsb, double &  xc  )

inline

References madness::apply(), madness::inner(), madness::real(), and madness::Function< T, NDIM >::truncate().

Referenced by madness::Solver< T, NDIM >::apply_potential().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::apply_hf_exchange4 ( vecfuncT &  phisa, vecfuncT &  phisb, vecfuncT &  funcsa, vecfuncT &  funcsb, double &  xc  )

inline

References madness::apply(), madness::conj(), madness::Solver< T, NDIM >::find_kpt_from_orb(), madness::inner(), madness::ElectronicStructureParams::L, madness::ElectronicStructureParams::lo, madness::real(), madness::Function< T, NDIM >::truncate(), and madness::vec().

Referenced by madness::Solver< T, NDIM >::apply_potential().

template<typename T, int NDIM>

tensorT madness::Solver< T, NDIM >::build_fock_matrix ( vecfuncT &  psi, vecfuncT &  vpsi, KPoint  kpoint  )

inline

References madness::conj_transpose(), madness::Solver< T, NDIM >::END_TIMER(), madness::WorldGopInterface::fence(), madness::World::gop, madness::Solver< T, NDIM >::make_kinetic_matrix(), madness::matrix_inner(), madness::ElectronicStructureParams::periodic, potential(), madness::print(), psi(), madness::World::rank(), and madness::Solver< T, NDIM >::START_TIMER().

Referenced by madness::Solver< T, NDIM >::do_rhs(), and madness::Solver< T, NDIM >::do_rhs_simple().

template<typename T, int NDIM>

double madness::Solver< T, NDIM >::calculate_kinetic_energy ( )

inline

References madness::inner(), madness::ElectronicStructureParams::periodic, madness::real(), and madness::ElectronicStructureParams::spinpol.

Referenced by madness::Solver< T, NDIM >::apply_potential().

template<typename T, int NDIM>

vecfuncT madness::Solver< T, NDIM >::compute_residual ( const vecfuncT &  awfs, const vecfuncT &  bwfs  )

inline

References madness::ElectronicStructureParams::spinpol, and madness::sub().

Referenced by madness::Solver< T, NDIM >::update_orbitals().

template<typename T, int NDIM>

rfunctionT madness::Solver< T, NDIM >::compute_rho ( const vecfuncT &  phis, std::vector< KPoint >  kpoints, std::vector< double >  occs  )

inline

References madness::abssq(), madness::compress(), madness::Function< T, NDIM >::compress(), madness::WorldGopInterface::fence(), madness::Function< T, NDIM >::gaxpy(), madness::World::gop, madness::norm2s(), madness::World::rank(), madness::reconstruct(), madness::Function< T, NDIM >::truncate(), and madness::KPoint::weight().

Referenced by madness::Solver< T, NDIM >::solve().

template<typename T, int NDIM>

ctensorT madness::Solver< T, NDIM >::csqrt ( const ctensorT &  s, double  tol = 1e-8  )

inline

Computes matrix square root (not used any more?)

References c, m, MADNESS_EXCEPTION, madness::print(), sqrt(), and madness::syev().

Referenced by madness::Solver< T, NDIM >::orthonormalize().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::do_rhs ( vecfuncT &  wf, vecfuncT &  vwf, std::vector< KPoint >  kpoints, std::vector< T > &  alpha, std::vector< double > &  eigs  )

inline

References madness::arg(), madness::Solver< T, NDIM >::build_fock_matrix(), c, madness::ElectronicStructureParams::canon, madness::conj_transpose(), madness::copy(), mpfr::exp(), mpfr::fabs(), madness::gaxpy(), madness::inner(), is_equal(), madness::Solver< T, NDIM >::matrix_exponential(), madness::matrix_inner(), max, mpfr::min(), madness::ElectronicStructureParams::periodic, madness::print(), madness::ElectronicStructureParams::print_matrices, madness::World::rank(), madness::real(), rot, madness::World::size(), madness::sygv(), std::tr1::T(), madness::ElectronicStructureParams::thresh, thresh, and madness::transform().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::do_rhs_simple ( vecfuncT &  wf, vecfuncT &  vwf, std::vector< KPoint >  kpoints, std::vector< T > &  alpha, std::vector< double > &  eigs  )

inline

References madness::arg(), madness::Solver< T, NDIM >::build_fock_matrix(), madness::conj_transpose(), madness::copy(), mpfr::exp(), mpfr::fabs(), madness::inner(), is_equal(), madness::Solver< T, NDIM >::matrix_exponential(), madness::matrix_inner(), max, mpfr::min(), madness::ElectronicStructureParams::periodic, madness::print(), madness::ElectronicStructureParams::print_matrices, madness::World::rank(), madness::real(), rot, madness::World::size(), madness::ElectronicStructureParams::solver, madness::sygv(), std::tr1::T(), madness::ElectronicStructureParams::thresh, thresh, and madness::transform().

