MADNESS 0.10.1
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#include <CC2.h>
Public Member Functions | |
CC2 (World &world_, const commandlineparser &parser, const std::shared_ptr< Nemo > nemo_) | |
virtual | ~CC2 () |
bool | check_core_valence_separation (const Tensor< double > &fmat) const |
double | compute_mp3 (const Pairs< CCPair > &mp2pairs) const |
Tensor< double > | enforce_core_valence_separation (const Tensor< double > &fmat) |
bool | initialize_pairs (Pairs< CCPair > &pairs, const CCState ftype, const CalcType ctype, const CC_vecfunction &tau, const CC_vecfunction &x, const size_t extitation, const Info &info) const |
read pairs from file or initialize new ones | |
CC_vecfunction | initialize_singles (const FuncType type, const int ex=-1) const |
read singles from file or initialize new ones | |
bool | iterate_adc2_pairs (Pairs< CCPair > &cispd, const CC_vecfunction &ccs) |
bool | iterate_adc2_singles (Pairs< CCPair > &mp2, CC_vecfunction &singles, Pairs< CCPair > &x, Info &info) |
bool | iterate_ccs_singles (CC_vecfunction &x, Info &info) const |
bool | iterate_pair (CCPair &pair, const CC_vecfunction &singles=CC_vecfunction(UNDEFINED)) const |
Iterates a pair of the CC2 doubles equations. | |
std::string | name () const |
void | output_calc_info_schema (const std::string model, const double &energy) const |
void | plot (const real_function_3d &f, const std::string &msg="unspecified function") const |
virtual bool | selftest () |
void | solve () |
solve the CC2 ground state equations, returns the correlation energy | |
double | solve_cc2 (CC_vecfunction &tau, Pairs< CCPair > &u, Info &info) const |
std::vector< CC_vecfunction > | solve_ccs () const |
double | solve_cispd (Pairs< CCPair > &doubles, const Pairs< CCPair > &mp2_pairs, const CC_vecfunction &cis_singles) |
std::tuple< Pairs< CCPair >, CC_vecfunction, double > | solve_lrcc2 (Pairs< CCPair > &gs_doubles, const CC_vecfunction &gs_singles, const CC_vecfunction &cis, const std::size_t excitation, Info &info) const |
solve the excited state LR-CC2 equations for a given excitation | |
double | solve_mp2_coupled (Pairs< CCPair > &doubles, Info &info) |
void | store_singles (const CC_vecfunction &singles, const int ex=-1) const |
store singles to file | |
bool | update_constant_part_adc2 (const CC_vecfunction &ccs, CCPair &pair) |
bool | update_constant_part_cc2_gs (const CC_vecfunction &tau, CCPair &pair) |
bool | update_constant_part_cispd (const CC_vecfunction &ccs, CCPair &pair) |
bool | update_constant_part_lrcc2 (CCPair &pair, const CC_vecfunction &tau, const CC_vecfunction &x) |
double | value () |
double | value (const Tensor< double > &x) |
Should return the value of the objective function. | |
Public Member Functions inherited from madness::OptimizationTargetInterface | |
virtual | ~OptimizationTargetInterface () |
virtual Tensor< double > | gradient (const Tensor< double > &x) |
Should return the derivative of the function. | |
virtual bool | provides_gradient () const |
Override this to return true if the derivative is implemented. | |
double | test_gradient (Tensor< double > &x, double value_precision, bool doprint=true) |
Numerical test of the derivative ... optionally prints to stdout, returns max abs error. | |
virtual void | value_and_gradient (const Tensor< double > &x, double &value, Tensor< double > &gradient) |
Reimplement if more efficient to evaluate both value and gradient in one call. | |
Static Public Member Functions | |
static Pairs< real_function_6d > | compute_local_coupling (const Pairs< real_function_6d > &pairs, const Info &info) |
add the coupling terms for local MP2 | |
static Pairs< real_function_6d > | compute_local_coupling (const std::vector< CCPair > &vpairs, const Info &info) |
forward to the other function (converting CCPair to real_function) | |
static std::vector< real_function_3d > | compute_local_coupling (const std::vector< real_function_3d > &singles, const Info &info) |
