madness::PNO Class Reference

#include <PNO.h>

Inheritance diagram for madness::PNO:

Collaboration diagram for madness::PNO:

Public Types
typedef std::shared_ptr< operatorT>	poperatorT

Public Member Functions
	PNO (World &world, const Nemo &nemo, const PNOParameters &parameters, const F12Parameters &paramf12)
PNOPairs	adaptive_solver (PNOPairs &pairs) const
	Solve with adaptive solver descriped in the JPC paper.
void	canonicalize (PNOPairs &v) const
void	check_orthonormality (const vector_real_function_3d &v) const
vector_real_function_3d	compute_CIS_potentials (const vector_real_function_3d &xcis) const
	get the CIS potentials without Fock residue, i.e Q(2tJ - 2tK)|i> , with transformed K and J
PairEnergies	compute_cispd_correction_es (const vector_real_function_3d &xcis, PNOPairs &pairs) const
PairEnergies	compute_cispd_correction_gs (const vector_real_function_3d &xcis, const PNOPairs &pairs) const
PairEnergies	compute_cispd_f12_correction_es (const vector_real_function_3d &xcis, PairEnergies &energies) const
	only the f12 part of the excited state correction of CIS(D) (namely the terms s2b and s2c)
PairEnergies	compute_cispd_f12_correction_gs (const vector_real_function_3d &xcis, PairEnergies &energies) const
	The f12 part of the ground state correction of CIS(D) (s4a, s4b, s4c).
Tensor< double >	compute_cispd_fluctuation_matrix (const ElectronPairIterator &it, PNOPairs &pairs) const
PNOPairs	compute_cispd_fluctuation_potential (const ElectronPairIterator &it, PNOPairs &pairs) const
	Compute the CIS(D) fluctuation potential of a specific pair.
Tensor< double >	compute_fluctuation_matrix (const ElectronPairIterator &it, const vector_real_function_3d &pnos, const vector_real_function_3d &Kpnos_in=vector_real_function_3d()) const
PNOPairs	compute_fluctuation_potential (const ElectronPairIterator &it, PNOPairs &pairs) const
	Compute the MP2 fluctuation potential of a speficif pair.
PairEnergies	compute_projected_mp2_energies (PNOPairs &pairs) const
template<typename projector>
vector_real_function_3d	compute_V_aj_i (const real_function_3d &moi, const real_function_3d &moj, const vector_real_function_3d &virtuals, const projector &Qpr) const
template<typename projector>
vector_real_function_3d	compute_Vreg_aj_i (const real_function_3d &moi, const real_function_3d &moj, const vector_real_function_3d &virtuals, const projector &Qpr, const vector_real_function_3d &Kpno=vector_real_function_3d()) const
vector_real_function_3d	compute_Vreg_aj_i (const size_t &i, const size_t &j, const vector_real_function_3d &virtuals, const vector_real_function_3d &Kpno) const
vector_real_function_3d	compute_Vreg_aj_i_commutator_response (const real_function_3d &moi, const real_function_3d &moj, const vector_real_function_3d &virtuals, const vector_real_function_3d &Vx) const
vector_real_function_3d	compute_Vreg_aj_i_fock_residue (const real_function_3d &ket1, const real_function_3d &ket2, const vector_real_function_3d &virtuals) const
EnergyType	energytype () const
	convenience
PNOPairs	freeze_insignificant_pairs (PNOPairs &pairs) const
std::pair< size_t, size_t >	get_average_rank (const std::valarray< vector_real_function_3d > &va) const
	compute the average and the maximum rank of a set of PNOs
PNOPairs	grow_rank (PNOPairs &pairs, std::string exop) const
vector_real_function_3d	guess_virtuals (const vector_real_function_3d &f=vector_real_function_3d(), const GuessType &inpgt=UNKNOWN_GUESSTYPE) const
PNOPairs	initialize_pairs (PNOPairs &pairs, const GuessType &inpgt=UNKNOWN_GUESSTYPE) const
bool	is_guess_from_scratch (const PairType &ct) const
PNOPairs	iterate_pairs (PNOPairs &pairs) const
PNOPairs	iterate_pairs_internal (PNOPairs &pairs, const int maxiter, const double econv) const
PNOPairs	load_pnos (PNOPairs &pairs) const
	load PNOs from disc
std::vector< poperatorT >	make_bsh_operators (World &world, const tensorT &evals) const
	Convenience function to initialize all bsh operators.
size_t	nact () const
std::string	name () const
size_t	nocc () const
	convenience
OrbitalIterator	oit () const
	convenience
PNOPairs	orthonormalize_cholesky (PNOPairs &pairs) const
	convenience
ElectronPairIterator	pit () const
std::valarray< Tensor< double > >	pno_compress (PNOPairs &pairs, const double tpno) const
	Compress the PNOs -> lose all PNOs which eigenvalue is below tpno.
void	print_ranks (const PNOPairs &pairs) const
	Print information about the PNO rank of all pairs (i.e. the number of PNO functions).
void	save_pnos (const PNOPairs &pairs) const
	save PNOs on disc
virtual bool	selftest ()
void	solve () const
void	solve (std::vector< PNOPairs > &all_pairs) const
	Solve for the PairType that is given.
std::vector< PNOPairs >	solve_cispd (std::vector< PNOPairs > &pairs) const
	solve the PNO-CIS(D) equations
PNOPairs	solve_mp2 (PNOPairs &pairs) const
void	solve_mp2 (std::vector< PNOPairs > &pairs) const
	solve PNO-MP2 equations
PairEnergies	t_solve (PNOPairs &pairs, const Tensor< double > &F_occ, const double R_convergence_threshold=1e-6, const size_t max_niter=100) const
	solve the MP2 and CIS(D) amplitude equations
PNOPairs	transform_pairs (PNOPairs &pairs, const std::valarray< Tensor< double > > &U_ij) const
	transform the pnos and all the intermediates/potentials and matrices stored in the PNOPair structure
PNOPairs	truncate_pair_ranks (PNOPairs &pairs) const
	Truncate the ranks of pairs to the given maxrank.
PNOPairs	truncate_pairs (PNOPairs &pairs) const
void	update_fluctuation_potentials (PNOPairs &pairs) const
	compute all fluctuation potentials and store them in the pair structure
bool	update_pno (PNOPairs &pairs, const std::valarray< Tensor< double > > &rdm_evals_ij, const Tensor< double > &F_occ) const

