madness::CC2 Class Reference

#include <CC2.h>

Inheritance diagram for madness::CC2:

Collaboration diagram for madness::CC2:

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
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)
bool	update_constant_part_adc2 (const CC_vecfunction &ccs, CCPair &pair)
bool	update_constant_part_cispd (const CC_vecfunction &ccs, CCPair &pair)
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 CC_vecfunction	initialize_singles (World &, const CalcType &ctype, const FuncType type, int ex=-1)
	read singles from file or initialize new ones
static CC_vecfunction	initialize_singles_to_zero (World &world, const CalcType &ctype, const FuncType type, const Info &info)
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, const Pairs< CCPair > &gs_doubles, const Pairs< CCPair > &ex_doubles, const CalcType ctype, const std::size_t maxiter, Info &info)
static void	print_parameters ()
static std::string	singles_name (const CalcType &ctype, const FuncType &type, int ex=-1)
	return the file name for singles

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.

Constructor & Destructor Documentation

CC2()

madness::CC2::CC2 ( World &  world_, const commandlineparser &  parser, const std::shared_ptr< Nemo >  nemo_  )

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.

~CC2()

virtual madness::CC2::~CC2 ( )

inlinevirtual

Member Function Documentation

check_core_valence_separation()

bool madness::CC2::check_core_valence_separation

(

const Tensor< double > &

fmat

)

const

References madness::Localizer::check_core_valence_separation(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), nemo, and madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets().

Referenced by solve().

compute_local_coupling() [1/3]

Pairs< real_function_6d > madness::CC2::compute_local_coupling ( const Pairs< real_function_6d > &  pairs, const Info &  info  )

static

add the coupling terms for local MP2

\sum_{k\neq i} f_ki |u_kj> + \sum_{l\neq j} f_lj |u_il>

Returns

\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.

compute_local_coupling() [2/3]

static Pairs< real_function_6d > madness::CC2::compute_local_coupling ( const std::vector< CCPair > &  vpairs, const Info &  info  )

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().

compute_local_coupling() [3/3]

static std::vector< real_function_3d > madness::CC2::compute_local_coupling ( const std::vector< real_function_3d > &  singles, const Info &  info  )

inlinestatic

compute the coupling of singles function if orbitals are localized

Returns

the coupling terms c_i = -\sum_(j\neq i) f_ij |\phi_j> (for whatever phi is)

References madness::BaseTensor::dim(), madness::Info::fock, madness::CCParameters::freeze(), MADNESS_CHECK_THROW, madness::Info::parameters, madness::transform(), and world.

compute_mp3()

double madness::CC2::compute_mp3 ( const Pairs< CCPair > &  mp2pairs ) const

inline

References CCOPS, and madness::MP3::mp3_energy_contribution_macrotask_driver().

Referenced by solve().

enforce_core_valence_separation()

Tensor< double > madness::CC2::enforce_core_valence_separation

(

const Tensor< double > &

fmat

)

Returns

the new fock matrix

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().

help()

static void madness::CC2::help ( )

inlinestatic

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

initialize_pairs()

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::Pairs< T >::allpairs, madness::assign_name(), CCOPS, madness::Pairs< T >::empty(), madness::CCParameters::freeze(), madness::Pairs< T >::insert(), MADNESS_ASSERT, 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().

initialize_singles()

CC_vecfunction madness::CC2::initialize_singles ( World &  world, const CalcType &  ctype, const FuncType  type, int  ex = -1  )

static

read singles from file or initialize new ones

type: PARTICLE (cc2) or RESPONSE (lrcc2) default_to_zero: if true, initialize with zero functions, otherwise return empty vector ex: if type is RESPONSE, the excitation number

References madness::CC_vecfunction::load_restartdata(), MADNESS_CHECK_THROW, madness::PARTICLE, madness::print(), madness::World::rank(), singles_name(), madness::type(), and world.

Referenced by solve(), and solve_lrcc2().

initialize_singles_to_zero()

CC_vecfunction madness::CC2::initialize_singles_to_zero ( World &  world, const CalcType &  ctype, const FuncType  type, const Info &  info  )

static

References madness::CCParameters::freeze(), madness::CC_vecfunction::insert(), madness::Info::mo_ket, madness::Info::parameters, madness::type(), and world.

