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

#include <solver.h>

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

[legend]

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.

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.

ctensorT	csqrt (const ctensorT &s, double tol=1e-8)
	Computes matrix square root (not used any 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.

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.

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.

$z = frac{x}{1 - y^2}$

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::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(), 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(), 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(), 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 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::compress(), madness::WorldGopInterface::fence(), madness::World::gop, madness::norm2s(), madness::World::rank(), madness::reconstruct(), 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

◆ 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

◆ 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().

◆ 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

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.

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

◆ load_orbitals()

template<typename T , int NDIM>

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

inline

◆ 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().

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

◆ 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 e(), madness::inner(), k, MADNESS_ASSERT, 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(), END_TIMER, madness::WorldGopInterface::fence(), madness::World::gop, madness::matrix_inner(), madness::ElectronicStructureParams::periodic, potential(), madness::print(), madness::World::rank(), 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, END_TIMER, madness::WorldGopInterface::fence(), madness::World::gop, madness::matrix_inner(), potential(), madness::print(), madness::World::rank(), 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

◆ 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
	)