Static Public Member Functions
static void	help ()
static void	print_parameters ()

Public Attributes
BasisFunctions	basis
	class which holds all methods to read or create guess functions for PNO or CABS
Fock< double, 3 >	F
F12Potentials	f12
Coulomb< double, 3 >	J
ParametrizedExchange	K
CCMessenger	msg
Nemo	nemo
PNOParameters	param
	calculation parameters
std::shared_ptr< real_convolution_3d >	poisson
QProjector< double, 3 >	Q
Kinetic< double, 3 >	T
Nuclear< double, 3 >	V
World &	world

Member Typedef Documentation

poperatorT

typedef std::shared_ptr<operatorT> madness::PNO::poperatorT

Constructor & Destructor Documentation

PNO()

madness::PNO::PNO ( World & world, const Nemo & nemo, const PNOParameters & parameters, const F12Parameters & paramf12 )

inline

References basis, madness::CoulombOperatorPtr(), F, f12, J, K, MADNESS_ASSERT, molecule, msg, nemo, param, poisson, Q, T, V, and world.

Referenced by compute_cispd_fluctuation_matrix().

Member Function Documentation

adaptive_solver()

PNOPairs madness::PNO::adaptive_solver

(

PNOPairs &

pairs

)

const

Solve with adaptive solver descriped in the JPC paper.

References madness::PNOPairs::clear_intermediates(), madness::PairEnergies::eij, madness::PNOPairs::empty(), madness::EMPTY_GUESSTYPE, madness::PNOPairs::energies, energy, freeze_insignificant_pairs(), madness::PNOPairs::frozen_ij, grow_rank(), initialize_pairs(), iterate_pairs_internal(), madness::guessfactory::make_predefined_exop_strings(), madness::PNOPairs::maxranks_ij, msg, madness::PNOPairs::name(), madness::PNOPairs::npairs, PAIRLOOP, param, madness::PNOPairs::pno_ij, madness::PairEnergies::total_energy(), and world.

Referenced by iterate_pairs().

canonicalize()

void madness::PNO::canonicalize

(

PNOPairs &

v

)

const

Parameters

[in,out]	A	on input = real symmetric matrix, on output = diagonal matrix of eigenvalues (from smallest to largest)
[in,out]	v	on input = basis in which input A is represented, on output = the eigenbasis of A

References madness::PNOPairs::F_ij, madness::PNOPairs::npairs, PAIRLOOP, madness::PNOPairs::pno_ij, madness::PNOPairs::rdm_evals_ij, madness::syev(), and transform_pairs().

Referenced by iterate_pairs_internal().

check_orthonormality()

void madness::PNO::check_orthonormality

(

const vector_real_function_3d &

v

)

const

References madness::BaseTensor::dim(), madness::error(), madness::matrix_inner(), madness::Tensor< T >::normf(), madness::print(), madness::BaseTensor::size(), v, and world.

compute_CIS_potentials()

vector_real_function_3d madness::PNO::compute_CIS_potentials

(

const vector_real_function_3d &

xcis

)

const

get the CIS potentials without Fock residue, i.e Q(2tJ - 2tK)|i> , with transformed K and J

References f12, J, K, param, poisson, Q, madness::truncate(), and world.

Referenced by iterate_pairs_internal().

compute_cispd_correction_es()

PairEnergies madness::PNO::compute_cispd_correction_es	(	const vector_real_function_3d &	xcis,
		PNOPairs &	pairs ) const

excited state correction of CIS(D) (namely the terms s2b and s2c) f12 part is excluded (no need to recompute after every iteration)

References a, madness::apply(), b, madness::CISPD_PAIRTYPE, madness::PairEnergies::eijt, madness::PNOPairs::energies, f12, MADNESS_ASSERT, madness::matrix_inner(), msg, madness::PNOPairs::name(), pit(), madness::PNOPairs::pno_ij, poisson, madness::timer::print(), madness::PNOPairs::t_ij, TIMER, madness::transpose(), madness::PNOPairs::type, madness::PairEnergies::update(), world, and xi.

Referenced by solve_cispd(), and t_solve().

compute_cispd_correction_gs()

PairEnergies madness::PNO::compute_cispd_correction_gs	(	const vector_real_function_3d &	xcis,
		const PNOPairs &	pairs ) const

ground state correction of CIS(D) (s4a, s4b, s4c) f12 is excluded to avoid recomputation in iterations

References a, madness::apply(), b, madness::PairEnergies::eijs, f12, madness::FunctionDefaults< NDIM >::k, ij(), madness::inner(), MADNESS_ASSERT, madness::matrix_inner(), madness::MP2_PAIRTYPE, msg, madness::PNOPairs::name(), madness::PNOPairs::npairs, pit(), madness::PNOPairs::pno_ij, poisson, madness::timer::print(), madness::BaseTensor::size(), madness::MyTimer::start(), madness::PNOPairs::t_ij, madness::transpose(), madness::PNOPairs::type, madness::PairEnergies::update(), world, and xi.