compute the coupling of singles function if orbitals are localized | |
static void | help () |
static bool | iterate_cc2_singles (World &world, CC_vecfunction &singles, Pairs< CCPair > &doubles, Info &info) |
static bool | iterate_lrcc2_pairs (World &world, const CC_vecfunction &cc2_s, const CC_vecfunction lrcc2_s, Pairs< CCPair > &lrcc2_d, const Info &info) |
static bool | iterate_lrcc2_singles (World &world, const CC_vecfunction &cc2_s, Pairs< CCPair > &cc2_d, CC_vecfunction &lrcc2_s, Pairs< CCPair > lrcc2_d, Info &info) |
static bool | iterate_singles (World &world, CC_vecfunction &singles, const CC_vecfunction singles2, Pairs< CCPair > &gs_doubles, Pairs< CCPair > &ex_doubles, const CalcType ctype, const std::size_t maxiter, Info &info) |
static void | print_parameters () |
static void | update_reg_residues_ex (World &world, const CC_vecfunction &singles, const CC_vecfunction &response, Pairs< CCPair > &doubles, const Info &info) |
static void | update_reg_residues_gs (World &world, const CC_vecfunction &singles, Pairs< CCPair > &doubles, const Info &info) |
Public Attributes | |
CCPotentials | CCOPS |
The CC Operator Class. | |
std::shared_ptr< Nemo > | nemo |
The SCF Calculation. | |
CCMessenger & | output |
Formated Output (same as used in CC2Potentials structure) | |
CCParameters | parameters |
Structure holds all the parameters used in the CC2 calculation. | |
std::shared_ptr< TDHF > | tdhf |
The excited state cis calculation. | |
PairVectorMap | triangular_map |
map Pair struct to vector | |
World & | world |
The World. | |
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inline |
References madness::CCParameters::dmin(), madness::CCParameters::information(), nemo, output, parameters, madness::CCParameters::sanity_check(), madness::CCMessenger::section(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_special_level(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), tdhf, madness::CCParameters::thresh_3D(), madness::CCParameters::thresh_6D(), and world.
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bool madness::CC2::check_core_valence_separation | ( | const Tensor< double > & | fmat | ) | const |
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add the coupling terms for local MP2
\sum_{k\neq i} f_ki |u_kj> + \sum_{l\neq j} f_lj |u_il>
References madness::Pairs< T >::allpairs, madness::FunctionFactory< T, NDIM >::compressed(), madness::copy(), madness::WorldGopInterface::fence(), madness::Info::fock, madness::CCParameters::freeze(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, madness::Pairs< T >::insert(), k, MADNESS_EXCEPTION, madness::Info::mo_ket, madness::Info::parameters, q(), madness::swap_particles(), thresh, and world.
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inlinestatic |
forward to the other function (converting CCPair to real_function)
References a, compute_local_coupling(), madness::Pairs< T >::convert(), and madness::Pairs< T >::insert().
Referenced by compute_local_coupling(), iterate_lrcc2_pairs(), iterate_singles(), solve_cc2(), and solve_mp2_coupled().
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inlinestatic |
compute the coupling of singles function if orbitals are localized
References madness::BaseTensor::dim(), madness::Info::fock, madness::CCParameters::freeze(), MADNESS_CHECK_THROW, madness::Info::parameters, madness::transform(), and world.
References CCOPS, and madness::MP3::mp3_energy_contribution_macrotask_driver().
Referenced by solve().
References madness::Localizer::check_core_valence_separation(), madness::copy(), madness::Localizer::localize(), MADNESS_CHECK, nemo, madness::print(), madness::World::rank(), madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets(), madness::Localizer::set_enforce_core_valence_separation(), madness::Localizer::set_method(), madness::Localizer::set_metric(), madness::BaseTensor::size(), and world.
Referenced by solve().
