MADNESS  0.10.1
Public Types | Public Member Functions | Static Public Member Functions | Public Attributes | List of all members
madness::PNO Class Reference

#include <PNO.h>

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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. More...
 
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 More...
 
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) More...
 
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) More...
 
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. More...
 
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. More...
 
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 More...
 
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 More...
 
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 More...
 
std::vector< poperatorT > make_bsh_operators (World &world, const tensorT &evals) const
 Convenience function to initialize all bsh operators. More...
 
size_t nact () const
 
std::string name () const
 
size_t nocc () const
 convenience More...
 
OrbitalIterator oit () const
 convenience More...
 
PNOPairs orthonormalize_cholesky (PNOPairs &pairs) const
 convenience More...
 
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. More...
 
void print_ranks (const PNOPairs &pairs) const
 Print information about the PNO rank of all pairs (i.e. the number of PNO functions) More...
 
void save_pnos (const PNOPairs &pairs) const
 save PNOs on disc More...
 
virtual bool selftest ()
 
void solve () const
 
void solve (std::vector< PNOPairs > &all_pairs) const
 Solve for the PairType that is given. More...
 
std::vector< PNOPairs > solve_cispd (std::vector< PNOPairs > &pairs) const
 solve the PNO-CIS(D) equations More...
 
PNOPairs solve_mp2 (PNOPairs &pairs) const
 
void solve_mp2 (std::vector< PNOPairs > &pairs) const
 solve PNO-MP2 equations More...
 
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 More...
 
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 More...
 
PNOPairs truncate_pair_ranks (PNOPairs &pairs) const
 Truncate the ranks of pairs to the given maxrank. More...
 
PNOPairs truncate_pairs (PNOPairs &pairs) const
 
void update_fluctuation_potentials (PNOPairs &pairs) const
 compute all fluctuation potentials and store them in the pair structure More...
 
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 More...
 
Fock< double, 3 > F
 
F12Potentials f12
 
Coulomb< double, 3 > J
 
ParametrizedExchange K
 
CCMessenger msg
 
Nemo nemo
 
PNOParameters param
 calculation parameters More...
 
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 madness::CoulombOperatorPtr(), f12, madness::PNOParameters::freeze(), madness::Nemo::get_calc(), MADNESS_ASSERT, nemo, madness::PNOParameters::op_thresh(), param, madness::F12Potentials::param, poisson, and world.

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::PNOParameters::econv_macro(), madness::PNOParameters::econv_micro(), madness::PNOParameters::econv_pairs(), madness::PairEnergies::eij, madness::PNOPairs::empty(), madness::EMPTY_GUESSTYPE, madness::PNOPairs::energies, energy, madness::PNOParameters::exop(), freeze_insignificant_pairs(), madness::PNOPairs::frozen_ij, grow_rank(), initialize_pairs(), iterate_pairs_internal(), madness::guessfactory::make_predefined_exop_strings(), madness::PNOParameters::maxiter_macro(), madness::PNOParameters::maxiter_micro(), madness::PNOParameters::maxrank(), madness::PNOPairs::maxranks_ij, msg, madness::PNOPairs::name(), madness::PNOPairs::npairs, madness::CCMessenger::output(), PAIRLOOP, param, madness::PNOPairs::pno_ij, madness::World::rank(), madness::PNOParameters::rank_increase(), madness::CCMessenger::section(), madness::PairEnergies::total_energy(), and world.

Referenced by iterate_pairs().

◆ canonicalize()

