#include <TDHF.h>

Inheritance diagram for madness::TDHF:

Collaboration diagram for madness::TDHF:

[legend]

Public Member Functions
	TDHF (World &world, const commandlineparser &parser)
	ctor with command line parser, constructs SCF and Nemo objects on-the-fly, and delegates further
	TDHF (World &world, const commandlineparser &parser, std::shared_ptr< const Nemo > nemo)
	ctor with command line parser, constructs SCF and Nemo objects on-the-fly, and delegates further
	TDHF (World &world, const TDHFParameters &parameters, std::shared_ptr< const Nemo > reference)
virtual	~TDHF ()
nlohmann::json	analyze (const std::vector< CC_vecfunction > &x) const
	analyze the root: oscillator strength and contributions from occupied orbitals
void	check_consistency () const
	check consistency of the input parameters
MolecularOrbitals< double, 3 >	enforce_core_valence_separation (const Tensor< double > &fmat) const
std::shared_ptr< SCF >	get_calc () const
CalculationParameters	get_calcparam () const
std::vector< CC_vecfunction >	get_converged_roots () const
std::shared_ptr< const Nemo >	get_nemo () const
const TDHFParameters &	get_parameters () const
std::shared_ptr< const NemoBase >	get_reference () const
projector_irrep	get_symmetry_projector () const
void	initialize ()
void	initialize (std::vector< CC_vecfunction > &start) const
	Initialize the CIS functions.
std::string	name () const
void	plot (const vector_real_function_3d &vf, const std::string &name) const
	plot planes and cubes
void	prepare_calculation ()
	compute non-trivial prerequisites for the calculation
void	print_frozen_orbitals () const
void	print_xfunctions (const std::vector< CC_vecfunction > &f, const std::string message) const
	print information
virtual bool	selftest ()
void	set_reference (std::shared_ptr< NemoBase > reference)
	sets the reference wave function (nemo or oep)
std::vector< CC_vecfunction >	solve_cis () const
	Solve the CIS equations.
std::vector< CC_vecfunction >	sort_xfunctions (std::vector< CC_vecfunction > x) const
	sort the xfunctions according to their excitation energy and name the excitation energies accordingly
void	symmetrize (std::vector< CC_vecfunction > &v) const

Static Public Member Functions
static void	help ()
static void	print_parameters ()
static int	test (World &world, commandlineparser &parser)

Private Member Functions
vector_real_function_3d	apply_excitation_operators (const vector_real_function_3d &seed, const bool &use_trigo=true) const
std::vector< vector_real_function_3d >	apply_G (std::vector< CC_vecfunction > &x, std::vector< vector_real_function_3d > &V) const
vector_real_function_3d	canonicalize (const vector_real_function_3d &v, Tensor< double > &veps) const
	canonicalize a set of orbitals (here the virtuals for the guess)
std::string	filename_for_roots (const int ex) const
const vector_real_function_3d	get_active_mo_bra () const
const vector_real_function_3d	get_active_mo_ket () const
double	get_orbital_energy (const size_t i) const
vector_real_function_3d	get_tda_potential (const CC_vecfunction &x) const
	Make the TDA potential for a single excitation vector.
bool	iterate_cis_final_vectors (std::vector< CC_vecfunction > &x) const
bool	iterate_cis_guess_vectors (std::vector< CC_vecfunction > &x) const
bool	iterate_vectors (std::vector< CC_vecfunction > &x, const std::vector< CC_vecfunction > &y, bool iterate_y, const double dconv, const double econv, const double iter, const bool kain) const
vector_real_function_3d	make_bra (const CC_vecfunction &ket) const
	convenience
real_function_3d	make_bra (const real_function_3d &ket) const
vector_real_function_3d	make_bra (const vector_real_function_3d &ket) const
	maybe move this into nuclear_correlation class ?
Tensor< double >	make_cis_matrix (const vector_real_function_3d &virtuals, const Tensor< double > &veps) const
	compute the CIS matrix for a given set of virtuals
vector< CC_vecfunction >	make_guess_from_initial_diagonalization () const
	make the initial guess by explicitly diagonalizing a CIS matrix with virtuals from the make_virtuals routine
CC_vecfunction	make_mo_bra (const std::vector< Function< double, 3 > > &amo) const
	Helper function to initialize the const mo_bra and ket elements.
CC_vecfunction	make_mo_ket (const std::vector< Function< double, 3 > > &amo) const
Tensor< double >	make_overlap_matrix (const std::vector< CC_vecfunction > &x) const
Tensor< double >	make_perturbed_fock_matrix (const std::vector< CC_vecfunction > &x, const std::vector< vector_real_function_3d > &V) const
std::vector< vector_real_function_3d >	make_potentials (const std::vector< CC_vecfunction > &x) const
std::vector< vector_real_function_3d >	make_tdhf_potentials (std::vector< CC_vecfunction > &x, const std::vector< CC_vecfunction > &y) const
	Make the TDHF potential (not ready).
vector_real_function_3d	make_virtuals () const
	Create a set of virtual orbitals for the initial guess.
void	orthonormalize (std::vector< CC_vecfunction > &x, std::vector< vector_real_function_3d > &V) const
double	oscillator_strength_length (const CC_vecfunction &x) const
	compute the oscillator strength in the length representation
double	oscillator_strength_velocity (const CC_vecfunction &x) const
	compute the oscillator strength in the velocity representation
std::vector< CC_vecfunction >	solve_cis (std::vector< CC_vecfunction > &start) const
void	solve_tdhf (std::vector< CC_vecfunction > &guess) const
	Solve TDHF equations (not ready).
std::vector< CC_vecfunction >	transform (const std::vector< CC_vecfunction > &x, const madness::Tensor< double > U) const
	Interface to the SCF.h fock_transform function.
std::vector< vector_real_function_3d >	transform (const std::vector< vector_real_function_3d > &x, const madness::Tensor< double > U) const