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inlinestatic |
References madness::print(), and madness::print_header2().
bool madness::CC2::initialize_pairs | ( | Pairs< CCPair > & | pairs, |
const CCState | ftype, | ||
const CalcType | ctype, | ||
const CC_vecfunction & | tau, | ||
const CC_vecfunction & | x, | ||
const size_t | extitation, | ||
const Info & | info | ||
) | const |
read pairs from file or initialize new ones
References madness::assign_name(), CCOPS, madness::CCPair::constant_part, madness::CT_CC2, madness::CT_MP2, madness::Pairs< T >::empty(), madness::error(), madness::EXCITED_STATE, madness::CCParameters::freeze(), madness::GROUND_STATE, madness::Pairs< T >::insert(), MADNESS_ASSERT, name(), madness::CCPair::name(), parameters, madness::PARTICLE, madness::print(), madness::World::rank(), madness::RESPONSE, madness::CC_vecfunction::type, and world.
Referenced by solve(), and solve_lrcc2().
CC_vecfunction madness::CC2::initialize_singles | ( | const FuncType | type, |
const int | ex = -1 |
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) | const |
read singles from file or initialize new ones
References CCOPS, madness::CCParameters::freeze(), madness::CC_vecfunction::insert(), madness::CC_vecfunction::load_restartdata(), madness::name(), parameters, madness::print(), madness::World::rank(), madness::type(), and world.
Referenced by solve().
bool madness::CC2::iterate_adc2_pairs | ( | Pairs< CCPair > & | cispd, |
const CC_vecfunction & | ccs | ||
) |
References madness::Pairs< T >::allpairs, madness::CCPair::bsh_eps, CCOPS, madness::CCPair::i, iterate_pair(), madness::CCPair::j, MADNESS_ASSERT, madness::CC_vecfunction::omega, output, madness::RESPONSE, madness::CCMessenger::section(), madness::CC_vecfunction::type, and update_constant_part_adc2().
Referenced by solve().
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References madness::CCIntermediatePotentials::clear_response(), madness::CT_ADC2, madness::Info::intermediate_potentials, madness::CCParameters::iter_max_3D(), iterate_singles(), MADNESS_ASSERT, parameters, madness::RESPONSE, madness::CC_vecfunction::type, madness::UNDEFINED, and world.
Referenced by solve().
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inlinestatic |
convencience function to iterate the CC2 ground state singles, makes the right call on the iterate_singles functions
References madness::CCIntermediatePotentials::clear_all(), madness::CT_CC2, madness::Info::intermediate_potentials, madness::CCParameters::iter_max_3D(), iterate_singles(), madness::Info::parameters, madness::RESPONSE, and world.
Referenced by solve_cc2().
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convencience function to iterate the CCS Response singles, makes the right call on the iterate_singles functions
References madness::CCIntermediatePotentials::clear_response(), madness::CT_LRCCS, madness::Info::intermediate_potentials, madness::CCParameters::iter_max_3D(), iterate_singles(), madness::Info::parameters, madness::PARTICLE, and world.
Referenced by solve(), and solve_lrcc2().
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References compute_local_coupling(), madness::CCParameters::dconv_6D(), madness::CCParameters::debug(), madness::CCParameters::freeze(), madness::CC_vecfunction::get_vecfunction(), MADNESS_ASSERT, maxiter, madness::Info::mo_ket, name(), madness::norm2(), p(), madness::Pairs< T >::pairs2vector(), madness::Info::parameters, madness::print(), madness::print_header3(), madness::print_size(), madness::World::rank(), madness::reconstruct(), residual(), madness::RESPONSE, madness::save(), task(), tc, triangular_map, madness::PairVectorMap::triangular_map(), madness::CC_vecfunction::type, u(), madness::Pairs< T >::vector2pairs(), madness::wall_time(), and world.
Referenced by solve_lrcc2().
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inlinestatic |
References madness::CCIntermediatePotentials::clear_response(), madness::CT_LRCC2, madness::Info::intermediate_potentials, madness::CCParameters::iter_max_3D(), iterate_singles(), MADNESS_ASSERT, madness::Info::parameters, madness::PARTICLE, madness::RESPONSE, madness::CC_vecfunction::type, and world.
