MADNESS 0.10.1
Classes | Public Types | Public Member Functions | Public Attributes | List of all members
madness::PNOPairs Struct Reference

POD for PNO code. More...

#include <PNOStructures.h>

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Classes

struct  MemInfo
 

Public Types

typedef std::valarray< vector_real_function_3d > vfT
 

Public Member Functions

 PNOPairs (const PairType &t, const size_t &n)
 
 PNOPairs (const PairType &t, const size_t &n, const CISData &c)
 
void clear_intermediates (const ElectronPairIterator &it)
 
bool empty () const
 check if all pairs are empty
 
vector_real_function_3d extract (const vfT &vf) const
 
void initialize (const std::size_t &nocc)
 
bool is_consistent (std::string &errm) const
 consistency check
 
std::string name (const ElectronPairIterator &it) const
 
PNOPairs operator= (const PNOPairs &other)
 
vfT reassemble (const vector_real_function_3d &v)
 
vfT reassemble (const vector_real_function_3d &v, vfT &result) const
 
MemInfo update_meminfo () const
 
void verify () const
 throes exception if consistency check fails fails
 

Public Attributes

CISData cis
 CIS excitation structure.
 
PairEnergies energies
 all Pair Energies
 
std::valarray< Tensor< double > > F_ij
 Fock matrices of the PNOs.
 
std::valarray< bool > frozen_ij
 if true then pairs are frozen and not optimized (but still contribute to energy -> not frozen core)
 
vfT Kpno_ij
 Exchange Intermediate.
 
std::valarray< int > maxranks_ij
 maxranks for all pairs, negative->unlimited
 
MemInfo meminfo
 information about the used memory
 
const size_t nocc
 number of active occupied orbitals
 
const size_t npairs
 number of Pairs
 
vfT pno_ij
 the PNOs for all Pairs
 
std::valarray< Tensor< double > > rdm_evals_ij
 PNO eigenvalues.
 
PNOTensors::Tensor_IJ_IK< double > S_ij_ik
 PNO overlaps.
 
PNOTensors::Tensor_IJ_KJ< double > S_ij_kj
 PNO overlaps.
 
std::valarray< Tensor< double > > t_ij
 the amplitudes for all Pairs
 
const PairType type
 type (i.e. MP2_PAIRTYPE, CISPD_PAIRTYPE, later CCSD etc
 
std::valarray< Tensor< double > > W_ij
 Fluctuation matrix.
 
vfT W_ij_i
 Fluctuation Potential.
 
vfT W_ij_j
 Fluctuation Potential.
 

Detailed Description

POD for PNO code.

Member Typedef Documentation

◆ vfT

typedef std::valarray<vector_real_function_3d> madness::PNOPairs::vfT

Constructor & Destructor Documentation

◆ PNOPairs() [1/2]

madness::PNOPairs::PNOPairs ( const PairType &  t,
const size_t &  n 
)
inline

References initialize().

◆ PNOPairs() [2/2]

madness::PNOPairs::PNOPairs ( const PairType &  t,
const size_t &  n,
const CISData &  c 
)
inline

References cis, initialize(), MADNESS_ASSERT, nocc, and madness::CISData::x.

Member Function Documentation

◆ clear_intermediates()

void madness::PNOPairs::clear_intermediates ( const ElectronPairIterator &  it)

References F_ij, frozen_ij, madness::ElectronPairIterator::ij(), Kpno_ij, PNOTensors::Tensor_IJ_IK< T >::reset(), PNOTensors::Tensor_IJ_KJ< T >::reset(), S_ij_ik, S_ij_kj, t_ij, update_meminfo(), W_ij, W_ij_i, and W_ij_j.

Referenced by madness::PNO::adaptive_solver(), madness::PNO::grow_rank(), madness::PNO::truncate_pair_ranks(), and madness::PNO::update_pno().

◆ empty()

bool madness::PNOPairs::empty ( ) const
inline

check if all pairs are empty

References empty(), p(), and pno_ij.

Referenced by madness::PNO::adaptive_solver(), empty(), and madness::PNO::iterate_pairs().