Private Attributes
std::vector< CC_vecfunction >	converged_roots
	converged roots
Tensor< double >	F_occ
	Fock matrix for occupied orbitals.
std::shared_ptr< CCConvolutionOperator< double, 3 > >	g12
std::vector< CC_vecfunction >	guess_roots
	stored guess roots roots to feed into the cycle, sorted backwards for easier pop_back calling
CC_vecfunction	mo_bra_
CC_vecfunction	mo_ket_
	MO bra and ket.
CCMessenger	msg
	the messenger IO
TDHFParameters	parameters
	The TDHFParameters for the Calculations.
QProjector< double, 3 >	Q
	the Projector to the virtual space
std::shared_ptr< const NemoBase >	reference_
	The Nemo structure (convenience).
projector_irrep	symmetry_projector
	the symmetry projector
World &	world
	The MPI Communicator.

Detailed Description

The TDHF class solves CIS/TDA equations and hopefully soon the full TDHF/TDDFT equations

Constructor & Destructor Documentation

◆ TDHF() [1/3]

madness::TDHF::TDHF	(	World &	world,
		const TDHFParameters &	parameters,
		std::shared_ptr< const Nemo >	reference )

ctor with world and parameters, constructs Nemo object on-the-fly, and delegates further

References g12, get_calc(), initialize(), mo_bra_, mo_ket_, msg, parameters, Q, reference_, madness::TDHFParameters::set_derived_values(), and world.

Referenced by TDHF(), and test().

◆ TDHF() [2/3]

madness::TDHF::TDHF	(	World &	world,
		const commandlineparser &	parser )

ctor with command line parser, constructs SCF and Nemo objects on-the-fly, and delegates further

Parameters

world	the world
parser	the parser

References TDHF(), and world.

◆ TDHF() [3/3]

madness::TDHF::TDHF	(	World &	world,
		const commandlineparser &	parser,
		std::shared_ptr< const Nemo >	nemo )

ctor with command line parser, constructs SCF and Nemo objects on-the-fly, and delegates further

Parameters

world	the world
parser	the parser

References g12, get_calc(), initialize(), mo_bra_, mo_ket_, msg, parameters, Q, reference_, and world.

◆ ~TDHF()

virtual madness::TDHF::~TDHF ( )

inlinevirtual

Member Function Documentation

◆ analyze()

nlohmann::json madness::TDHF::analyze ( const std::vector< CC_vecfunction > & x ) const

analyze the root: oscillator strength and contributions from occupied orbitals

analyze the root: oscillator strength and contributions from occ

References madness::dot(), get_active_mo_bra(), get_active_mo_ket(), get_calc(), get_reference(), madness::constants::hartree_electron_volt_relationship, msg, madness::norm2s(), oscillator_strength_length(), oscillator_strength_velocity(), p(), param, parameters, madness::print(), madness::save(), madness::Function< T, NDIM >::trace(), and world.

