MADNESS
0.10.1
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#include <PNOStructures.h>
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 More... | |
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 More... | |
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 More... | |
Public Attributes | |
CISData | cis |
CIS excitation structure. More... | |
PairEnergies | energies |
all Pair Energies More... | |
std::valarray< Tensor< double > > | F_ij |
Fock matrices of the PNOs. More... | |
std::valarray< bool > | frozen_ij |
if true then pairs are frozen and not optimized (but still contribute to energy -> not frozen core) More... | |
vfT | Kpno_ij |
Exchange Intermediate. More... | |
std::valarray< int > | maxranks_ij |
maxranks for all pairs, negative->unlimited More... | |
MemInfo | meminfo |
information about the used memory More... | |
const size_t | nocc |
number of active occupied orbitals More... | |
const size_t | npairs |
number of Pairs More... | |
vfT | pno_ij |
the PNOs for all Pairs More... | |
std::valarray< Tensor< double > > | rdm_evals_ij |
PNO eigenvalues. More... | |
PNOTensors::Tensor_IJ_IK< double > | S_ij_ik |
PNO overlaps. More... | |
PNOTensors::Tensor_IJ_KJ< double > | S_ij_kj |
PNO overlaps. More... | |
std::valarray< Tensor< double > > | t_ij |
the amplitudes for all Pairs More... | |
const PairType | type |
type (i.e. MP2_PAIRTYPE, CISPD_PAIRTYPE, later CCSD etc More... | |
std::valarray< Tensor< double > > | W_ij |
Fluctuation matrix. More... | |
vfT | W_ij_i |
Fluctuation Potential. More... | |
vfT | W_ij_j |
Fluctuation Potential. More... | |
POD for PNO code.
typedef std::valarray<vector_real_function_3d> madness::PNOPairs::vfT |
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inline |
References initialize().
References cis, initialize(), MADNESS_ASSERT, nocc, and madness::CISData::x.
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().
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inline |
check if all pairs are empty
Referenced by madness::PNO::adaptive_solver(), and madness::PNO::iterate_pairs().
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().
void madness::PNOPairs::initialize | ( | const std::size_t & | nocc | ) |
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().
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().
References energies, frozen_ij, MADNESS_ASSERT, maxranks_ij, pno_ij, t_ij, and type.
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inline |
Referenced by madness::PNO::iterate_pairs_internal(), and madness::PNO::update_pno().
PNOPairs::vfT madness::PNOPairs::reassemble | ( | const vector_real_function_3d & | v, |
vfT & | result | ||
) | const |
PNOPairs::MemInfo madness::PNOPairs::update_meminfo | ( | ) | const |
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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().
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().
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().
std::valarray<Tensor<double> > madness::PNOPairs::F_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().
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().
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().
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mutable |
information about the used memory
Referenced by madness::PNO::iterate_pairs_internal(), madness::PNO::truncate_pairs(), and update_meminfo().
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().
const size_t madness::PNOPairs::npairs |
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().
std::valarray<Tensor<double> > madness::PNOPairs::rdm_evals_ij |
PNO eigenvalues.
Referenced by madness::PNO::canonicalize(), and madness::PNO::iterate_pairs_internal().
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().
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().
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().
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().
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().
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().
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().