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

The main class of the periodic DFT solver. More...

#include <solver.h>

Collaboration diagram for madness::Solver< T, NDIM >:

Classes
struct	GuessDensity

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

Public Attributes
double	sss
double	ttt

Private Types
typedef Tensor< std::complex< double > >	ctensorT
typedef FunctionFactory< valueT, NDIM >	factoryT
typedef Function< valueT, NDIM >	functionT
typedef Vector< double, NDIM >	kvecT
typedef SeparatedConvolution< T, 3 >	operatorT
typedef std::pair< vecfuncT, vecfuncT >	pairvecfuncT
typedef std::shared_ptr< operatorT>	poperatorT
typedef FunctionFactory< T, NDIM >	rfactoryT
typedef Function< T, NDIM >	rfunctionT
typedef Tensor< double >	rtensorT
typedef std::vector< pairvecfuncT >	subspaceT
typedef Tensor< valueT >	tensorT
typedef std::complex< T >	valueT
typedef std::vector< functionT >	vecfuncT
typedef std::vector< subspaceT >	vecsubspaceT
typedef std::vector< tensorT >	vectensorT

Private Attributes
AtomicBasisSet	_aobasis
cvecfuncT	_aobasisf
SeparatedConvolution< T, NDIM > *	_cop
std::ofstream	_eigF
std::vector< T >	_eigsa
std::vector< T >	_eigsb
int	_it
std::ofstream	_kmeshF
std::vector< KPoint >	_kpoints
std::ofstream	_matF
double	_maxthresh
MolecularEntity	_mentity
int	_nao
std::vector< double >	_occsa
std::vector< double >	_occsb
std::ofstream	_outputF
ElectronicStructureParams	_params
vecfuncT	_phisa
vecfuncT	_phisb
double	_residual
rfunctionT	_rho
rfunctionT	_rhoa
rfunctionT	_rhob
Subspace< T, NDIM > *	_subspace
rfunctionT	_vnuc
rfunctionT	_vnucrhon
World &	_world

Detailed Description

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

The main class of the periodic DFT solver.

Member Typedef Documentation

ctensorT

template<typename T , int NDIM>

typedef Tensor<std::complex<double> > madness::Solver< T, NDIM >::ctensorT

private

factoryT

template<typename T , int NDIM>

typedef FunctionFactory<valueT,NDIM> madness::Solver< T, NDIM >::factoryT

private

functionT

template<typename T , int NDIM>

typedef Function<valueT,NDIM> madness::Solver< T, NDIM >::functionT

private

kvecT

template<typename T , int NDIM>

typedef Vector<double,NDIM> madness::Solver< T, NDIM >::kvecT

private

operatorT

template<typename T , int NDIM>

typedef SeparatedConvolution<T,3> madness::Solver< T, NDIM >::operatorT

private

pairvecfuncT

template<typename T , int NDIM>

typedef std::pair<vecfuncT,vecfuncT> madness::Solver< T, NDIM >::pairvecfuncT

private

poperatorT

template<typename T , int NDIM>

typedef std::shared_ptr<operatorT> madness::Solver< T, NDIM >::poperatorT

private

rfactoryT

template<typename T , int NDIM>

typedef FunctionFactory<T,NDIM> madness::Solver< T, NDIM >::rfactoryT

private

rfunctionT

template<typename T , int NDIM>

typedef Function<T,NDIM> madness::Solver< T, NDIM >::rfunctionT

private

rtensorT

template<typename T , int NDIM>

typedef Tensor<double> madness::Solver< T, NDIM >::rtensorT

private

subspaceT

template<typename T , int NDIM>

typedef std::vector<pairvecfuncT> madness::Solver< T, NDIM >::subspaceT

private

tensorT

template<typename T , int NDIM>

typedef Tensor<valueT> madness::Solver< T, NDIM >::tensorT

private

valueT

template<typename T , int NDIM>

typedef std::complex<T> madness::Solver< T, NDIM >::valueT

private

vecfuncT

template<typename T , int NDIM>

typedef std::vector<functionT> madness::Solver< T, NDIM >::vecfuncT

private

vecsubspaceT

template<typename T , int NDIM>

typedef std::vector<subspaceT> madness::Solver< T, NDIM >::vecsubspaceT

private

vectensorT

template<typename T , int NDIM>

typedef std::vector<tensorT> madness::Solver< T, NDIM >::vectensorT

private

Constructor & Destructor Documentation

Solver() [1/4]

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_residual, madness::Solver< T, NDIM >::_subspace, madness::BC_PERIODIC, madness::filename, 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().