Referenced by iterate_singles(), and solve_cc2().

iterate_adc2_pairs()

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().

iterate_adc2_singles()

bool madness::CC2::iterate_adc2_singles ( Pairs< CCPair > &  mp2, CC_vecfunction &  singles, Pairs< CCPair > &  x, Info &  info  )

inline

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().

iterate_cc2_singles()

static bool madness::CC2::iterate_cc2_singles ( World &  world, CC_vecfunction &  singles, Pairs< CCPair > &  doubles, Info &  info  )

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(), and solve_cc2().

iterate_ccs_singles()

bool madness::CC2::iterate_ccs_singles ( CC_vecfunction &  x, Info &  info  ) const

inline

convenience 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().

iterate_lrcc2_pairs()

bool madness::CC2::iterate_lrcc2_pairs ( World &  world, const CC_vecfunction &  cc2_s, const CC_vecfunction  lrcc2_s, Pairs< CCPair > &  lrcc2_d, const Info &  info  )

static

References compute_local_coupling(), madness::CCParameters::dconv_6D(), madness::CCParameters::debug(), madness::CCParameters::freeze(), madness::CC_vecfunction::get_vecfunction(), madness::load(), MADNESS_ASSERT, maxiter, madness::Info::mo_ket, name(), madness::norm2(), p(), madness::Pairs< T >::pairs2vector(), madness::Info::parameters, madness::print(), madness::print_header3(), madness::Function< T, NDIM >::print_size(), madness::print_size(), madness::World::rank(), madness::CC_vecfunction::reconstruct(), madness::Info::reconstruct(), 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().

iterate_lrcc2_singles()

static bool madness::CC2::iterate_lrcc2_singles ( World &  world, const CC_vecfunction &  cc2_s, Pairs< CCPair > &  cc2_d, CC_vecfunction &  lrcc2_s, Pairs< CCPair >  lrcc2_d, Info &  info  )

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().

iterate_pair()

bool madness::CC2::iterate_pair	(	CCPair &	pair,
		const CC_vecfunction &	singles = CC_vecfunction(UNDEFINED)
	)		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().

iterate_singles()

bool madness::CC2::iterate_singles ( World &  world, CC_vecfunction &  singles, const CC_vecfunction  singles2, const Pairs< CCPair > &  gs_doubles, const Pairs< CCPair > &  ex_doubles, const CalcType  ctype, const std::size_t  maxiter, Info &  info  )

static

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)

Parameters

[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::CCSize::add(), madness::Pairs< T >::allpairs, 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(), initialize_singles_to_zero(), 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(), p(), madness::Pairs< T >::pairs2vector(), madness::Info::parameters, madness::PARTICLE, madness::print(), madness::CCSize::print(), madness::print_header2(), madness::print_header3(), madness::print_size(), Q(), madness::Info::R_square, madness::World::rank(), madness::Info::reconstruct(), madness::reconstruct(), residual(), madness::RESPONSE, madness::scale(), madness::CC_vecfunction::size(), madness::sub(), madness::Tensor< T >::sum(), madness::CCParameters::thresh_bsh_3D(), triangular_map, madness::PairVectorMap::triangular_map(), madness::truncate(), madness::CC_vecfunction::type, V(), madness::CCMessenger::warning(), and world.

Referenced by iterate_adc2_singles(), iterate_cc2_singles(), iterate_ccs_singles(), and iterate_lrcc2_singles().

name()

std::string madness::CC2::name ( ) const

inlinevirtual

Implements madness::QCPropertyInterface.

Referenced by iterate_lrcc2_pairs().

output_calc_info_schema()

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().

plot()

void madness::CC2::plot ( const real_function_3d &  f, const std::string &  msg = "unspecified function"  ) const

inline

References madness::f, output, madness::plot_plane(), and world.

print_parameters()

static void madness::CC2::print_parameters ( )

inlinestatic

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

selftest()

virtual bool madness::CC2::selftest ( )

inlinevirtual

Implements madness::QCPropertyInterface.

singles_name()

static std::string madness::CC2::singles_name ( const CalcType &  ctype, const FuncType &  type, int  ex = -1  )

inlinestatic

return the file name for singles

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

Referenced by initialize_singles(), solve_cc2(), and solve_lrcc2().

solve()

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_cc2_singles(), iterate_ccs_singles(), k, MADNESS_CHECK, MADNESS_EXCEPTION, nemo, madness::CCParameters::no_compute_cc2(), madness::CCParameters::no_compute_mp2(), omega, madness::CC_vecfunction::omega, output, output_calc_info_schema(), p(), parameters, madness::PARTICLE, madness::POT_singles_, madness::CCIntermediatePotentials::potential_exists(), madness::print(), madness::MolecularOrbitals< T, NDIM >::print_frozen_orbitals(), madness::print_header1(), madness::print_header2(), 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::CC_vecfunction::size(), 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().

solve_cc2()

double madness::CC2::solve_cc2	(	CC_vecfunction &	tau,
		Pairs< CCPair > &	u,
		Info &	info
	)		const

References compute_local_coupling(), madness::CT_CC2, madness::CCParameters::dconv_6D(), madness::CCParameters::debug(), delta, madness::CCParameters::econv(), madness::CC_vecfunction::get_vecfunction(), madness::CCTimer::info(), initialize_singles_to_zero(), madness::CCParameters::iter_max(), iterate_cc2_singles(), MADNESS_ASSERT, maxiter, omega, output, p(), madness::Pairs< T >::pairs2vector(), parameters, madness::PARTICLE, madness::print(), madness::World::rank(), madness::CC_vecfunction::reconstruct(), madness::Info::reconstruct(), residual(), madness::save(), madness::CC_vecfunction::save_restartdata(), madness::CCMessenger::section(), singles_name(), madness::CC_vecfunction::size(), madness::timer::tag(), task(), triangular_map, madness::CC_vecfunction::type, madness::Pairs< T >::vector2pairs(), madness::wall_time(), and world.