Referenced by solve_cispd().

compute_cispd_f12_correction_es()

PairEnergies madness::PNO::compute_cispd_f12_correction_es	(	const vector_real_function_3d &	xcis,
		PairEnergies &	energies ) const

only the f12 part of the excited state correction of CIS(D) (namely the terms s2b and s2c)

References madness::apply(), madness::PairEnergies::eijt_f12, f12, madness::inner(), msg, pit(), poisson, madness::timer::print(), Q, sum, TIMER, madness::PairEnergies::update(), world, and xi.

Referenced by solve_cispd().

compute_cispd_f12_correction_gs()

PairEnergies madness::PNO::compute_cispd_f12_correction_gs	(	const vector_real_function_3d &	xcis,
		PairEnergies &	energies ) const

The f12 part of the ground state correction of CIS(D) (s4a, s4b, s4c).

References madness::apply(), madness::PairEnergies::eijs_f12, f12, madness::FunctionDefaults< NDIM >::k, ij(), madness::inner(), msg, param, pit(), poisson, madness::timer::print(), Q, madness::BaseTensor::size(), madness::MyTimer::start(), world, and xi.

Referenced by solve_cispd().

compute_cispd_fluctuation_matrix()

Tensor< double > madness::PNO::compute_cispd_fluctuation_matrix	(	const ElectronPairIterator &	it,
		PNOPairs &	pairs ) const

References PNO(), a, b, madness::PNOPairs::cis, madness::Tensor< T >::clear(), madness::ElectronPairIterator::diagonal(), f12, madness::FunctionDefaults< NDIM >::k, madness::ElectronPairIterator::i(), madness::ElectronPairIterator::ij(), madness::ElectronPairIterator::j(), K, madness::PNOPairs::Kpno_ij, madness::CISData::Kx, madness::matrix_inner(), param, madness::PNOPairs::pno_ij, poisson, madness::timer::print(), TIMER, madness::transpose(), madness::CISData::Vx, madness::PNOPairs::W_ij, world, madness::CISData::x, and xi.

Referenced by iterate_pairs_internal().

compute_cispd_fluctuation_potential()

PNOPairs madness::PNO::compute_cispd_fluctuation_potential	(	const ElectronPairIterator &	it,
		PNOPairs &	pairs ) const

Compute the CIS(D) fluctuation potential of a specific pair.

References madness::PNOPairs::cis, compute_V_aj_i(), compute_Vreg_aj_i(), compute_Vreg_aj_i_commutator_response(), compute_Vreg_aj_i_fock_residue(), madness::ElectronPairIterator::diagonal(), f12, madness::ElectronPairIterator::i(), madness::ElectronPairIterator::ij(), madness::ElectronPairIterator::j(), K, madness::PNOPairs::Kpno_ij, param, madness::PNOPairs::pno_ij, Q, TIMER, madness::CISData::Vx, madness::PNOPairs::W_ij_i, madness::PNOPairs::W_ij_j, madness::CISData::x, and xi.

Referenced by update_fluctuation_potentials().

compute_fluctuation_matrix()

Tensor< double > madness::PNO::compute_fluctuation_matrix	(	const ElectronPairIterator &	it,
		const vector_real_function_3d &	pnos,
		const vector_real_function_3d &	Kpnos_in = vector_real_function_3d() ) const

References madness::apply(), madness::ElectronPairIterator::diagonal(), f12, madness::get_size(), madness::ElectronPairIterator::i(), madness::ElectronPairIterator::j(), K, madness::matrix_inner(), madness::mul(), param, poisson, madness::transpose(), vi, and world.

Referenced by iterate_pairs_internal().

compute_fluctuation_potential()

PNOPairs madness::PNO::compute_fluctuation_potential	(	const ElectronPairIterator &	it,
		PNOPairs &	pairs ) const

Compute the MP2 fluctuation potential of a speficif pair.

References compute_V_aj_i(), compute_Vreg_aj_i(), madness::ElectronPairIterator::diagonal(), f12, madness::ElectronPairIterator::i(), madness::ElectronPairIterator::ij(), madness::ElectronPairIterator::j(), madness::PNOPairs::Kpno_ij, param, madness::PNOPairs::pno_ij, Q, madness::PNOPairs::W_ij_i, and madness::PNOPairs::W_ij_j.

Referenced by update_fluctuation_potentials().

compute_projected_mp2_energies()

madness::PairEnergies madness::PNO::compute_projected_mp2_energies

(

PNOPairs &

pairs

)

const

Compute the projected MP2 energies: 2<ij|g|uij> - <ji|g|uij> for all pairs gives back the PairEnergies structure with all singlet and triplet energies

References a, madness::apply(), b, madness::PairEnergies::eijs, madness::PairEnergies::eijt, madness::PNOPairs::energies, madness::PairEnergies::energy, f12, madness::FunctionDefaults< NDIM >::tt, madness::matrix_inner(), PAIRLOOP, madness::PNOPairs::pno_ij, poisson, madness::PNOPairs::t_ij, madness::transpose(), madness::PairEnergies::update(), and world.

Referenced by t_solve().

compute_V_aj_i()

template<typename projector>

vector_real_function_3d madness::PNO::compute_V_aj_i	(	const real_function_3d &	moi,
		const real_function_3d &	moj,
		const vector_real_function_3d &	virtuals,
		const projector &	Qpr ) const

the terms are expanded as follows: Q (-J1 +K1) | i(1) > < a(2) | j(2) >

• Q | i(1) > < a(2) | -J(2) + K(2) | j(2) >
• i(1) * \int \dr2 1/|r12| a(2) j(2) the first line is zero due to orthogonality of a and j, the second line is zero due to action of Q on i

References madness::apply(), MADNESS_ASSERT, madness::mul(), param, poisson, madness::truncate(), and world.