Solver() [2/4]

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::Solver< T, NDIM >::_cop, madness::Solver< T, NDIM >::_residual, madness::Solver< T, NDIM >::_vnuc, madness::Solver< T, NDIM >::_vnucrhon, madness::apply(), madness::copy(), madness::CoulombOperatorPtr(), madness::ElectronicStructureParams::ispotential, madness::ElectronicStructureParams::lo, and madness::ElectronicStructureParams::thresh.

Solver() [3/4]

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::Solver< T, NDIM >::_cop, madness::Solver< T, NDIM >::_residual, madness::Solver< T, NDIM >::_vnuc, madness::Solver< T, NDIM >::_vnucrhon, madness::apply(), madness::copy(), madness::CoulombOperatorPtr(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::ElectronicStructureParams::ispotential, madness::ElectronicStructureParams::lo, madness::ElectronicStructureParams::periodic, and madness::ElectronicStructureParams::thresh.

Solver() [4/4]

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::Solver< T, NDIM >::_cop, madness::Solver< T, NDIM >::_residual, madness::Solver< T, NDIM >::_vnuc, madness::Solver< T, NDIM >::_vnucrhon, madness::apply(), madness::copy(), madness::CoulombOperatorPtr(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::ElectronicStructureParams::ispotential, madness::ElectronicStructureParams::lo, madness::ElectronicStructureParams::periodic, and madness::ElectronicStructureParams::thresh.

~Solver()

template<typename T , int NDIM>

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

inlinevirtual

References madness::Solver< T, NDIM >::_eigF, madness::Solver< T, NDIM >::_matF, madness::Solver< T, NDIM >::_outputF, and madness::Solver< T, NDIM >::_subspace.

Member Function Documentation

apply_hf_exchange()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_cop, madness::Solver< T, NDIM >::_kpoints, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_phisa, madness::Solver< T, NDIM >::_world, madness::abs(), madness::apply(), madness::conj(), e(), madness::f, k1, k2, madness::ElectronicStructureParams::lo, MADNESS_ASSERT, madness::Function< T, NDIM >::norm2(), madness::PeriodicHFExchangeOperator(), and q().

apply_hf_exchange3()

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

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

apply_hf_exchange4()

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::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_world, madness::apply(), madness::conj(), madness::Solver< T, NDIM >::find_kpt_from_orb(), madness::inner(), madness::ElectronicStructureParams::L, madness::ElectronicStructureParams::lo, madness::PeriodicHFExchangeOperator(), q(), madness::real(), madness::Function< T, NDIM >::truncate(), and xc.

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

build_fock_matrix()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_outputF, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_world, 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().

calculate_kinetic_energy()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_phisa, madness::Solver< T, NDIM >::_phisb, madness::Solver< T, NDIM >::_world, madness::inner(), madness::ElectronicStructureParams::periodic, madness::real(), and madness::ElectronicStructureParams::spinpol.

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

compute_residual()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_outputF, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_phisa, madness::Solver< T, NDIM >::_phisb, madness::Solver< T, NDIM >::_residual, madness::Solver< T, NDIM >::_world, madness::World::rank(), madness::ElectronicStructureParams::spinpol, and madness::sub().

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

compute_rho()

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::Solver< T, NDIM >::_outputF, madness::Solver< T, NDIM >::_world, madness::abssq(), madness::Function< T, NDIM >::compress(), madness::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().

csqrt()

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, e(), m, MADNESS_ASSERT, MADNESS_EXCEPTION, madness::print(), and madness::syev().