void madness::PNO::canonicalize ( PNOPairs &  v) const
Parameters
[in,out]Aon input = real symmetric matrix, on output = diagonal matrix of eigenvalues (from smallest to largest)
[in,out]von 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::World::rank(), 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 madness::F12Potentials::acmos, f12, J, K, param, poisson, Q, madness::PNOParameters::thresh(), 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::F12Potentials::acmos, 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::F12Potentials::acmos, madness::apply(), b, madness::PairEnergies::eijs, f12, ij(), madness::inner(), k, 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::F12Potentials::acmos, madness::apply(), madness::F12Potentials::compute_fQg_integral(), madness::PairEnergies::eijt_f12, f12, madness::F12Potentials::fop, madness::inner(), msg, pit(), poisson, madness::timer::print(), Q, 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::F12Potentials::acmos, madness::apply(), madness::F12Potentials::compute_fQg_integral(), madness::PairEnergies::eijs_f12, f12, madness::PNOParameters::f12(), madness::F12Potentials::fop, ij(), madness::inner(), k, 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 a, madness::F12Potentials::acKmos, madness::F12Potentials::acmos, b, madness::PNOPairs::cis, madness::Tensor< T >::clear(), madness::F12Potentials::compute_regularized_fluctuation_matrix(), madness::F12Potentials::compute_xyab_integrals(), madness::ElectronPairIterator::diagonal(), f12, madness::PNOParameters::f12(), madness::F12Potentials::fop, madness::ElectronPairIterator::i(), madness::ElectronPairIterator::ij(), madness::ElectronPairIterator::j(), k, 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::F12Potentials::acmos, 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::PNOParameters::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::F12Potentials::acmos, madness::apply(), madness::F12Potentials::compute_regularized_fluctuation_matrix(), madness::ElectronPairIterator::diagonal(), f12, madness::PNOParameters::f12(), madness::WorldGopInterface::fence(), madness::get_size(), madness::World::gop, madness::ElectronPairIterator::i(), madness::ElectronPairIterator::j(), K, madness::matrix_inner(), madness::mul(), param, poisson, madness::World::rank(), 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 madness::F12Potentials::acmos, compute_V_aj_i(), compute_Vreg_aj_i(), madness::ElectronPairIterator::diagonal(), f12, madness::PNOParameters::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::F12Potentials::acmos, madness::apply(), b, madness::PairEnergies::eijs, madness::PairEnergies::eijt, madness::PNOPairs::energies, madness::PairEnergies::energy, f12, 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::PNOParameters::f12(), MADNESS_ASSERT, madness::mul(), param, poisson, madness::PNOParameters::thresh(), 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 madness::F12Potentials::apply_regularized_potential(), f12, madness::PNOParameters::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 madness::F12Potentials::acKmos, madness::F12Potentials::acmos, madness::F12Potentials::apply_regularized_potential(), f12, madness::PNOParameters::f12(), MADNESS_ASSERT, param, Q, madness::PNOParameters::thresh(), 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::F12Potentials::acmos, madness::apply(), f12, madness::F12Potentials::fop, 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::F12Potentials::fop, 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 madness::F12Parameters::energytype(), f12, madness::PNOParameters::f12(), madness::HYLLERAAS_ENERGYTYPE, param, madness::F12Potentials::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::PNOParameters::active_pairs_of_orbital(), madness::PNOParameters::econv_pairs(), madness::PairEnergies::eij, madness::PNOPairs::energies, madness::PNOParameters::freeze(), madness::PNOParameters::freeze_pairs(), madness::PNOParameters::freeze_pairs_of_orbital(), madness::PNOPairs::frozen_ij, msg, madness::PNOPairs::name(), PAIRLOOP, param, madness::PNOParameters::thresh(), 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::PNOParameters::exop_trigo(), madness::PNOParameters::freeze(), madness::PNOPairs::frozen_ij, madness::Nemo::get_calc(), madness::BasisFunctions::guess_with_exop(), MADNESS_ASSERT, madness::PNOParameters::maxrank(), 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::PNOParameters::exop(), madness::EXOP_GUESSTYPE, madness::PNOParameters::exop_trigo(), madness::f, madness::FROM_FILE_GUESSTYPE, madness::Nemo::get_calc(), madness::BasisFunctions::guess_contracted_virtuals_from_file(), madness::BasisFunctions::guess_virtuals_internal(), madness::BasisFunctions::guess_with_exop(), madness::BasisFunctions::guess_with_psi4(), madness::PNOParameters::guesstype(), MADNESS_EXCEPTION, nemo, param, madness::PNOParameters::partial_wave(), madness::PARTIAL_WAVE_GUESSTYPE, madness::PNOParameters::predefined_guess(), madness::BasisFunctions::predefined_guess(), madness::PREDEFINED_GUESSTYPE, madness::PSI4_GUESSTYPE, Q, madness::SCF_GUESSTYPE, test(), and madness::UNKNOWN_GUESSTYPE.

Referenced by initialize_pairs().

◆ help()

static 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::PNOParameters::diagonal(), madness::EMPTY_GUESSTYPE, madness::EXOP_GUESSTYPE, madness::PNOParameters::freeze(), madness::PNOPairs::frozen_ij, madness::Nemo::get_calc(), madness::get_size(), guess_virtuals(), madness::PNOParameters::guesstype(), load_pnos(), madness::PNOParameters::maxrank(), madness::PNOPairs::maxranks_ij, msg, nemo, madness::PNOParameters::no_guess(), madness::ElectronPairIterator::npairs(), orthonormalize_cholesky(), madness::orthonormalize_rrcd(), PAIRLOOP, param, pit(), madness::PNOPairs::pno_ij, madness::timer::print(), Q, madness::World::rank(), madness::PNOParameters::restart(), madness::PNOPairs::t_ij, madness::PNOParameters::thresh(), 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, param, and madness::PNOParameters::restart().