◆ extract()

vector_real_function_3d madness::PNOPairs::extract ( const vfT &  vf) const

References madness::append(), frozen_ij, ij(), and pno_ij.

Referenced by madness::PNO::iterate_pairs_internal(), madness::PNO::transform_pairs(), madness::PNO::truncate_pairs(), update_meminfo(), and madness::PNO::update_pno().

◆ initialize()

void madness::PNOPairs::initialize ( const std::size_t &  nocc)

References energies, F_ij, frozen_ij, Kpno_ij, maxranks_ij, nocc, pno_ij, t_ij, W_ij, W_ij_i, and W_ij_j.

Referenced by PNOPairs(), and PNOPairs().

◆ is_consistent()

bool madness::PNOPairs::is_consistent ( std::string &  errm) const

consistency check

References cis, madness::CISPD_PAIRTYPE, F_ij, frozen_ij, madness::CISData::initialized(), Kpno_ij, maxranks_ij, nocc, npairs, pno_ij, t_ij, type, madness::UNKNOWN_PAIRTYPE, and W_ij.

Referenced by verify().

◆ name()

std::string madness::PNOPairs::name ( const ElectronPairIterator &  it) const

References madness::ElectronPairIterator::name(), and type.

Referenced by madness::PNO::adaptive_solver(), madness::PNO::compute_cispd_correction_es(), madness::PNO::compute_cispd_correction_gs(), madness::PNO::freeze_insignificant_pairs(), madness::PNO::iterate_pairs_internal(), madness::PNO::load_pnos(), madness::PNO::orthonormalize_cholesky(), madness::PNO::print_ranks(), madness::PNO::save_pnos(), madness::PNO::update_fluctuation_potentials(), and madness::PNO::update_pno().

◆ operator=()

PNOPairs madness::PNOPairs::operator= ( const PNOPairs &  other)

References energies, frozen_ij, MADNESS_ASSERT, maxranks_ij, pno_ij, t_ij, and type.

◆ reassemble() [1/2]

vfT madness::PNOPairs::reassemble ( const vector_real_function_3d &  v)
inline

References npairs, reassemble(), and v.

Referenced by madness::PNO::iterate_pairs_internal(), reassemble(), and madness::PNO::update_pno().

◆ reassemble() [2/2]

PNOPairs::vfT madness::PNOPairs::reassemble ( const vector_real_function_3d &  v,
vfT &  result 
) const

References frozen_ij, ij(), MADNESS_ASSERT, npairs, pno_ij, and v.

◆ update_meminfo()

PNOPairs::MemInfo madness::PNOPairs::update_meminfo ( ) const

References extract(), madness::get_size(), madness::PNOPairs::MemInfo::Kpno, Kpno_ij, meminfo, madness::PNOPairs::MemInfo::pno, pno_ij, madness::PNOPairs::MemInfo::W, W_ij_i, and W_ij_j.

Referenced by clear_intermediates(), madness::PNO::iterate_pairs_internal(), and madness::PNO::truncate_pairs().

◆ verify()

void madness::PNOPairs::verify ( ) const
inline

throes exception if consistency check fails fails

References is_consistent(), and MADNESS_EXCEPTION.

Referenced by madness::PNO::initialize_pairs(), and madness::PNO::iterate_pairs_internal().

Member Data Documentation

◆ cis

CISData madness::PNOPairs::cis

CIS excitation structure.

Referenced by PNOPairs(), madness::PNO::compute_cispd_fluctuation_matrix(), madness::PNO::compute_cispd_fluctuation_potential(), madness::PNO::grow_rank(), madness::PNO::initialize_pairs(), is_consistent(), madness::PNO::iterate_pairs_internal(), madness::PNO::solve_cispd(), madness::PNO::t_solve(), and madness::PNO::update_pno().

◆ energies

PairEnergies madness::PNOPairs::energies

all Pair Energies

Referenced by madness::PNO::adaptive_solver(), madness::PNO::compute_cispd_correction_es(), madness::PNO::compute_projected_mp2_energies(), madness::PNO::freeze_insignificant_pairs(), initialize(), madness::PNO::iterate_pairs_internal(), operator=(), madness::F12Potentials::print_pair_energies(), madness::PNO::solve_cispd(), madness::PNO::solve_mp2(), and madness::PNO::t_solve().