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

do_rhs()

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::_(), madness::Solver< T, NDIM >::_eigF, madness::Solver< T, NDIM >::_it, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_world, madness::Tensor< T >::absmax(), alpha, madness::arg(), madness::Solver< T, NDIM >::build_fock_matrix(), c, madness::ElectronicStructureParams::canon, madness::conj_transpose(), madness::copy(), e(), eshift, madness::gaxpy(), madness::inner(), is_equal(), k0, k1, k2, madness::Solver< T, NDIM >::matrix_exponential(), madness::matrix_inner(), max, madness::ElectronicStructureParams::periodic, madness::phase(), madness::print(), madness::ElectronicStructureParams::print_matrices, q(), madness::World::rank(), madness::real(), madness::rot(), madness::World::size(), madness::sygv(), T(), thresh, madness::ElectronicStructureParams::thresh, and madness::transform().

do_rhs_simple()

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::_(), madness::Solver< T, NDIM >::_eigF, madness::Solver< T, NDIM >::_it, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_world, madness::Tensor< T >::absmax(), alpha, madness::arg(), madness::Solver< T, NDIM >::build_fock_matrix(), madness::conj_transpose(), madness::copy(), e(), eshift, madness::inner(), is_equal(), k0, k1, k2, madness::Solver< T, NDIM >::matrix_exponential(), madness::matrix_inner(), max, madness::ElectronicStructureParams::periodic, madness::phase(), madness::print(), madness::ElectronicStructureParams::print_matrices, q(), madness::World::rank(), madness::real(), madness::rot(), madness::World::size(), madness::ElectronicStructureParams::solver, madness::sygv(), T(), thresh, madness::ElectronicStructureParams::thresh, and madness::transform().

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

END_TIMER()

template<typename T , int NDIM>

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

inline

References madness::cpu_time(), 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().

find_kpt_from_orb()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_kpoints, k1, and MADNESS_EXCEPTION.

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

fix_occupations()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_kpoints, madness::Solver< T, NDIM >::_params, e(), madness::ElectronicStructureParams::ncharge, madness::stheta_fd(), and madness::ElectronicStructureParams::swidth.

genkmesh()

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, k0, k1, k2, madness::constants::pi, R, and weight().

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

gram_schmidt()

template<typename T , int NDIM>

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

inline

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

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

init()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_aobasis, madness::Solver< T, NDIM >::_eigF, madness::Solver< T, NDIM >::_kmeshF, madness::Solver< T, NDIM >::_kpoints, madness::Solver< T, NDIM >::_matF, madness::Solver< T, NDIM >::_mentity, madness::Solver< T, NDIM >::_outputF, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_world, madness::ElectronicStructureParams::basis, madness::WorldGopInterface::broadcast_serializable(), MolecularEntity::center(), madness::ElectronicStructureParams::centered, madness::filename, 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(), madness::ElectronicStructureParams::read_file(), MolecularEntity::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::ElectronicStructureParams::waveorder, and madness::KPoint::weight().

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

initial_guess()

template<typename T , int NDIM>

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

inline

Initializes alpha and beta mos, occupation numbers, eigenvalues.

References madness::_(), madness::Solver< T, NDIM >::_aobasis, madness::Solver< T, NDIM >::_eigsa, madness::Solver< T, NDIM >::_eigsb, madness::Solver< T, NDIM >::_kpoints, madness::Solver< T, NDIM >::_mentity, madness::Solver< T, NDIM >::_nao, madness::Solver< T, NDIM >::_occsa, madness::Solver< T, NDIM >::_occsb, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_phisa, madness::Solver< T, NDIM >::_phisb, madness::Solver< T, NDIM >::_rhoa, madness::Solver< T, NDIM >::_rhob, madness::Solver< T, NDIM >::_vnuc, madness::Solver< T, NDIM >::_world, madness::apply(), c, madness::compress(), madness::conj_transpose(), madness::CoulombOperatorPtr(), madness::BaseTensor::dim(), e(), madness::Solver< T, NDIM >::END_TIMER(), madness::WorldGopInterface::fence(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::World::gop, 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(), oi, 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::Function< T, NDIM >::reconstruct(), madness::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().

load_orbitals()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_eigsa, madness::Solver< T, NDIM >::_eigsb, madness::Solver< T, NDIM >::_kpoints, madness::Solver< T, NDIM >::_occsa, madness::Solver< T, NDIM >::_occsb, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_phisa, madness::Solver< T, NDIM >::_phisb, madness::Solver< T, NDIM >::_world, 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().

make_bsh_operators()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_world, madness::BSHOperatorPtr3D(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::ElectronicStructureParams::lo, madness::World::rank(), and T().

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

make_kinetic_matrix()

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(), f1, f2, f3, I, k, kx, ky, kz, madness::matrix_inner(), and v.