◆ 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 madness::PNOParameters::adaptive_solver(), adaptive_solver(), madness::ALL_PAIRTYPE, madness::PNOParameters::econv_micro(), madness::PNOPairs::empty(), madness::EXOP_GUESSTYPE, madness::PNOParameters::guesstype(), initialize_pairs(), iterate_pairs_internal(), MADNESS_EXCEPTION, madness::PNOParameters::maxiter_micro(), madness::PNOParameters::maxrank(), madness::PNOPairs::maxranks_ij, msg, madness::PNOPairs::npairs, madness::CCMessenger::output(), PAIRLOOP, param, print_ranks(), madness::CCMessenger::section(), madness::PNOPairs::type, and madness::CCMessenger::warning().

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::F12Potentials::acmos, madness::ALL_PAIRTYPE, canonicalize(), madness::PNOParameters::canonicalize_pno(), madness::PNOParameters::chunk(), 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::PNOParameters::freeze(), madness::PNOPairs::frozen_ij, madness::Nemo::get_calc(), madness::get_size(), ij(), PNOTensors::Tensor_IJ_IK< T >::is_initialized(), PNOTensors::Tensor_IJ_KJ< T >::is_initialized(), J, k, K, madness::PNOPairs::Kpno_ij, madness::CISData::Kx, MADNESS_ASSERT, MADNESS_EXCEPTION, madness::matrix_inner(), maxiter, madness::PNOParameters::maxiter(), madness::PNOPairs::maxranks_ij, madness::PNOPairs::meminfo, msg, madness::PNOPairs::name(), nemo, madness::PNOParameters::no_compute(), madness::PNOParameters::no_opt(), madness::PNOParameters::no_opt_in_first_iteration(), madness::F12Potentials::npairs(), madness::CISData::number, oit(), omega, madness::CISData::omega, orthonormalize_cholesky(), PAIRLOOP, param, pit(), madness::F12Potentials::pit(), pno_compress(), madness::PNOPairs::pno_ij, madness::MyTimer::print(), madness::print(), print_ranks(), madness::World::rank(), madness::PNOPairs::rdm_evals_ij, madness::PNOPairs::reassemble(), PNOTensors::Tensor_IJ_IK< T >::reset(), PNOTensors::Tensor_IJ_KJ< T >::reset(), madness::PNOParameters::restart(), 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(), madness::CCMessenger::subsection(), T, madness::PNOPairs::t_ij, t_solve(), TIMER, madness::PairEnergies::total_energy(), madness::PNOParameters::tpno(), madness::PNOParameters::tpno_tight(), madness::ElectronPairIterator::tridx(), 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::Nemo::get_calc(), MADNESS_EXCEPTION, nemo, madness::PNOParameters::op_thresh(), param, PROFILE_MEMBER_FUNC, madness::BaseTensor::size(), and world.

Referenced by update_pno().

◆ nact()

size_t madness::PNO::nact ( ) const
inline

References madness::PNOParameters::freeze(), madness::Nemo::get_calc(), 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 madness::Nemo::get_calc(), and nemo.

Referenced by solve_cispd(), and solve_mp2().

◆ oit()

OrbitalIterator madness::PNO::oit ( ) const
inline

convenience

References madness::PNOParameters::freeze(), madness::Nemo::get_calc(), 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(), 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, and madness::F12Potentials::pit().

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, ij(), madness::inner(), k, madness::PNOPairs::maxranks_ij, msg, madness::PNOPairs::nocc, PNOTensors::ntri(), pit(), madness::PNOPairs::pno_ij, madness::timer::print(), madness::print(), madness::World::rank(), madness::syev(), T, madness::PNOPairs::t_ij, TIMER, transform_pairs(), and world.

Referenced by iterate_pairs_internal().

◆ print_parameters()

static void madness::PNO::print_parameters ( )
inlinestatic

References param, madness::QCCalculationParametersBase::print(), madness::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, max, 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

Referenced by main().

◆ solve() [2/2]

void madness::PNO::solve ( std::vector< PNOPairs > &  all_pairs) const

Solve for the PairType that is given.

References madness::F12Potentials::acmos, madness::PNOParameters::cispd(), madness::PNOParameters::debug(), f12, madness::PNOParameters::f12(), madness::MP2_PAIRTYPE, oit(), param, madness::F12Potentials::param, pit(), madness::QCCalculationParametersBase::print(), madness::print(), madness::World::rank(), madness::set_thresh(), solve_cispd(), solve_mp2(), madness::PNOParameters::thresh(), and world.