Referenced by solve_lrcc2().
bool madness::CC2::iterate_pair | ( | CCPair & | pair, |
const CC_vecfunction & | singles = CC_vecfunction(UNDEFINED) |
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) | const |
Iterates a pair of the CC2 doubles equations.
References madness::assign_name(), bsh_eps, madness::CCPair::bsh_eps, CCOPS, madness::CCPair::constant_part, madness::copy(), madness::CT_ADC2, madness::CT_CC2, madness::CT_CISPD, madness::CT_MP2, madness::CCPair::ctype, madness::CCParameters::dconv_6D(), madness::CCParameters::debug(), delta, madness::NonlinearSolverND< NDIM >::do_print, madness::CCParameters::econv_pairs(), madness::error(), madness::EXCITED_STATE, madness::CCPair::function(), madness::CC_vecfunction::get_vecfunction(), madness::GROUND_STATE, madness::CCTimer::info(), madness::CCParameters::iter_max_6D(), madness::CCParameters::kain(), madness::CCParameters::kain_subspace(), madness::CCParameters::lo(), MADNESS_ASSERT, madness::Info::mo_bra, madness::CCPair::name(), madness::Function< T, NDIM >::norm2(), omega, output, parameters, madness::Info::parameters, madness::PARTICLE, madness::Function< T, NDIM >::print_size(), madness::World::rank(), madness::Function< T, NDIM >::reduce_rank(), madness::RESPONSE, madness::save(), madness::CCMessenger::section(), madness::stringify(), madness::CCMessenger::subsection(), madness::CCParameters::thresh_bsh_6D(), madness::Function< T, NDIM >::truncate(), madness::CC_vecfunction::type, madness::CCPair::type, madness::NonlinearSolverND< NDIM >::update(), madness::CCPair::update_u(), and world.
Referenced by iterate_adc2_pairs(), and solve_cispd().
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inlinestatic |
Iterates the singles equations for CCS, CC2, LRCC2 The corresponding regulairzation tails of the doubles are updated in every iteration (therefore doubles are not marked as const)
[in] | singles, the singles that are iterated | |
[in] | singles2, additional set of singles for potential (in LRCC2 this are the Ground State singles) | |
[in] | gs_doubles, Ground State doubles (Needed for CC2 and LRCC2) | |
[in] | ex_doubles, Excited State doubles (Needed for LRCC2) | |
[in] | ctype: the calculation type: CCS, CC2, CC2_response_ | |
[in] | maxiter: maxmial number of iterations | |
[out] |
true if the overall change of the singles is below 10*donv_6D
References madness::assign_name(), bsh_eps, madness::BSHOperatorPtr3D(), compute_local_coupling(), madness::copy(), madness::CT_ADC2, madness::CT_CC2, madness::CT_CISPD, madness::CT_LRCC2, madness::CT_LRCCS, madness::CT_MP2, madness::CT_TEST, madness::CCParameters::dconv_3D(), madness::CCParameters::debug(), madness::WorldGopInterface::fence(), madness::CCParameters::freeze(), madness::CC_vecfunction::functions, madness::CC_vecfunction::get_vecfunction(), madness::World::gop, madness::CCTimer::info(), madness::inner(), madness::CCParameters::kain(), madness::CCParameters::lo(), MADNESS_ASSERT, MADNESS_EXCEPTION, maxiter, madness::Info::mo_bra, madness::Info::mo_ket, madness::CC_vecfunction::name(), norm(), madness::norm2(), omega, madness::CC_vecfunction::omega, madness::Info::orbital_energies, output, madness::CCParameters::output_prec(), madness::Info::parameters, madness::PARTICLE, madness::print(), madness::print_size(), Q(), madness::Info::R_square, madness::World::rank(), residual(), madness::RESPONSE, madness::scale(), madness::CC_vecfunction::size(), madness::sub(), madness::CCMessenger::subsection(), madness::Tensor< T >::sum(), madness::CCParameters::thresh_bsh_3D(), madness::truncate(), madness::CC_vecfunction::type, update_reg_residues_ex(), update_reg_residues_gs(), V(), madness::CCMessenger::warning(), and world.