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

make_lda_potential()

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().

make_nuclear_charge_density_impl()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_cop, madness::Solver< T, NDIM >::_mentity, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_vnuc, madness::Solver< T, NDIM >::_vnucrhon, madness::Solver< T, NDIM >::_world, madness::apply(), MolecularEntity::get_atom(), madness::ElectronicStructureParams::L, MolecularEntity::natom(), madness::ElectronicStructureParams::periodic, madness::print(), madness::World::rank(), thresh, madness::ElectronicStructureParams::thresh, madness::Function< T, NDIM >::trace(), madness::Function< T, NDIM >::truncate(), madness::wall_time(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

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

make_nuclear_potential()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_cop, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_world, madness::CoulombOperatorPtr(), 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 >::Solver(), and madness::Solver< T, NDIM >::reproject().

make_nuclear_potential_impl()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_mentity, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_vnuc, madness::Solver< T, NDIM >::_vnucrhon, madness::Solver< T, NDIM >::_world, madness::copy(), and madness::ElectronicStructureParams::thresh.

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

matrix_exponential()

template<typename T , int NDIM>

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

inline

References A(), B, madness::BaseTensor::dim(), e(), madness::inner(), k, MADNESS_ASSERT, madness::Tensor< T >::normf(), madness::Tensor< T >::scale(), and madness::scale().

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

orthonormalize()

template<typename T , int NDIM>

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

inline

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

print_fock_matrix_eigs()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_outputF, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_world, c, madness::conj_transpose(), e(), 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().

print_potential_matrix_eigs()

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 >::_world, madness::BaseTensor::dim(), 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().

print_tensor2d()

template<typename T , int NDIM>

template<typename Q >

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

inline

References madness::BaseTensor::dim().

project_ao_basis()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_aobasis, madness::Solver< T, NDIM >::_mentity, madness::Solver< T, NDIM >::_params, 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().

Q3()

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(), and Q().

reproject()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_cop, madness::Solver< T, NDIM >::_outputF, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_phisa, madness::Solver< T, NDIM >::_phisb, madness::Solver< T, NDIM >::_subspace, madness::Solver< T, NDIM >::_world, 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().

save_orbitals()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_kpoints, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_phisa, madness::Solver< T, NDIM >::_phisb, madness::Solver< T, NDIM >::_world, madness::ElectronicStructureParams::nio, and madness::ElectronicStructureParams::spinpol.

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

set_occs2()

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 madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_world, k, MADNESS_ASSERT, madness::ElectronicStructureParams::ncharge, and madness::World::rank().

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

solve()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_eigsa, madness::Solver< T, NDIM >::_eigsb, madness::Solver< T, NDIM >::_it, madness::Solver< T, NDIM >::_kpoints, madness::Solver< T, NDIM >::_occsa, madness::Solver< T, NDIM >::_occsb, madness::Solver< T, NDIM >::_outputF, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_phisa, madness::Solver< T, NDIM >::_phisb, madness::Solver< T, NDIM >::_residual, madness::Solver< T, NDIM >::_rho, madness::Solver< T, NDIM >::_rhoa, madness::Solver< T, NDIM >::_rhob, madness::Solver< T, NDIM >::_world, alpha, madness::apply(), madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::compute_rho(), madness::BaseTensor::dim(), madness::Solver< T, NDIM >::do_rhs_simple(), madness::Solver< T, NDIM >::END_TIMER(), k0, k1, k2, 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::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(), and test_hf_he().

START_TIMER()

template<typename T , int NDIM>

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

inline

References madness::cpu_time(), madness::WorldGopInterface::fence(), madness::World::gop, 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().

step_restriction()

template<typename T , int NDIM>

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

inline

References madness::Solver< T, NDIM >::_it, madness::Solver< T, NDIM >::_params, madness::Solver< T, NDIM >::_world, madness::gaxpy(), madness::print(), madness::World::rank(), and madness::ElectronicStructureParams::sd.

