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 Info &info) const
Tensor< double >	enforce_core_valence_separation (const Tensor< double > &fmat)
	make sure the orbitals are block diagonalized
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 double	compute_cc2_energy (const CC_vecfunction &singles, const Pairs< CCPair > &pairs, const Info &info, const std::string msg="")
	compute the CC2 correlation energy
static double	compute_cc2_energy (const CC_vecfunction &singles, const std::vector< CCPair > &pairs, const Info &info, const std::string msg="")
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 double	compute_mp2_energy (const Pairs< CCPair > &pairs, const Info &info, const std::string msg="")
	compute the MP2 correlation energy
static double	compute_mp2_energy (const std::vector< CCPair > &pairs, const Info &info, const std::string msg="")
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_cc2_energy() [1/2]

double madness::CC2::compute_cc2_energy ( const CC_vecfunction &  singles, const Pairs< CCPair > &  pairs, const Info &  info, const std::string  msg = ""  )

static

compute the CC2 correlation energy

References compute_cc2_energy(), madness::CCParameters::freeze(), madness::Info::mo_ket, madness::Pairs< T >::pairs2vector(), madness::Info::parameters, triangular_map, and madness::PairVectorMap::triangular_map().

Referenced by compute_cc2_energy(), compute_mp2_energy(), and compute_mp2_energy().

compute_cc2_energy() [2/2]

double madness::CC2::compute_cc2_energy ( const CC_vecfunction &  singles, const std::vector< CCPair > &  pairs, const Info &  info, const std::string  msg = ""  )

static

References madness::CCParameters::debug(), p(), madness::Info::parameters, madness::printf_msg_energy_time(), madness::World::rank(), madness::wall_time(), and world.

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::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_mp2_energy() [1/2]

double madness::CC2::compute_mp2_energy ( const Pairs< CCPair > &  pairs, const Info &  info, const std::string  msg = ""  )

static

compute the MP2 correlation energy

References compute_cc2_energy(), and madness::PARTICLE.

Referenced by solve(), and solve_mp2_coupled().

compute_mp2_energy() [2/2]

double madness::CC2::compute_mp2_energy ( const std::vector< CCPair > &  pairs, const Info &  info, const std::string  msg = ""  )

static

References compute_cc2_energy(), and madness::PARTICLE.

compute_mp3()

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

inline

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

Referenced by solve().

enforce_core_valence_separation()

Tensor< double > madness::CC2::enforce_core_valence_separation

(

const Tensor< double > &

fmat

)

make sure the orbitals are block diagonalized

changes the orbitals in member variable nemo will throw if the fock matrix is not block diagonal

Returns

the new fock matrix

References madness::Localizer::check_core_valence_separation(), madness::copy(), madness::CCParameters::debug(), madness::MolecularOrbitals< T, NDIM >::get_eps(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_mos(), madness::Localizer::localize(), MADNESS_CHECK, nemo, parameters, 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 madness::CCSize::add(), 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::CCSize::print(), madness::print_header3(), 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 std::abs(), 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::dconv_6D(), madness::CCParameters::debug(), madness::CCParameters::econv(), 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_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_mp2_energy(), 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(), madness::wall_time(), 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_local_coupling(), compute_mp2_energy(), 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::MemoryMeasurer::measure_and_print(), 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 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(), enforce_core_valence_separation(), 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 compute_cc2_energy(), iterate_lrcc2_pairs(), iterate_singles(), solve(), solve_cc2(), and solve_mp2_coupled().

world

World& madness::CC2::world

The World.

Referenced by CC2(), compute_cc2_energy(), compute_local_coupling(), compute_local_coupling(), compute_mp3(), 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().

---

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

• CC2.h
• CC2.cc