Referenced by iterate_adc2_singles(), iterate_cc2_singles(), iterate_ccs_singles(), and iterate_lrcc2_singles().
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Implements madness::QCPropertyInterface.
Referenced by initialize_pairs(), iterate_lrcc2_pairs(), and solve_mp2_coupled().
void madness::CC2::output_calc_info_schema | ( | const std::string | model, |
const double & | energy | ||
) | const |
References energy, nemo, madness::World::rank(), and world.
Referenced by solve().
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References madness::f, output, madness::plot_plane(), and world.
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inlinestatic |
References param, madness::print(), and madness::Molecule::print_parameters().
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Implements madness::QCPropertyInterface.
void madness::CC2::solve | ( | ) |
solve the CC2 ground state equations, returns the correlation energy
References madness::Pairs< T >::allpairs, madness::assign_name(), madness::CCParameters::calc_type(), CCOPS, check_core_valence_separation(), compute_mp3(), madness::copy(), madness::CT_ADC2, madness::CT_CC2, madness::CT_CISPD, madness::CT_LRCC2, madness::CT_LRCCS, madness::CT_MP2, madness::CT_MP3, madness::Localizer::determine_frozen_orbitals(), enforce_core_valence_separation(), madness::CCParameters::excitations(), madness::EXCITED_STATE, madness::CCParameters::freeze(), function(), madness::GROUND_STATE, madness::CCTimer::info(), initialize_pairs(), initialize_singles(), madness::Info::intermediate_potentials, iterate_adc2_pairs(), iterate_adc2_singles(), iterate_ccs_singles(), k, MADNESS_CHECK, MADNESS_EXCEPTION, nemo, madness::CCParameters::no_compute_mp2(), omega, madness::CC_vecfunction::omega, output, output_calc_info_schema(), parameters, madness::PARTICLE, madness::MolecularOrbitals< T, NDIM >::print_frozen_orbitals(), madness::print_header1(), madness::print_header3(), madness::printf_msg_energy_time(), madness::World::rank(), madness::RESPONSE, madness::CCParameters::response(), madness::CCMessenger::section(), madness::QCCalculationParametersBase::set_derived_value(), madness::World::size(), solve_cc2(), solve_ccs(), solve_cispd(), solve_lrcc2(), solve_mp2_coupled(), tdhf, madness::CCParameters::test(), triangular_map, madness::PairVectorMap::triangular_map(), madness::wall_time(), and world.
Referenced by value().
double madness::CC2::solve_cc2 | ( | CC_vecfunction & | tau, |
Pairs< CCPair > & | u, | ||
Info & | info | ||
) | const |
References compute_local_coupling(), madness::CCParameters::dconv_6D(), madness::CCParameters::debug(), delta, madness::CCParameters::econv(), madness::CC_vecfunction::get_vecfunction(), madness::CCTimer::info(), madness::CCParameters::iter_max(), iterate_cc2_singles(), MADNESS_ASSERT, maxiter, madness::name(), madness::CCParameters::no_compute_cc2(), omega, output, p(), madness::Pairs< T >::pairs2vector(), parameters, madness::PARTICLE, madness::print(), madness::World::rank(), residual(), madness::save(), madness::CC_vecfunction::save_restartdata(), madness::CCMessenger::section(), madness::timer::tag(), task(), triangular_map, madness::CC_vecfunction::type, update_reg_residues_gs(), madness::Pairs< T >::vector2pairs(), madness::wall_time(), and world.
Referenced by solve().
std::vector< CC_vecfunction > madness::CC2::solve_ccs | ( | ) | const |
References madness::CCParameters::excitations(), MADNESS_EXCEPTION, parameters, madness::print_header3(), and tdhf.