Referenced by madness::Solver< T, NDIM >::solve().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::END_TIMER ( World &  world, const char *  msg  )

inline

References madness::World::rank(), madness::Solver< T, NDIM >::sss, madness::Solver< T, NDIM >::ttt, and madness::wall_time().

Referenced by madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::build_fock_matrix(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::print_fock_matrix_eigs(), madness::Solver< T, NDIM >::print_potential_matrix_eigs(), and madness::Solver< T, NDIM >::solve().

template<typename T, int NDIM>

KPoint madness::Solver< T, NDIM >::find_kpt_from_orb ( unsigned int  idx )

inline

References MADNESS_EXCEPTION.

Referenced by madness::Solver< T, NDIM >::apply_hf_exchange4().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::fix_occupations ( const std::vector< T > &  eps, std::vector< double > &  occs  )

inline

References mpfr::fabs(), madness::ElectronicStructureParams::ncharge, madness::stheta_fd(), and madness::ElectronicStructureParams::swidth.

template<typename T, int NDIM>

std::vector<KPoint> madness::Solver< T, NDIM >::genkmesh ( unsigned int  ngridk0, unsigned  ngridk1, unsigned int  ngridk2, double  koffset0, double  koffset1, double  koffset2, double  R  )

inline

References k, madness::constants::pi, and weight().

Referenced by madness::Solver< T, NDIM >::init().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::gram_schmidt ( vecfuncT &  f, KPoint  kpoint  )

inline

References madness::inner(), and madness::norm2().

Referenced by madness::Solver< T, NDIM >::load_orbitals(), and madness::Solver< T, NDIM >::update_orbitals().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::init ( const std::string &  filename )

inline

References madness::ElectronicStructureParams::basis, madness::WorldGopInterface::broadcast_serializable(), MolecularEntity::center(), madness::ElectronicStructureParams::centered, madness::ElectronicStructureParams::fractional, madness::Solver< T, NDIM >::genkmesh(), madness::World::gop, madness::ElectronicStructureParams::koffset0, madness::ElectronicStructureParams::koffset1, madness::ElectronicStructureParams::koffset2, madness::ElectronicStructureParams::L, madness::Solver< T, NDIM >::load_orbitals(), madness::ElectronicStructureParams::nbands, madness::ElectronicStructureParams::ncharge, madness::ElectronicStructureParams::nelec, madness::ElectronicStructureParams::nempty, madness::ElectronicStructureParams::ngridk0, madness::ElectronicStructureParams::ngridk1, madness::ElectronicStructureParams::ngridk2, madness::ElectronicStructureParams::periodic, madness::constants::pi, madness::World::rank(), MolecularEntity::read_file(), madness::ElectronicStructureParams::read_file(), madness::AtomicBasisSet::read_file(), madness::ElectronicStructureParams::restart, madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::ElectronicStructureParams::thresh, MolecularEntity::total_nuclear_charge(), madness::vec(), madness::ElectronicStructureParams::waveorder, and madness::KPoint::weight().

Referenced by madness::Solver< T, NDIM >::Solver().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::initial_guess ( )

inline

Initializes alpha and beta mos, occupation numbers, eigenvalues.

References madness::apply(), c, madness::compress(), madness::conj_transpose(), madness::Solver< T, NDIM >::END_TIMER(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::ElectronicStructureParams::L, madness::ElectronicStructureParams::lo, MADNESS_EXCEPTION, madness::Solver< T, NDIM >::make_lda_potential(), madness::matrix_inner(), madness::ElectronicStructureParams::nbands, madness::AtomicBasisSet::nbf(), madness::ElectronicStructureParams::ncharge, madness::normalize(), op(), madness::ElectronicStructureParams::periodic, madness::plot_line(), madness::plotdx(), potential(), madness::print(), madness::Solver< T, NDIM >::project_ao_basis(), madness::World::rank(), madness::real(), madness::reconstruct(), madness::Function< T, NDIM >::reconstruct(), madness::ElectronicStructureParams::restart, madness::Function< T, NDIM >::scale(), madness::Solver< T, NDIM >::START_TIMER(), madness::syev(), madness::sygv(), madness::ElectronicStructureParams::thresh, madness::Function< T, NDIM >::trace(), madness::transform(), and madness::truncate().