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

test_periodicity()

template<typename T , int NDIM>

template<typename Q >

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

inline

References madness::Solver< T, NDIM >::_params, std::abs(), delta, e(), madness::f, madness::ElectronicStructureParams::L, and madness::r2().

update_orbitals()

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 >::_params, madness::Solver< T, NDIM >::_phisa, madness::Solver< T, NDIM >::_phisb, madness::Solver< T, NDIM >::_subspace, madness::Solver< T, NDIM >::_world, madness::Solver< T, NDIM >::compute_residual(), madness::Solver< T, NDIM >::gram_schmidt(), madness::ElectronicStructureParams::maxsub, madness::norm2(), madness::ElectronicStructureParams::solver, madness::ElectronicStructureParams::spinpol, and madness::Solver< T, NDIM >::step_restriction().

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

Member Data Documentation

_aobasis

template<typename T , int NDIM>

AtomicBasisSet madness::Solver< T, NDIM >::_aobasis

private

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

_aobasisf

template<typename T , int NDIM>

cvecfuncT madness::Solver< T, NDIM >::_aobasisf

private

_cop

template<typename T , int NDIM>

SeparatedConvolution<T,NDIM>* madness::Solver< T, NDIM >::_cop

private

Referenced by madness::Solver< T, NDIM >::Solver(), madness::Solver< T, NDIM >::apply_hf_exchange(), madness::Solver< T, NDIM >::apply_hf_exchange3(), madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), madness::Solver< T, NDIM >::make_nuclear_potential(), and madness::Solver< T, NDIM >::reproject().

_eigF

template<typename T , int NDIM>

std::ofstream madness::Solver< T, NDIM >::_eigF

private

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

_eigsa

template<typename T , int NDIM>

std::vector<T> madness::Solver< T, NDIM >::_eigsa

private

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

_eigsb

template<typename T , int NDIM>

std::vector<T> madness::Solver< T, NDIM >::_eigsb

private

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

_it

template<typename T , int NDIM>

int madness::Solver< T, NDIM >::_it

private

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

_kmeshF

template<typename T , int NDIM>

std::ofstream madness::Solver< T, NDIM >::_kmeshF

private

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

_kpoints

template<typename T , int NDIM>

std::vector<KPoint> madness::Solver< T, NDIM >::_kpoints

private

Referenced by madness::Solver< T, NDIM >::apply_hf_exchange(), madness::Solver< T, NDIM >::find_kpt_from_orb(), madness::Solver< T, NDIM >::fix_occupations(), madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::load_orbitals(), madness::Solver< T, NDIM >::save_orbitals(), and madness::Solver< T, NDIM >::solve().

_matF

template<typename T , int NDIM>

std::ofstream madness::Solver< T, NDIM >::_matF

private

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

_maxthresh

template<typename T , int NDIM>

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

private

_mentity

template<typename T , int NDIM>

MolecularEntity madness::Solver< T, NDIM >::_mentity

private

Referenced by madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), madness::Solver< T, NDIM >::make_nuclear_potential_impl(), and madness::Solver< T, NDIM >::project_ao_basis().

_nao

template<typename T , int NDIM>

int madness::Solver< T, NDIM >::_nao

private

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

_occsa

template<typename T , int NDIM>

std::vector<double> madness::Solver< T, NDIM >::_occsa

private

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

_occsb

template<typename T , int NDIM>

std::vector<double> madness::Solver< T, NDIM >::_occsb

private

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

_outputF

template<typename T , int NDIM>

std::ofstream madness::Solver< T, NDIM >::_outputF

private

Referenced by madness::Solver< T, NDIM >::~Solver(), madness::Solver< T, NDIM >::build_fock_matrix(), madness::Solver< T, NDIM >::compute_residual(), madness::Solver< T, NDIM >::compute_rho(), madness::Solver< T, NDIM >::compute_rho_slow(), madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::print_fock_matrix_eigs(), madness::Solver< T, NDIM >::reproject(), and madness::Solver< T, NDIM >::solve().