Referenced by solve().
double madness::CC2::solve_cispd | ( | Pairs< CCPair > & | doubles, |
const Pairs< CCPair > & | mp2_pairs, | ||
const CC_vecfunction & | cis_singles | ||
) |
References madness::Pairs< T >::allpairs, madness::CCPair::bsh_eps, CCOPS, madness::CCParameters::debug(), diff(), madness::CCParameters::freeze(), madness::CCPair::functions, madness::CCPair::i, iterate_pair(), madness::CCPair::j, MADNESS_ASSERT, madness::CCParameters::no_compute_cispd(), madness::CC_vecfunction::omega, madness::CCParameters::only_pair(), output, parameters, madness::PARTICLE, madness::World::rank(), madness::RESPONSE, madness::CCMessenger::section(), madness::CC_vecfunction::size(), madness::CCParameters::thresh_6D(), madness::CC_vecfunction::type, update_constant_part_cispd(), and world.
Referenced by solve().
std::tuple< Pairs< CCPair >, CC_vecfunction, double > madness::CC2::solve_lrcc2 | ( | Pairs< CCPair > & | gs_doubles, |
const CC_vecfunction & | gs_singles, | ||
const CC_vecfunction & | cis, | ||
const std::size_t | excitation, | ||
Info & | info | ||
) | const |
solve the excited state LR-CC2 equations for a given excitation
[in] | gs_doubles | the ground state doubles |
[in] | gs_singles | the ground state singles |
[in] | cis | the CIS singles |
[in] | excitation | the excitation number |
References madness::copy(), madness::CT_LRCC2, madness::CCTimer::current_time(), madness::EXCITED_STATE, initialize_pairs(), madness::CCParameters::iter_max(), iterate_ccs_singles(), iterate_lrcc2_pairs(), iterate_lrcc2_singles(), output, parameters, madness::print_header2(), madness::World::rank(), madness::CCMessenger::section(), update_reg_residues_ex(), and world.
Referenced by solve().
References std::abs(), c, CCOPS, compute_local_coupling(), madness::copy(), madness::CCParameters::dconv_6D(), madness::CCParameters::debug(), delta, madness::CCParameters::econv(), energy, function(), madness::GROUND_STATE, madness::CCParameters::iter_max_6D(), madness::CCParameters::kain(), madness::CCParameters::kain_subspace(), MADNESS_CHECK_THROW, maxiter, name(), madness::CCParameters::no_compute_mp2_constantpart(), p(), madness::Pairs< T >::pairs2vector(), parameters, madness::PARTICLE, madness::print(), madness::print_header2(), madness::print_header3(), madness::print_size(), madness::World::rank(), residual(), madness::save(), madness::World::size(), task(), triangular_map, madness::type(), u(), madness::Pairs< T >::vector2pairs(), madness::wall_time(), and world.
Referenced by solve().
void madness::CC2::store_singles | ( | const CC_vecfunction & | singles, |
const int | ex = -1 |
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) | const |
store singles to file
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References madness::assign_name(), madness::CCPair::bsh_eps, CCOPS, madness::CCPair::constant_part, madness::CT_ADC2, madness::CCPair::ctype, madness::EXCITED_STATE, madness::CCPair::i, madness::CCPair::j, madness::CCParameters::lo(), MADNESS_ASSERT, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::CCPair::name(), madness::CC_vecfunction::omega, parameters, madness::CCParameters::QtAnsatz(), madness::save(), madness::CCParameters::thresh_bsh_6D(), madness::CCPair::type, and world.
Referenced by iterate_adc2_pairs().
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References madness::CCPair::bsh_eps, CCOPS, madness::CCPair::constant_part, madness::CT_CC2, madness::CCPair::ctype, madness::GROUND_STATE, madness::CCParameters::lo(), MADNESS_ASSERT, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::CCPair::name(), parameters, madness::CCParameters::QtAnsatz(), madness::save(), madness::CCParameters::thresh_bsh_6D(), madness::CCPair::type, and world.
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References madness::CCPair::bsh_eps, CCOPS, madness::CCPair::constant_part, madness::CT_CISPD, madness::CCPair::ctype, madness::EXCITED_STATE, madness::CCPair::i, madness::Function< T, NDIM >::is_initialized(), madness::CCPair::j, madness::CCParameters::lo(), MADNESS_ASSERT, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::CCPair::name(), madness::CC_vecfunction::omega, parameters, madness::CCParameters::QtAnsatz(), madness::save(), madness::CCParameters::thresh_bsh_6D(), madness::CCPair::type, and world.