Referenced by madness::Solver< T, NDIM >::Solver().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::load_orbitals ( )

inline

References madness::WorldGopInterface::fence(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, madness::Solver< T, NDIM >::gram_schmidt(), k, madness::project(), madness::reconstruct(), madness::ElectronicStructureParams::spinpol, and thresh.

Referenced by madness::Solver< T, NDIM >::init().

template<typename T, int NDIM>

std::vector<poperatorT> madness::Solver< T, NDIM >::make_bsh_operators ( const std::vector< T > &  eigs )

inline

References madness::FunctionDefaults< NDIM >::get_thresh(), madness::ElectronicStructureParams::lo, madness::World::rank(), sqrt(), and std::tr1::T().

Referenced by madness::Solver< T, NDIM >::solve().

template<typename T, int NDIM>

tensor_complex madness::Solver< T, NDIM >::make_kinetic_matrix ( World &  world, const vector_complex_function_3d &  v, const KPoint &  k  )

inline

References madness::apply(), std::tr1::f1, std::tr1::f2, std::tr1::f3, I(), and madness::matrix_inner().

Referenced by madness::Solver< T, NDIM >::build_fock_matrix().

template<typename T, int NDIM>

rfunctionT madness::Solver< T, NDIM >::make_lda_potential ( World &  world, const rfunctionT &  arho, const rfunctionT &  brho, const rfunctionT &  adelrhosq, const rfunctionT &  bdelrhosq  )

inline

References madness::copy(), and madness::Function< T, NDIM >::unaryop().

Referenced by madness::Solver< T, NDIM >::initial_guess().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::make_nuclear_charge_density_impl ( )

inline

References madness::apply(), MolecularEntity::get_atom(), madness::ElectronicStructureParams::L, MolecularEntity::natom(), madness::ElectronicStructureParams::periodic, madness::print(), madness::World::rank(), madness::ElectronicStructureParams::thresh, thresh, madness::Function< T, NDIM >::trace(), madness::wall_time(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Referenced by madness::Solver< T, NDIM >::make_nuclear_potential().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::make_nuclear_potential ( )

inline

References madness::FunctionDefaults< NDIM >::get_cell(), madness::ElectronicStructureParams::ispotential, madness::ElectronicStructureParams::lo, madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), madness::Solver< T, NDIM >::make_nuclear_potential_impl(), madness::print(), and madness::World::rank().

Referenced by madness::Solver< T, NDIM >::reproject(), and madness::Solver< T, NDIM >::Solver().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::make_nuclear_potential_impl ( )

inline

References madness::copy(), madness::ElectronicStructureParams::thresh, and madness::Function< T, NDIM >::thresh().

Referenced by madness::Solver< T, NDIM >::make_nuclear_potential().

template<typename T, int NDIM>

ctensorT madness::Solver< T, NDIM >::matrix_exponential ( const ctensorT &  A )

inline

References B, madness::inner(), k, and madness::scale().

Referenced by madness::Solver< T, NDIM >::do_rhs(), and madness::Solver< T, NDIM >::do_rhs_simple().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::orthonormalize ( vecfuncT &  wf, KPoint  kpoint  )

inline

References madness::Solver< T, NDIM >::csqrt(), madness::matrix_inner(), madness::print(), madness::ElectronicStructureParams::thresh, and madness::transform().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::print_fock_matrix_eigs ( const vecfuncT &  wf, const vecfuncT &  vwf, KPoint  kpoint  )

inline

References c, madness::conj_transpose(), madness::Solver< T, NDIM >::END_TIMER(), madness::WorldGopInterface::fence(), madness::World::gop, madness::matrix_inner(), madness::ElectronicStructureParams::periodic, potential(), madness::print(), madness::World::rank(), madness::Solver< T, NDIM >::START_TIMER(), madness::syev(), and madness::sygv().

Referenced by madness::Solver< T, NDIM >::solve().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::print_potential_matrix_eigs ( const vecfuncT &  wf, const vecfuncT &  vwf  )

inline

References madness::Solver< T, NDIM >::END_TIMER(), madness::WorldGopInterface::fence(), madness::World::gop, madness::matrix_inner(), potential(), madness::print(), madness::World::rank(), madness::Solver< T, NDIM >::START_TIMER(), and madness::sygv().

template<typename T, int NDIM>

template<typename Q >

void madness::Solver< T, NDIM >::print_tensor2d ( ostream &  os, Tensor< Q >  t  )

inline

template<typename T, int NDIM>

vecfuncT madness::Solver< T, NDIM >::project_ao_basis ( World &  world, KPoint  kpt  )

inline

References madness::WorldGopInterface::fence(), madness::AtomicBasisSet::get_atomic_basis_function(), madness::World::gop, madness::ElectronicStructureParams::L, and madness::AtomicBasisSet::nbf().