Referenced by compute_cispd_fluctuation_potential(), and compute_fluctuation_potential().

compute_Vreg_aj_i() [1/2]

template<typename projector>

vector_real_function_3d madness::PNO::compute_Vreg_aj_i	(	const real_function_3d &	moi,
		const real_function_3d &	moj,
		const vector_real_function_3d &	virtuals,
		const projector &	Qpr,
		const vector_real_function_3d &	Kpno = vector_real_function_3d() ) const

References f12, K, MADNESS_ASSERT, param, madness::MyTimer::print(), madness::MyTimer::start(), madness::MyTimer::stop(), and world.

compute_Vreg_aj_i() [2/2]

vector_real_function_3d madness::PNO::compute_Vreg_aj_i	(	const size_t &	i,
		const size_t &	j,
		const vector_real_function_3d &	virtuals,
		const vector_real_function_3d &	Kpno ) const

References f12, MADNESS_ASSERT, param, Q, madness::truncate(), and world.

Referenced by compute_cispd_fluctuation_potential(), and compute_fluctuation_potential().

compute_Vreg_aj_i_commutator_response()

vector_real_function_3d madness::PNO::compute_Vreg_aj_i_commutator_response	(	const real_function_3d &	moi,
		const real_function_3d &	moj,
		const vector_real_function_3d &	virtuals,
		const vector_real_function_3d &	Vx ) const

References madness::apply(), f12, madness::MyTimer::print(), Q, madness::MyTimer::start(), madness::MyTimer::stop(), and world.

Referenced by compute_cispd_fluctuation_potential().

compute_Vreg_aj_i_fock_residue()

vector_real_function_3d madness::PNO::compute_Vreg_aj_i_fock_residue	(	const real_function_3d &	ket1,
		const real_function_3d &	ket2,
		const vector_real_function_3d &	virtuals ) const

References madness::apply(), f12, madness::MyTimer::print(), Q, madness::MyTimer::start(), madness::MyTimer::stop(), and world.

Referenced by compute_cispd_fluctuation_potential().

energytype()

EnergyType madness::PNO::energytype ( ) const

inline

convenience

References f12, madness::HYLLERAAS_ENERGYTYPE, param, and madness::PROJECTED_ENERGYTYPE.

Referenced by t_solve().

freeze_insignificant_pairs()

PNOPairs madness::PNO::freeze_insignificant_pairs

(

PNOPairs &

pairs

)

const

change the state of insignificant pairs to frozen This is based on:

1. External Parameters (are some pairs demanded to be frozen)
2. Energies (if the current energy is significantly below the MRA threshold there is no point in further optimizing)
3. Spatial overlapp (if the norm of the product of the originating MOs is small: i.e. if ||(phi_i)*(phi_j)||_2 is small then pair_ij is insignificant)

freeze pairs which do not contribute significantly frozen pairs will not be further optimized

References madness::PairEnergies::eij, madness::PNOPairs::energies, madness::PNOPairs::frozen_ij, msg, madness::PNOPairs::name(), PAIRLOOP, param, and madness::PairEnergies::update().

Referenced by adaptive_solver().

get_average_rank()

std::pair< size_t, size_t > madness::PNO::get_average_rank

(

const std::valarray< vector_real_function_3d > &

va

)

const

compute the average and the maximum rank of a set of PNOs

References max, madness::sum(), and v.

Referenced by main(), solve_cispd(), and solve_mp2().

grow_rank()

PNOPairs madness::PNO::grow_rank	(	PNOPairs &	pairs,
		std::string	exop ) const

Grow the rank of pairs by creating guess functions and adding them The type of guess is controlled by the parameters

References madness::append(), basis, madness::PNOPairs::cis, madness::PNOPairs::clear_intermediates(), madness::PNOPairs::frozen_ij, MADNESS_ASSERT, msg, nemo, orthonormalize_cholesky(), PAIRLOOP, param, madness::PNOPairs::pno_ij, madness::timer::print(), Q, TIMER, madness::CISData::x, and xi.

Referenced by adaptive_solver().

guess_virtuals()

vector_real_function_3d madness::PNO::guess_virtuals	(	const vector_real_function_3d &	f = vector_real_function_3d(),
		const GuessType &	inpgt = UNKNOWN_GUESSTYPE ) const

interfaces the BasisFunctions class guesses a set of virtuals depending on the guesstype and what was specified in the parameters

References basis, madness::EMPTY_GUESSTYPE, madness::EXOP_GUESSTYPE, madness::f, madness::FROM_FILE_GUESSTYPE, MADNESS_EXCEPTION, nemo, param, madness::PARTIAL_WAVE_GUESSTYPE, madness::PREDEFINED_GUESSTYPE, madness::PSI4_GUESSTYPE, Q, madness::SCF_GUESSTYPE, test(), and madness::UNKNOWN_GUESSTYPE.

Referenced by initialize_pairs().

help()

void madness::PNO::help ( )

inlinestatic

References madness::print(), and madness::print_header2().

Referenced by main().

initialize_pairs()

PNOPairs madness::PNO::initialize_pairs	(	PNOPairs &	pairs,
		const GuessType &	inpgt = UNKNOWN_GUESSTYPE ) const

Initialize PNO pairs If the guesstype is the default (UNKNOWN_GUESSTYPE) this will take the guess type from the parameters

References madness::ALL_PAIRTYPE, madness::append(), madness::PNOPairs::cis, madness::CISPD_PAIRTYPE, madness::EMPTY_GUESSTYPE, madness::EXOP_GUESSTYPE, madness::PNOPairs::frozen_ij, madness::get_size(), guess_virtuals(), load_pnos(), madness::PNOPairs::maxranks_ij, msg, nemo, madness::ElectronPairIterator::npairs(), orthonormalize_cholesky(), madness::orthonormalize_rrcd(), PAIRLOOP, param, pit(), madness::PNOPairs::pno_ij, madness::timer::print(), Q, madness::PNOPairs::t_ij, TIMER, madness::truncate(), madness::PNOPairs::type, madness::UNKNOWN_GUESSTYPE, madness::PNOPairs::verify(), world, madness::CISData::x, and xi.