◆ F_ij

std::valarray<Tensor<double> > madness::PNOPairs::F_ij

Fock matrices of the PNOs.

Referenced by madness::PNO::canonicalize(), clear_intermediates(), initialize(), is_consistent(), madness::PNO::iterate_pairs_internal(), madness::PNO::orthonormalize_cholesky(), madness::PNO::t_solve(), madness::PNO::transform_pairs(), and madness::PNO::update_pno().

◆ frozen_ij

std::valarray<bool> madness::PNOPairs::frozen_ij

if true then pairs are frozen and not optimized (but still contribute to energy -> not frozen core)

Referenced by madness::PNO::adaptive_solver(), clear_intermediates(), extract(), madness::PNO::freeze_insignificant_pairs(), madness::PNO::grow_rank(), initialize(), madness::PNO::initialize_pairs(), is_consistent(), madness::PNO::iterate_pairs_internal(), operator=(), madness::PNO::orthonormalize_cholesky(), madness::PNO::pno_compress(), madness::PNO::print_ranks(), reassemble(), madness::PNO::t_solve(), madness::PNO::update_fluctuation_potentials(), and madness::PNO::update_pno().

◆ Kpno_ij

vfT madness::PNOPairs::Kpno_ij

Exchange Intermediate.

Referenced by clear_intermediates(), madness::PNO::compute_cispd_fluctuation_matrix(), madness::PNO::compute_cispd_fluctuation_potential(), madness::PNO::compute_fluctuation_potential(), initialize(), is_consistent(), madness::PNO::iterate_pairs_internal(), madness::PNO::orthonormalize_cholesky(), madness::PNO::transform_pairs(), madness::PNO::truncate_pairs(), update_meminfo(), and madness::PNO::update_pno().

◆ maxranks_ij

std::valarray<int> madness::PNOPairs::maxranks_ij

maxranks for all pairs, negative->unlimited

Referenced by madness::PNO::adaptive_solver(), initialize(), madness::PNO::initialize_pairs(), is_consistent(), madness::PNO::iterate_pairs(), madness::PNO::iterate_pairs_internal(), operator=(), madness::PNO::pno_compress(), and madness::PNO::truncate_pair_ranks().

◆ meminfo

MemInfo madness::PNOPairs::meminfo
mutable

information about the used memory

Referenced by madness::PNO::iterate_pairs_internal(), madness::PNO::truncate_pairs(), and update_meminfo().

◆ nocc

const size_t madness::PNOPairs::nocc

number of active occupied orbitals

Referenced by PNOPairs(), initialize(), is_consistent(), madness::PNO::pno_compress(), and madness::PNO::update_pno().

◆ npairs

const size_t madness::PNOPairs::npairs

number of Pairs

Referenced by madness::PNO::adaptive_solver(), madness::PNO::canonicalize(), madness::PNO::compute_cispd_correction_gs(), is_consistent(), madness::PNO::iterate_pairs(), reassemble(), reassemble(), madness::PNO::solve_cispd(), and madness::PNO::solve_mp2().

◆ pno_ij

vfT madness::PNOPairs::pno_ij

the PNOs for all Pairs

Referenced by madness::PNO::adaptive_solver(), madness::PNO::canonicalize(), madness::PNO::compute_cispd_correction_es(), madness::PNO::compute_cispd_correction_gs(), madness::PNO::compute_cispd_fluctuation_matrix(), madness::PNO::compute_cispd_fluctuation_potential(), madness::PNO::compute_fluctuation_potential(), madness::PNO::compute_projected_mp2_energies(), empty(), extract(), madness::PNO::grow_rank(), initialize(), madness::PNO::initialize_pairs(), is_consistent(), madness::PNO::iterate_pairs_internal(), madness::PNO::load_pnos(), operator=(), madness::PNO::orthonormalize_cholesky(), madness::PNO::pno_compress(), madness::PNO::print_ranks(), reassemble(), madness::PNO::save_pnos(), madness::PNO::solve_cispd(), madness::PNO::solve_mp2(), madness::PNO::t_solve(), madness::PNO::transform_pairs(), madness::PNO::truncate_pair_ranks(), madness::PNO::truncate_pairs(), update_meminfo(), and madness::PNO::update_pno().