◆ solve_cispd()

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

solve the PNO-CIS(D) equations

References madness::F12Potentials::acmos, madness::ALL_PAIRTYPE, madness::PNOPairs::cis, madness::PNOParameters::cispd(), 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, madness::PNOParameters::f12(), madness::PNOParameters::freeze(), get_average_rank(), iterate_pairs(), madness::load(), MADNESS_ASSERT, madness::MP2_PAIRTYPE, msg, name(), madness::PNOParameters::no_compute(), nocc(), madness::ElectronPairIterator::nocc(), madness::PNOPairs::npairs, omega, madness::CISData::omega, param, pit(), madness::PNOPairs::pno_ij, madness::MyTimer::print(), madness::F12Potentials::print_pair_energies(), madness::World::rank(), madness::CCMessenger::section(), 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::F12Potentials::compute_f12_energies(), madness::F12Potentials::compute_projected_f12_energies(), madness::PairEnergies::eijs, madness::PairEnergies::eijs_f12, madness::PairEnergies::eijt, madness::PairEnergies::eijt_f12, madness::PNOPairs::energies, madness::PairEnergies::energy, madness::PairEnergies::energy_f12, madness::F12Parameters::energytype(), f12, madness::PNOParameters::f12(), get_average_rank(), madness::HYLLERAAS_ENERGYTYPE, iterate_pairs(), madness::MP2_PAIRTYPE, msg, nocc(), madness::ElectronPairIterator::nocc(), madness::F12Potentials::npairs(), madness::PNOPairs::npairs, param, madness::F12Potentials::param, pit(), madness::PNOPairs::pno_ij, madness::MyTimer::print(), madness::F12Potentials::print_f12_energies(), madness::F12Potentials::print_pair_energies(), madness::PROJECTED_ENERGYTYPE, madness::World::rank(), madness::CCMessenger::section(), 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 madness::F12Potentials::acmos, f12, and madness::MP2_PAIRTYPE.

Referenced by solve(), and solve_cispd().

◆ 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(), copy(), madness::PNOParameters::debug(), 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::HYLLERAAS_ENERGYTYPE, ij(), madness::inner(), k, madness::PNOParameters::kain(), madness::PNOParameters::kain_subspace(), MADNESS_ASSERT, madness::PNOParameters::maxiter_t(), madness::MP2_PAIRTYPE, msg, oit(), omega, madness::CISData::omega, PAIRLOOP, param, pit(), madness::F12Potentials::pit(), madness::PNOPairs::pno_ij, madness::print(), madness::F12Potentials::print_pair_energies(), madness::World::rank(), madness::PNOPairs::S_ij_ik, madness::PNOPairs::S_ij_kj, madness::XNonlinearSolver< T, C, Alloc >::set_maxsub(), madness::PNOPairs::t_ij, madness::ElectronPairIterator::tridx(), madness::PNOPairs::type, madness::PairEnergies::update(), madness::XNonlinearSolver< T, C, Alloc >::update(), madness::PNOPairs::W_ij, madness::CCMessenger::warning(), 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 >::get_thresh(), ij(), madness::inner(), k, madness::PNOPairs::Kpno_ij, oit(), PAIRLOOP, pit(), madness::F12Potentials::pit(), madness::PNOPairs::pno_ij, madness::PNOPairs::S_ij_ik, madness::PNOPairs::S_ij_kj, madness::PNOPairs::t_ij, thresh, TIMER, madness::transform(), madness::ElectronPairIterator::tridx(), 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::append(), madness::compress(), madness::PNOPairs::extract(), madness::PNOPairs::Kpno_ij, madness::PNOPairs::meminfo, msg, PAIRLOOP, param, madness::PNOPairs::pno_ij, madness::timer::print(), thresh, madness::PNOParameters::thresh(), 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::PNOParameters::chunk(), madness::PNOPairs::cis, madness::CISPD_PAIRTYPE, madness::PNOPairs::clear_intermediates(), madness::PNOParameters::dconv(), madness::PNOParameters::debug(), dist(), std::distance(), e(), madness::PNOPairs::extract(), f12, madness::PNOPairs::F_ij, madness::PNOPairs::frozen_ij, 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, K, madness::PNOPairs::Kpno_ij, MADNESS_ASSERT, make_bsh_operators(), msg, madness::PNOPairs::name(), madness::PNOPairs::nocc, oit(), omega, madness::CISData::omega, PAIRLOOP, param, pit(), madness::F12Potentials::pit(), madness::PNOPairs::pno_ij, madness::timer::print(), madness::print(), Q, madness::World::rank(), 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::ElectronPairIterator::tridx(), madness::truncate(), madness::ParametrizedExchange::type, 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 grow_rank(), and guess_virtuals().

◆ F

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

Referenced by 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_commutator_response(), compute_Vreg_aj_i_fock_residue(), energytype(), iterate_pairs_internal(), pit(), solve(), solve_cispd(), solve_mp2(), t_solve(), transform_pairs(), and update_pno().

◆ J

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

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

◆ K

ParametrizedExchange madness::PNO::K

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

◆ V

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

Referenced by 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_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:
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