Referenced by adaptive_solver(), and iterate_pairs().

is_guess_from_scratch()

bool madness::PNO::is_guess_from_scratch ( const PairType & ct ) const

inline

References madness::ALL_PAIRTYPE, and param.

iterate_pairs()

PNOPairs madness::PNO::iterate_pairs

(

PNOPairs &

pairs

)

const

Iterate the pairs The type of iteration depends on the parameters and the type of PNOPairs structure This will call iterate_pairs_internal at some point Depending on the parameters the pairs will be iterated adaptively or just once with one initial guess

References adaptive_solver(), madness::ALL_PAIRTYPE, madness::PNOPairs::empty(), madness::EXOP_GUESSTYPE, initialize_pairs(), iterate_pairs_internal(), MADNESS_EXCEPTION, madness::PNOPairs::maxranks_ij, msg, madness::PNOPairs::npairs, PAIRLOOP, param, print_ranks(), and madness::PNOPairs::type.

Referenced by solve_cispd(), and solve_mp2().

iterate_pairs_internal()

PNOPairs madness::PNO::iterate_pairs_internal	(	PNOPairs &	pairs,
		const int	maxiter,
		const double	econv ) const

The actual function which interates the pairs Guess functions have to be created before

References std::abs(), madness::ALL_PAIRTYPE, canonicalize(), madness::PNOPairs::cis, madness::CISPD_PAIRTYPE, compute_CIS_potentials(), compute_cispd_fluctuation_matrix(), compute_fluctuation_matrix(), dist(), std::distance(), madness::PNOPairs::energies, energy, madness::PNOPairs::extract(), F, f12, madness::PNOPairs::F_ij, madness::PNOPairs::frozen_ij, madness::FunctionDefaults< NDIM >::k, madness::get_size(), ij(), PNOTensors::Tensor_IJ_IK< T >::is_initialized(), PNOTensors::Tensor_IJ_KJ< T >::is_initialized(), J, K, madness::PNOPairs::Kpno_ij, madness::CISData::Kx, MADNESS_ASSERT, MADNESS_EXCEPTION, madness::matrix_inner(), maxiter, madness::PNOPairs::maxranks_ij, madness::PNOPairs::meminfo, msg, madness::PNOPairs::name(), nemo, madness::CISData::number, oit(), madness::CISData::omega, omega, orthonormalize_cholesky(), PAIRLOOP, param, pit(), pno_compress(), madness::PNOPairs::pno_ij, madness::MyTimer::print(), madness::print(), print_ranks(), madness::PNOPairs::rdm_evals_ij, madness::PNOPairs::reassemble(), PNOTensors::Tensor_IJ_IK< T >::reset(), PNOTensors::Tensor_IJ_KJ< T >::reset(), madness::PNOPairs::S_ij_ik, madness::PNOPairs::S_ij_kj, save_pnos(), PNOTensors::Tensor_IJ_IK< T >::set(), PNOTensors::Tensor_IJ_KJ< T >::set(), madness::MyTimer::start(), madness::MyTimer::stop(), T, madness::PNOPairs::t_ij, t_solve(), TIMER, madness::PairEnergies::total_energy(), truncate_pairs(), madness::PNOPairs::type, update_fluctuation_potentials(), madness::PNOPairs::update_meminfo(), update_pno(), V, madness::PNOPairs::verify(), madness::CISData::Vx, madness::PNOPairs::W_ij, madness::PNOPairs::W_ij_i, madness::PNOPairs::W_ij_j, madness::wall_time(), world, and madness::CISData::x.

Referenced by adaptive_solver(), and iterate_pairs().

load_pnos()

PNOPairs madness::PNO::load_pnos

(

PNOPairs &

pairs

)

const

load PNOs from disc

References madness::load_function(), MADNESS_ASSERT, msg, name(), madness::PNOPairs::name(), pit(), madness::PNOPairs::pno_ij, and world.

Referenced by initialize_pairs().

make_bsh_operators()

std::vector< PNO::poperatorT > madness::PNO::make_bsh_operators	(	World &	world,
		const tensorT &	evals ) const

Convenience function to initialize all bsh operators.

References madness::BSHOperatorPtr3D(), MADNESS_EXCEPTION, nemo, param, PROFILE_MEMBER_FUNC, madness::BaseTensor::size(), and world.

Referenced by update_pno().

nact()

size_t madness::PNO::nact ( ) const

inline

References nemo, and param.

name()

std::string madness::PNO::name ( ) const

inlinevirtual

Implements madness::QCPropertyInterface.

Referenced by load_pnos(), print_ranks(), save_pnos(), and solve_cispd().

nocc()

size_t madness::PNO::nocc ( ) const

inline

convenience

References nemo.

Referenced by solve_cispd(), and solve_mp2().

oit()

OrbitalIterator madness::PNO::oit ( ) const

inline

convenience

References nemo, and param.

Referenced by iterate_pairs_internal(), solve(), t_solve(), transform_pairs(), and update_pno().

orthonormalize_cholesky()

PNOPairs madness::PNO::orthonormalize_cholesky

(

PNOPairs &

pairs

)

const

convenience

References madness::PNOPairs::F_ij, madness::PNOPairs::frozen_ij, madness::FunctionDefaults< NDIM >::get_thresh(), madness::inverse(), madness::PNOPairs::Kpno_ij, L, madness::matrix_inner(), msg, madness::PNOPairs::name(), PAIRLOOP, madness::PNOPairs::pno_ij, madness::timer::print(), madness::rr_cholesky(), madness::PNOPairs::t_ij, TIMER, transform_pairs(), madness::transpose(), unit(), madness::PNOPairs::W_ij, madness::PNOPairs::W_ij_i, madness::PNOPairs::W_ij_j, and world.