◆ rdm_evals_ij

std::valarray<Tensor<double> > madness::PNOPairs::rdm_evals_ij

PNO eigenvalues.

Referenced by madness::PNO::canonicalize(), and madness::PNO::iterate_pairs_internal().

◆ S_ij_ik

PNOTensors::Tensor_IJ_IK<double> madness::PNOPairs::S_ij_ik

PNO overlaps.

Referenced by clear_intermediates(), madness::PNO::iterate_pairs_internal(), madness::PNO::t_solve(), madness::PNO::transform_pairs(), and madness::PNO::update_pno().

◆ S_ij_kj

PNOTensors::Tensor_IJ_KJ<double> madness::PNOPairs::S_ij_kj

PNO overlaps.

Referenced by clear_intermediates(), madness::PNO::iterate_pairs_internal(), madness::PNO::t_solve(), madness::PNO::transform_pairs(), and madness::PNO::update_pno().

◆ t_ij

std::valarray<Tensor<double> > madness::PNOPairs::t_ij

the amplitudes for all Pairs

Referenced by clear_intermediates(), madness::PNO::compute_cispd_correction_es(), madness::PNO::compute_cispd_correction_gs(), madness::PNO::compute_projected_mp2_energies(), initialize(), madness::PNO::initialize_pairs(), is_consistent(), madness::PNO::iterate_pairs_internal(), operator=(), madness::PNO::orthonormalize_cholesky(), madness::PNO::pno_compress(), madness::PNO::t_solve(), madness::PNO::transform_pairs(), and madness::PNO::update_pno().

◆ type

const PairType madness::PNOPairs::type

type (i.e. MP2_PAIRTYPE, CISPD_PAIRTYPE, later CCSD etc

Referenced by madness::PNO::compute_cispd_correction_es(), madness::PNO::compute_cispd_correction_gs(), madness::PNO::initialize_pairs(), is_consistent(), madness::PNO::iterate_pairs(), madness::PNO::iterate_pairs_internal(), name(), operator=(), madness::F12Potentials::print_pair_energies(), madness::PNO::solve_mp2(), madness::PNO::t_solve(), madness::PNO::update_fluctuation_potentials(), and madness::PNO::update_pno().

◆ W_ij

std::valarray<Tensor<double> > madness::PNOPairs::W_ij

Fluctuation matrix.

Referenced by clear_intermediates(), madness::PNO::compute_cispd_fluctuation_matrix(), initialize(), is_consistent(), madness::PNO::iterate_pairs_internal(), madness::PNO::orthonormalize_cholesky(), madness::PNO::t_solve(), madness::PNO::transform_pairs(), and madness::PNO::update_pno().

◆ W_ij_i

vfT madness::PNOPairs::W_ij_i

Fluctuation Potential.

Referenced by clear_intermediates(), madness::PNO::compute_cispd_fluctuation_potential(), madness::PNO::compute_fluctuation_potential(), initialize(), madness::PNO::iterate_pairs_internal(), madness::PNO::orthonormalize_cholesky(), madness::PNO::transform_pairs(), madness::PNO::truncate_pairs(), update_meminfo(), and madness::PNO::update_pno().

◆ W_ij_j

vfT madness::PNOPairs::W_ij_j

Fluctuation Potential.

Referenced by clear_intermediates(), madness::PNO::compute_cispd_fluctuation_potential(), madness::PNO::compute_fluctuation_potential(), initialize(), madness::PNO::iterate_pairs_internal(), madness::PNO::orthonormalize_cholesky(), madness::PNO::transform_pairs(), madness::PNO::truncate_pairs(), update_meminfo(), and madness::PNO::update_pno().

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