Referenced by solve().

solve_ccs()

std::vector< CC_vecfunction > madness::CC2::solve_ccs

(

)

const

References madness::CCParameters::excitations(), MADNESS_EXCEPTION, parameters, and tdhf.

Referenced by solve().

solve_cispd()

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().

solve_lrcc2()

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

Parameters

[in]	gs_doubles	the ground state doubles
[in]	gs_singles	the ground state singles
[in]	cis	the CIS singles
[in]	excitation	the excitation number

Returns

a tuple with the excited state doubles, the excited state singles and the excitation energy

read LRCC2 singles from file or use the CIS vectors as guess

References madness::assign_name(), madness::copy(), madness::CT_LRCC2, madness::CT_LRCCS, madness::CCTimer::current_time(), madness::EXCITED_STATE, madness::filename, madness::constants::hartree_electron_volt_relationship, initialize_pairs(), initialize_singles(), madness::CCParameters::iter_max(), iterate_ccs_singles(), iterate_lrcc2_pairs(), iterate_lrcc2_singles(), madness::CCParameters::no_compute_lrcc2(), madness::CC_vecfunction::omega, output, parameters, madness::Info::parameters, madness::print(), madness::print_header2(), madness::World::rank(), madness::RESPONSE, madness::CCMessenger::section(), singles_name(), and world.

Referenced by solve().

solve_mp2_coupled()

double madness::CC2::solve_mp2_coupled	(	Pairs< CCPair > &	doubles,
		Info &	info
	)

References std::abs(), madness::CCSize::add(), c, madness::change_tree_state(), compute_energy(), compute_local_coupling(), madness::CCParameters::dconv_6D(), madness::CCParameters::debug(), delta, madness::CCParameters::econv(), madness::timer::end(), madness::CCParameters::iter_max_6D(), madness::CCParameters::kain(), madness::CCParameters::kain_subspace(), madness::load_balance(), MADNESS_CHECK_THROW, maxiter, madness::CCParameters::no_compute_mp2_constantpart(), p(), madness::Pairs< T >::pairs2vector(), parameters, madness::PARTICLE, madness::print(), madness::CCSize::print(), madness::print_header2(), madness::print_header3(), madness::print_size(), madness::World::rank(), madness::reconstructed, residual(), madness::save(), madness::World::size(), madness::timer::tag(), task(), madness::MacroTask< taskT >::taskq_ptr, madness::CCParameters::tight_thresh_6D(), triangular_map, madness::truncate(), u(), madness::Pairs< T >::vector2pairs(), madness::wall_time(), and world.

Referenced by solve().

update_constant_part_adc2()

bool madness::CC2::update_constant_part_adc2 ( const CC_vecfunction &  ccs, CCPair &  pair  )

inline

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().

update_constant_part_cispd()

bool madness::CC2::update_constant_part_cispd ( const CC_vecfunction &  ccs, CCPair &  pair  )

inline

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().

value() [1/2]

double madness::CC2::value ( )

inline

References nemo, and value().

Referenced by value().

value() [2/2]

double madness::CC2::value ( const Tensor< double > &  x )

inlinevirtual

Should return the value of the objective function.

Implements madness::OptimizationTargetInterface.

References solve().

Member Data Documentation

CCOPS

CCPotentials madness::CC2::CCOPS

The CC Operator Class.

Referenced by compute_mp3(), initialize_pairs(), iterate_adc2_pairs(), iterate_pair(), solve(), solve_cispd(), update_constant_part_adc2(), and update_constant_part_cispd().

nemo

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().

output

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().

parameters

CCParameters madness::CC2::parameters

Structure holds all the parameters used in the CC2 calculation.

Referenced by CC2(), initialize_pairs(), iterate_adc2_singles(), iterate_pair(), solve(), solve_cc2(), solve_ccs(), solve_cispd(), solve_lrcc2(), solve_mp2_coupled(), update_constant_part_adc2(), and update_constant_part_cispd().

tdhf

std::shared_ptr<TDHF> madness::CC2::tdhf

The excited state cis calculation.

Referenced by CC2(), solve(), and solve_ccs().

triangular_map

PairVectorMap madness::CC2::triangular_map

map Pair struct to vector

Referenced by iterate_lrcc2_pairs(), iterate_singles(), solve(), solve_cc2(), and solve_mp2_coupled().

world

World& madness::CC2::world

The World.

Referenced by CC2(), compute_local_coupling(), compute_local_coupling(), enforce_core_valence_separation(), initialize_pairs(), initialize_singles(), initialize_singles_to_zero(), 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(), and update_constant_part_cispd().

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

• CC2.h
• CC2.cc