Referenced by grow_rank(), initialize_pairs(), and iterate_pairs_internal().

pit()

ElectronPairIterator madness::PNO::pit ( ) const

inline

References f12.

Referenced by compute_cispd_correction_es(), compute_cispd_correction_gs(), compute_cispd_f12_correction_es(), compute_cispd_f12_correction_gs(), initialize_pairs(), iterate_pairs_internal(), load_pnos(), pno_compress(), save_pnos(), solve(), solve_cispd(), solve_mp2(), t_solve(), transform_pairs(), and update_pno().

pno_compress()

std::valarray< Tensor< double > > madness::PNO::pno_compress	(	PNOPairs &	pairs,
		const double	tpno ) const

Compress the PNOs -> lose all PNOs which eigenvalue is below tpno.

References madness::_(), madness::PNOPairs::frozen_ij, madness::FunctionDefaults< NDIM >::k, ij(), madness::inner(), madness::PNOPairs::maxranks_ij, msg, madness::PNOPairs::nocc, PNOTensors::ntri(), pit(), madness::PNOPairs::pno_ij, madness::print(), madness::timer::print(), madness::syev(), T, madness::PNOPairs::t_ij, TIMER, transform_pairs(), and world.

Referenced by iterate_pairs_internal().

print_parameters()

void madness::PNO::print_parameters ( )

inlinestatic

References param, madness::print(), madness::QCCalculationParametersBase::print(), and madness::Molecule::print_parameters().

Referenced by main().

print_ranks()

void madness::PNO::print_ranks

(

const PNOPairs &

pairs

)

const

Print information about the PNO rank of all pairs (i.e. the number of PNO functions).

References madness::PNOPairs::frozen_ij, msg, name(), madness::PNOPairs::name(), PAIRLOOP, madness::PNOPairs::pno_ij, and madness::sum().

Referenced by iterate_pairs(), and iterate_pairs_internal().

save_pnos()

void madness::PNO::save_pnos

(

const PNOPairs &

pairs

)

const

save PNOs on disc

References name(), madness::PNOPairs::name(), pit(), madness::PNOPairs::pno_ij, madness::timer::print(), madness::save_function(), and TIMER.

Referenced by iterate_pairs_internal().

selftest()

virtual bool madness::PNO::selftest ( )

inlinevirtual

Implements madness::QCPropertyInterface.

solve() [1/2]

void madness::PNO::solve ( ) const

inline

solves whatever was specified in input will call solve_mp2, solve_cispd etc

References solve().

Referenced by main(), and solve().

solve() [2/2]

void madness::PNO::solve

(

std::vector< PNOPairs > &

all_pairs

)

const

Solve for the PairType that is given.

References f12, madness::MP2_PAIRTYPE, oit(), param, pit(), madness::print(), madness::set_thresh(), solve_cispd(), solve_mp2(), and world.

solve_cispd()

std::vector< PNOPairs > madness::PNO::solve_cispd

(

std::vector< PNOPairs > &

pairs

)

const

solve the PNO-CIS(D) equations

References madness::ALL_PAIRTYPE, madness::PNOPairs::cis, madness::CISPD_PAIRTYPE, compute_cispd_correction_es(), compute_cispd_correction_gs(), compute_cispd_f12_correction_es(), compute_cispd_f12_correction_gs(), madness::PNOPairs::energies, f12, get_average_rank(), iterate_pairs(), madness::load(), MADNESS_ASSERT, madness::MP2_PAIRTYPE, msg, name(), madness::ElectronPairIterator::nocc(), nocc(), madness::PNOPairs::npairs, madness::CISData::omega, omega, param, pit(), madness::PNOPairs::pno_ij, madness::MyTimer::print(), solve_mp2(), madness::MyTimer::start(), madness::MyTimer::stop(), madness::PairEnergies::total_energy(), madness::PairEnergies::update(), and world.

Referenced by solve().

solve_mp2() [1/2]

PNOPairs madness::PNO::solve_mp2

(

PNOPairs &

pairs

)

const

References madness::PairEnergies::eijs, madness::PairEnergies::eijs_f12, madness::PairEnergies::eijt, madness::PairEnergies::eijt_f12, madness::PNOPairs::energies, madness::PairEnergies::energy, madness::PairEnergies::energy_f12, f12, get_average_rank(), madness::HYLLERAAS_ENERGYTYPE, iterate_pairs(), madness::MP2_PAIRTYPE, msg, madness::ElectronPairIterator::nocc(), nocc(), madness::PNOPairs::npairs, param, pit(), madness::PNOPairs::pno_ij, madness::MyTimer::print(), madness::PROJECTED_ENERGYTYPE, madness::MyTimer::start(), madness::MyTimer::stop(), madness::PNOPairs::type, madness::PairEnergies::update(), and world.

solve_mp2() [2/2]

void madness::PNO::solve_mp2 ( std::vector< PNOPairs > & pairs ) const

inline

solve PNO-MP2 equations

References f12, madness::MP2_PAIRTYPE, and solve_mp2().