Referenced by solve_cispd().
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References madness::CCPair::bsh_eps, CCOPS, madness::CCPair::constant_part, madness::CT_LRCC2, madness::CCPair::ctype, madness::CCParameters::lo(), MADNESS_ASSERT, madness::SeparatedConvolution< Q, NDIM >::modified(), madness::CCPair::name(), parameters, madness::PARTICLE, madness::CCParameters::QtAnsatz(), madness::RESPONSE, madness::save(), madness::CCParameters::thresh_bsh_6D(), madness::CC_vecfunction::type, and world.
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References madness::Pairs< T >::allpairs, madness::EXCITED_STATE, madness::CCPair::function(), madness::CCPair::i, madness::CCTimer::info(), madness::Pairs< T >::insert(), madness::CCPair::j, MADNESS_ASSERT, madness::PARTICLE, madness::RESPONSE, madness::Pairs< T >::swap(), madness::CC_vecfunction::type, and world.
Referenced by iterate_singles(), and solve_lrcc2().
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References madness::Pairs< T >::allpairs, madness::CCPair::function(), madness::GROUND_STATE, madness::CCPair::i, madness::CCTimer::info(), madness::Pairs< T >::insert(), madness::CCPair::j, MADNESS_ASSERT, madness::PARTICLE, madness::Pairs< T >::swap(), madness::CC_vecfunction::type, and world.
Referenced by iterate_singles(), and solve_cc2().
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inlinevirtual |
Should return the value of the objective function.
Implements madness::OptimizationTargetInterface.
References solve().
CCPotentials madness::CC2::CCOPS |
The CC Operator Class.
Referenced by compute_mp3(), initialize_pairs(), initialize_singles(), iterate_adc2_pairs(), iterate_pair(), solve(), solve_cispd(), solve_mp2_coupled(), update_constant_part_adc2(), update_constant_part_cc2_gs(), update_constant_part_cispd(), and update_constant_part_lrcc2().
std::shared_ptr<Nemo> madness::CC2::nemo |
The SCF Calculation.
Referenced by CC2(), check_core_valence_separation(), enforce_core_valence_separation(), output_calc_info_schema(), solve(), and value().
CCMessenger& madness::CC2::output |
Formated Output (same as used in CC2Potentials structure)
Referenced by CC2(), iterate_adc2_pairs(), iterate_pair(), iterate_singles(), plot(), solve(), solve_cc2(), solve_cispd(), and solve_lrcc2().
CCParameters madness::CC2::parameters |
Structure holds all the parameters used in the CC2 calculation.
Referenced by CC2(), initialize_pairs(), initialize_singles(), iterate_adc2_singles(), iterate_pair(), solve(), solve_cc2(), solve_ccs(), solve_cispd(), solve_lrcc2(), solve_mp2_coupled(), update_constant_part_adc2(), update_constant_part_cc2_gs(), update_constant_part_cispd(), and update_constant_part_lrcc2().
std::shared_ptr<TDHF> madness::CC2::tdhf |
The excited state cis calculation.
Referenced by CC2(), solve(), and solve_ccs().
PairVectorMap madness::CC2::triangular_map |
map Pair struct to vector
Referenced by iterate_lrcc2_pairs(), solve(), solve_cc2(), and solve_mp2_coupled().
World& madness::CC2::world |
The World.
Referenced by CC2(), compute_local_coupling(), compute_local_coupling(), enforce_core_valence_separation(), initialize_pairs(), initialize_singles(), iterate_adc2_singles(), iterate_cc2_singles(), iterate_ccs_singles(), iterate_lrcc2_pairs(), iterate_lrcc2_singles(), iterate_pair(), iterate_singles(), output_calc_info_schema(), plot(), solve(), solve_cc2(), solve_cispd(), solve_lrcc2(), solve_mp2_coupled(), update_constant_part_adc2(), update_constant_part_cc2_gs(), update_constant_part_cispd(), update_constant_part_lrcc2(), update_reg_residues_ex(), and update_reg_residues_gs().