Referenced by madness::Solver< T, NDIM >::initial_guess().

template<typename T, int NDIM>

tensorT madness::Solver< T, NDIM >::Q3 ( const tensorT &  s )

inline

Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors.

References madness::inner().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::reproject ( )

inline

References madness::WorldGopInterface::fence(), madness::World::gop, madness::Solver< T, NDIM >::make_nuclear_potential(), madness::normalize(), madness::project(), madness::World::rank(), madness::reconstruct(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::ElectronicStructureParams::spinpol, madness::ElectronicStructureParams::thresh, madness::truncate(), and madness::ElectronicStructureParams::waveorder.

Referenced by madness::Solver< T, NDIM >::solve().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::save_orbitals ( )

inline

References madness::ElectronicStructureParams::nio, and madness::ElectronicStructureParams::spinpol.

Referenced by madness::Solver< T, NDIM >::solve().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::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  )

inline

References k, madness::ElectronicStructureParams::ncharge, and madness::World::rank().

Referenced by madness::Solver< T, NDIM >::solve().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::solve ( )

inline

References madness::apply(), madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::compute_rho(), madness::Solver< T, NDIM >::do_rhs_simple(), madness::Solver< T, NDIM >::END_TIMER(), madness::FunctionDefaults< NDIM >::get_cell(), madness::Solver< T, NDIM >::make_bsh_operators(), madness::matrix_inner(), madness::ElectronicStructureParams::maxits, madness::norm2s(), madness::plotdx(), madness::ElectronicStructureParams::plotorbs, madness::print(), madness::Solver< T, NDIM >::print_fock_matrix_eigs(), madness::World::rank(), madness::ElectronicStructureParams::rcriterion, madness::Solver< T, NDIM >::reproject(), madness::Solver< T, NDIM >::save_orbitals(), madness::scale(), madness::Solver< T, NDIM >::set_occs2(), madness::World::size(), madness::ElectronicStructureParams::spinpol, madness::Solver< T, NDIM >::START_TIMER(), madness::syev(), madness::ElectronicStructureParams::thresh, madness::Function< T, NDIM >::trace(), and madness::Solver< T, NDIM >::update_orbitals().

Referenced by main().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::START_TIMER ( World &  world )

inline

References madness::WorldGopInterface::fence(), madness::World::gop, and madness::wall_time().

Referenced by madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::build_fock_matrix(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::print_fock_matrix_eigs(), madness::Solver< T, NDIM >::print_potential_matrix_eigs(), and madness::Solver< T, NDIM >::solve().

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::step_restriction ( vecfuncT &  owfs, vecfuncT &  nwfs, int  aorb  )

inline

References madness::gaxpy(), madness::print(), madness::World::rank(), and madness::ElectronicStructureParams::sd.

Referenced by madness::Solver< T, NDIM >::update_orbitals().

template<typename T, int NDIM>

template<typename Q >

void madness::Solver< T, NDIM >::test_periodicity ( const Function< Q, 3 > &  f )

inline

References delta, madness::f, and madness::ElectronicStructureParams::L.

template<typename T, int NDIM>

void madness::Solver< T, NDIM >::update_orbitals ( vecfuncT &  awfs, vecfuncT &  bwfs, std::vector< KPoint >  kpoints  )

inline

References madness::Solver< T, NDIM >::compute_residual(), madness::Solver< T, NDIM >::gram_schmidt(), madness::ElectronicStructureParams::maxsub, madness::norm2(), madness::ElectronicStructureParams::solver, madness::ElectronicStructureParams::spinpol, madness::Solver< T, NDIM >::step_restriction(), and madness::Subspace< T, NDIM >::update_subspace().

Referenced by madness::Solver< T, NDIM >::solve().

Member Data Documentation

template<typename T, int NDIM>

double madness::Solver< T, NDIM >::sss

Referenced by madness::Solver< T, NDIM >::END_TIMER().

template<typename T, int NDIM>

double madness::Solver< T, NDIM >::ttt

Referenced by madness::Solver< T, NDIM >::END_TIMER().

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The documentation for this class was generated from the following file:

• solver.h