Referenced by solve(), solve_cispd(), and solve_mp2().

t_solve()

madness::PairEnergies madness::PNO::t_solve	(	PNOPairs &	pairs,
		const Tensor< double > &	F_occ,
		const double	R_convergence_threshold = 1e-6,
		const size_t	max_niter = 100 ) const

solve the MP2 and CIS(D) amplitude equations

References a, b, madness::PNOPairs::cis, madness::CISPD_PAIRTYPE, compute_cispd_correction_es(), compute_projected_mp2_energies(), madness::XNonlinearSolver< T, C, Alloc >::do_print, madness::PairEnergies::eijs, madness::PairEnergies::eijt, madness::PNOPairs::energies, energy, madness::PairEnergies::energy, energytype(), f12, madness::PNOPairs::F_ij, madness::flatten(), madness::PNOPairs::frozen_ij, madness::FunctionDefaults< NDIM >::k, madness::HYLLERAAS_ENERGYTYPE, ij(), madness::inner(), MADNESS_ASSERT, madness::MP2_PAIRTYPE, msg, oit(), madness::CISData::omega, omega, PAIRLOOP, param, pit(), madness::PNOPairs::pno_ij, madness::print(), madness::PNOPairs::S_ij_ik, madness::PNOPairs::S_ij_kj, madness::XNonlinearSolver< T, C, Alloc >::set_maxsub(), madness::PNOPairs::t_ij, madness::PNOPairs::type, madness::PairEnergies::update(), madness::XNonlinearSolver< T, C, Alloc >::update(), madness::PNOPairs::W_ij, world, and madness::CISData::x.

Referenced by iterate_pairs_internal().

transform_pairs()

PNOPairs madness::PNO::transform_pairs	(	PNOPairs &	pairs,
		const std::valarray< Tensor< double > > &	U_ij ) const

transform the pnos and all the intermediates/potentials and matrices stored in the PNOPair structure

References madness::append(), madness::compress(), madness::PNOPairs::extract(), f12, madness::PNOPairs::F_ij, madness::FunctionDefaults< NDIM >::k, madness::FunctionDefaults< NDIM >::thresh, madness::FunctionDefaults< NDIM >::get_thresh(), ij(), madness::inner(), madness::PNOPairs::Kpno_ij, oit(), PAIRLOOP, pit(), madness::PNOPairs::pno_ij, madness::PNOPairs::S_ij_ik, madness::PNOPairs::S_ij_kj, madness::PNOPairs::t_ij, TIMER, madness::transform(), madness::truncate(), madness::PNOPairs::W_ij, madness::PNOPairs::W_ij_i, madness::PNOPairs::W_ij_j, and world.

Referenced by canonicalize(), orthonormalize_cholesky(), and pno_compress().

truncate_pair_ranks()

PNOPairs madness::PNO::truncate_pair_ranks

(

PNOPairs &

pairs

)

const

Truncate the ranks of pairs to the given maxrank.

References madness::PNOPairs::clear_intermediates(), madness::PNOPairs::maxranks_ij, msg, PAIRLOOP, and madness::PNOPairs::pno_ij.

truncate_pairs()

PNOPairs madness::PNO::truncate_pairs

(

PNOPairs &

pairs

)

const

Do MRA truncation on all pairs pairs are extracted into one large vector and then compressed and truncated this saves time since there are less fences

References madness::all, madness::append(), madness::compress(), madness::PNOPairs::extract(), madness::FunctionDefaults< NDIM >::thresh, madness::PNOPairs::Kpno_ij, madness::PNOPairs::meminfo, msg, PAIRLOOP, param, madness::PNOPairs::pno_ij, madness::timer::print(), TIMER, madness::truncate(), madness::PNOPairs::update_meminfo(), madness::PNOPairs::W_ij_i, madness::PNOPairs::W_ij_j, and world.

Referenced by iterate_pairs_internal().

update_fluctuation_potentials()

void madness::PNO::update_fluctuation_potentials

(

PNOPairs &

pairs

)

const

compute all fluctuation potentials and store them in the pair structure

References madness::CISPD_PAIRTYPE, compute_cispd_fluctuation_potential(), compute_fluctuation_potential(), madness::PNOPairs::frozen_ij, msg, madness::PNOPairs::name(), PAIRLOOP, madness::timer::print(), TIMER, and madness::PNOPairs::type.

Referenced by iterate_pairs_internal().

update_pno()

bool madness::PNO::update_pno	(	PNOPairs &	pairs,
		const std::valarray< Tensor< double > > &	rdm_evals_ij,
		const Tensor< double > &	F_occ ) const

Update all PNOs: i.e. compute Fock-residue potential (V+2J-K, K is reused if Kpno_ij intermeidate in pairs is initialized) and apply the Green's function The fluctuation potentials have to be precomputed and stored in the pairs structure

References a, madness::append(), madness::apply(), b, c, madness::PNOPairs::cis, madness::CISPD_PAIRTYPE, madness::PNOPairs::clear_intermediates(), dist(), std::distance(), e(), madness::PNOPairs::extract(), f12, madness::PNOPairs::F_ij, madness::PNOPairs::frozen_ij, madness::FunctionDefaults< NDIM >::k, PNOTensors::Tensor_IJ_IK< T >::get(), PNOTensors::Tensor_IJ_KJ< T >::get(), madness::get_size(), ij(), madness::inner(), PNOTensors::Tensor_IJ_IK< T >::is_initialized(), PNOTensors::Tensor_IJ_KJ< T >::is_initialized(), J, K, madness::PNOPairs::Kpno_ij, MADNESS_ASSERT, make_bsh_operators(), msg, madness::PNOPairs::name(), madness::PNOPairs::nocc, madness::norm2s(), oit(), madness::CISData::omega, omega, PAIRLOOP, param, pit(), madness::PNOPairs::pno_ij, madness::print(), madness::timer::print(), Q, madness::PNOPairs::reassemble(), PNOTensors::Tensor_IJ_IK< T >::reset(), PNOTensors::Tensor_IJ_KJ< T >::reset(), madness::PNOPairs::S_ij_ik, madness::PNOPairs::S_ij_kj, madness::scale(), PNOTensors::Tensor_IJ_IK< T >::set(), PNOTensors::Tensor_IJ_KJ< T >::set(), T, madness::PNOPairs::t_ij, TIMER, madness::truncate(), madness::PNOPairs::type, V, madness::PNOPairs::W_ij, madness::PNOPairs::W_ij_i, madness::PNOPairs::W_ij_j, madness::wall_time(), and world.