_params

template<typename T , int NDIM>

ElectronicStructureParams madness::Solver< T, NDIM >::_params

private

Referenced by madness::Solver< T, NDIM >::Solver(), madness::Solver< T, NDIM >::apply_hf_exchange(), madness::Solver< T, NDIM >::apply_hf_exchange4(), madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::build_fock_matrix(), madness::Solver< T, NDIM >::calculate_kinetic_energy(), madness::Solver< T, NDIM >::compute_residual(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), madness::Solver< T, NDIM >::fix_occupations(), madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::load_orbitals(), madness::Solver< T, NDIM >::make_bsh_operators(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), madness::Solver< T, NDIM >::make_nuclear_potential(), madness::Solver< T, NDIM >::make_nuclear_potential_impl(), madness::Solver< T, NDIM >::orthonormalize(), madness::Solver< T, NDIM >::print_fock_matrix_eigs(), madness::Solver< T, NDIM >::project_ao_basis(), madness::Solver< T, NDIM >::reproject(), madness::Solver< T, NDIM >::save_orbitals(), madness::Solver< T, NDIM >::set_occs2(), madness::Solver< T, NDIM >::solve(), madness::Solver< T, NDIM >::step_restriction(), madness::Solver< T, NDIM >::test_periodicity(), and madness::Solver< T, NDIM >::update_orbitals().

_phisa

template<typename T , int NDIM>

vecfuncT madness::Solver< T, NDIM >::_phisa

private

Referenced by madness::Solver< T, NDIM >::apply_hf_exchange(), madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::calculate_kinetic_energy(), madness::Solver< T, NDIM >::compute_residual(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::load_orbitals(), madness::Solver< T, NDIM >::reproject(), madness::Solver< T, NDIM >::save_orbitals(), madness::Solver< T, NDIM >::solve(), and madness::Solver< T, NDIM >::update_orbitals().

_phisb

template<typename T , int NDIM>

vecfuncT madness::Solver< T, NDIM >::_phisb

private

Referenced by madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::calculate_kinetic_energy(), madness::Solver< T, NDIM >::compute_residual(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::load_orbitals(), madness::Solver< T, NDIM >::reproject(), madness::Solver< T, NDIM >::save_orbitals(), madness::Solver< T, NDIM >::solve(), and madness::Solver< T, NDIM >::update_orbitals().

_residual

template<typename T , int NDIM>

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

private

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

_rho

template<typename T , int NDIM>

rfunctionT madness::Solver< T, NDIM >::_rho

private

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

_rhoa

template<typename T , int NDIM>

rfunctionT madness::Solver< T, NDIM >::_rhoa

private

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

_rhob

template<typename T , int NDIM>

rfunctionT madness::Solver< T, NDIM >::_rhob

private

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

_subspace

template<typename T , int NDIM>

Subspace<T,NDIM>* madness::Solver< T, NDIM >::_subspace

private

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

_vnuc

template<typename T , int NDIM>

rfunctionT madness::Solver< T, NDIM >::_vnuc

private

Referenced by madness::Solver< T, NDIM >::Solver(), madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), and madness::Solver< T, NDIM >::make_nuclear_potential_impl().

_vnucrhon

template<typename T , int NDIM>

rfunctionT madness::Solver< T, NDIM >::_vnucrhon

private

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

_world

template<typename T , int NDIM>

World& madness::Solver< T, NDIM >::_world

private

Referenced by madness::Solver< T, NDIM >::apply_hf_exchange(), madness::Solver< T, NDIM >::apply_hf_exchange4(), madness::Solver< T, NDIM >::apply_potential(), madness::Solver< T, NDIM >::build_fock_matrix(), madness::Solver< T, NDIM >::calculate_kinetic_energy(), madness::Solver< T, NDIM >::compute_residual(), madness::Solver< T, NDIM >::compute_rho(), madness::Solver< T, NDIM >::compute_rho_slow(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), madness::Solver< T, NDIM >::init(), madness::Solver< T, NDIM >::initial_guess(), madness::Solver< T, NDIM >::load_orbitals(), madness::Solver< T, NDIM >::make_bsh_operators(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), madness::Solver< T, NDIM >::make_nuclear_potential(), madness::Solver< T, NDIM >::make_nuclear_potential_impl(), madness::Solver< T, NDIM >::orthonormalize(), madness::Solver< T, NDIM >::print_fock_matrix_eigs(), madness::Solver< T, NDIM >::print_potential_matrix_eigs(), madness::Solver< T, NDIM >::reproject(), madness::Solver< T, NDIM >::save_orbitals(), madness::Solver< T, NDIM >::set_occs2(), madness::Solver< T, NDIM >::solve(), madness::Solver< T, NDIM >::step_restriction(), and madness::Solver< T, NDIM >::update_orbitals().

sss

template<typename T , int NDIM>

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

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

ttt

template<typename T , int NDIM>

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

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

---

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

• solver.h