Referenced by iterate_pairs_internal().

Member Data Documentation

basis

BasisFunctions madness::PNO::basis

class which holds all methods to read or create guess functions for PNO or CABS

Referenced by PNO(), grow_rank(), and guess_virtuals().

F

Fock<double,3> madness::PNO::F

Referenced by PNO(), and iterate_pairs_internal().

f12

F12Potentials madness::PNO::f12

Referenced by PNO(), compute_CIS_potentials(), compute_cispd_correction_es(), compute_cispd_correction_gs(), compute_cispd_f12_correction_es(), compute_cispd_f12_correction_gs(), compute_cispd_fluctuation_matrix(), compute_cispd_fluctuation_potential(), compute_fluctuation_matrix(), compute_fluctuation_potential(), compute_projected_mp2_energies(), compute_Vreg_aj_i(), compute_Vreg_aj_i(), compute_Vreg_aj_i_commutator_response(), compute_Vreg_aj_i_fock_residue(), energytype(), iterate_pairs_internal(), pit(), solve(), solve_cispd(), solve_mp2(), solve_mp2(), t_solve(), transform_pairs(), and update_pno().

J

Coulomb<double,3> madness::PNO::J

Referenced by PNO(), compute_CIS_potentials(), iterate_pairs_internal(), and update_pno().

K

ParametrizedExchange madness::PNO::K

Referenced by PNO(), compute_CIS_potentials(), compute_cispd_fluctuation_matrix(), compute_cispd_fluctuation_potential(), compute_fluctuation_matrix(), compute_Vreg_aj_i(), iterate_pairs_internal(), and update_pno().

msg

CCMessenger madness::PNO::msg

Referenced by PNO(), adaptive_solver(), compute_cispd_correction_es(), compute_cispd_correction_gs(), compute_cispd_f12_correction_es(), compute_cispd_f12_correction_gs(), freeze_insignificant_pairs(), grow_rank(), initialize_pairs(), iterate_pairs(), iterate_pairs_internal(), load_pnos(), orthonormalize_cholesky(), pno_compress(), print_ranks(), solve_cispd(), solve_mp2(), t_solve(), truncate_pair_ranks(), truncate_pairs(), update_fluctuation_potentials(), and update_pno().

nemo

Nemo madness::PNO::nemo

Referenced by PNO(), grow_rank(), guess_virtuals(), initialize_pairs(), iterate_pairs_internal(), make_bsh_operators(), nact(), nocc(), and oit().

param

PNOParameters madness::PNO::param

calculation parameters

Referenced by PNO(), adaptive_solver(), compute_CIS_potentials(), compute_cispd_f12_correction_gs(), compute_cispd_fluctuation_matrix(), compute_cispd_fluctuation_potential(), compute_fluctuation_matrix(), compute_fluctuation_potential(), compute_V_aj_i(), compute_Vreg_aj_i(), compute_Vreg_aj_i(), energytype(), freeze_insignificant_pairs(), grow_rank(), guess_virtuals(), initialize_pairs(), is_guess_from_scratch(), iterate_pairs(), iterate_pairs_internal(), make_bsh_operators(), nact(), oit(), print_parameters(), solve(), solve_cispd(), solve_mp2(), t_solve(), truncate_pairs(), and update_pno().

poisson

std::shared_ptr<real_convolution_3d> madness::PNO::poisson

Referenced by PNO(), compute_CIS_potentials(), compute_cispd_correction_es(), compute_cispd_correction_gs(), compute_cispd_f12_correction_es(), compute_cispd_f12_correction_gs(), compute_cispd_fluctuation_matrix(), compute_fluctuation_matrix(), compute_projected_mp2_energies(), and compute_V_aj_i().

Q

QProjector<double, 3> madness::PNO::Q

Referenced by PNO(), compute_CIS_potentials(), compute_cispd_f12_correction_es(), compute_cispd_f12_correction_gs(), compute_cispd_fluctuation_potential(), compute_fluctuation_potential(), compute_Vreg_aj_i(), compute_Vreg_aj_i_commutator_response(), compute_Vreg_aj_i_fock_residue(), grow_rank(), guess_virtuals(), initialize_pairs(), and update_pno().

T

Kinetic<double, 3> madness::PNO::T

Referenced by PNO(), iterate_pairs_internal(), pno_compress(), and update_pno().

V

Nuclear<double,3> madness::PNO::V

Referenced by PNO(), iterate_pairs_internal(), and update_pno().

world

World& madness::PNO::world

Referenced by PNO(), adaptive_solver(), check_orthonormality(), compute_CIS_potentials(), compute_cispd_correction_es(), compute_cispd_correction_gs(), compute_cispd_f12_correction_es(), compute_cispd_f12_correction_gs(), compute_cispd_fluctuation_matrix(), compute_fluctuation_matrix(), compute_projected_mp2_energies(), compute_V_aj_i(), compute_Vreg_aj_i(), compute_Vreg_aj_i(), compute_Vreg_aj_i_commutator_response(), compute_Vreg_aj_i_fock_residue(), initialize_pairs(), iterate_pairs_internal(), load_pnos(), make_bsh_operators(), orthonormalize_cholesky(), pno_compress(), solve(), solve_cispd(), solve_mp2(), t_solve(), transform_pairs(), truncate_pairs(), and update_pno().

---

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

• PNO.h
• PNO.cpp