Referenced by main(), and test().

◆ apply_excitation_operators()

vector_real_function_3d madness::TDHF::apply_excitation_operators	(	const vector_real_function_3d &	seed,
		const bool &	use_trigo = true ) const

private

multiply excitation operators defined in the parameters with the seed functions

Parameters

[in]	the	seeds, define the function which are multiplied by the excitation operators
[in]	use_trigo,if	false polynomials are used for excitation operators, else trigonometric functions (i.e. x^2y vs sin^2(x)*sin(y)) Trigonometric functions are prefered since they are bounded (no weird behaviour at the boundaries for large exponents)

References madness::append(), madness::guessfactory::apply_polynomial_exop(), madness::guessfactory::apply_trigonometric_exop(), madness::guessfactory::compute_centroids(), madness::copy(), madness::guessfactory::make_predefined_exop_strings(), msg, parameters, madness::CCTimer::print(), and world.

Referenced by make_virtuals().

◆ apply_G()

std::vector< vector_real_function_3d > madness::TDHF::apply_G	(	std::vector< CC_vecfunction > &	x,
		std::vector< vector_real_function_3d > &	V ) const

private

Apply the Greens function to a vector of vectorfunction with a given potential

Parameters

[in]	x	the vector of vectorfunctions where G will be applied to
[in]	V	the vector of potentials to the vectorfunctions, will be cleared afterwards (potentials are all potentials excpet the nuclear: 2J - K + Q(2pJ - pK)
[out]	the	vectorfunctions after G has been applied the energy is assumed to be stored in the CC_vecfunctions member omega the wavefunction error is stored in the CC_vecfunctions member current_error

References madness::apply(), madness::BSHOperatorPtr3D(), get_calcparam(), get_orbital_energy(), get_reference(), get_tda_potential(), madness::CCTimer::info(), lo, MADNESS_ASSERT, msg, omega, p(), parameters, Q, residual(), madness::RESPONSE, madness::scale(), shift, madness::sub(), madness::UNDEFINED, V(), and world.

Referenced by iterate_vectors().

◆ canonicalize()

vector_real_function_3d madness::TDHF::canonicalize	(	const vector_real_function_3d &	v,
		Tensor< double > &	veps ) const

private

canonicalize a set of orbitals (here the virtuals for the guess)

Parameters

[out] veps orbital energies of the virtuals

References F, get_calc(), get_reference(), make_bra(), madness::matrix_inner(), msg, parameters, madness::CCTimer::print(), madness::transform(), v, and world.

Referenced by make_guess_from_initial_diagonalization().

◆ check_consistency()

void madness::TDHF::check_consistency ( ) const

check consistency of the input parameters

References get_symmetry_projector(), madness::projector_irrep::get_table(), MADNESS_EXCEPTION, madness::charactertable::mullikan_, parameters, and madness::print().

Referenced by initialize().

◆ enforce_core_valence_separation()

MolecularOrbitals< double, 3 > madness::TDHF::enforce_core_valence_separation ( const Tensor< double > & fmat ) const

References madness::Localizer::check_core_valence_separation(), get_calc(), get_calcparam(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_mos(), get_reference(), MADNESS_CHECK, make_bra(), madness::nemo, madness::print(), madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets(), madness::Localizer::separate_core_valence(), madness::Localizer::set_enforce_core_valence_separation(), madness::Localizer::set_method(), madness::Localizer::set_metric(), and world.

Referenced by prepare_calculation().

◆ filename_for_roots()

std::string madness::TDHF::filename_for_roots ( const int ex ) const

inlineprivate

References get_calcparam(), and madness::CalculationParameters::prefix().

Referenced by iterate_vectors(), solve_cis(), and solve_cis().

◆ get_active_mo_bra()

const vector_real_function_3d madness::TDHF::get_active_mo_bra ( ) const

inlineprivate

References function(), mo_bra_, mo_ket_, and parameters.

Referenced by analyze(), get_tda_potential(), make_cis_matrix(), oscillator_strength_length(), and prepare_calculation().

◆ get_active_mo_ket()

const vector_real_function_3d madness::TDHF::get_active_mo_ket ( ) const

inlineprivate

References function(), mo_ket_, and parameters.

Referenced by analyze(), get_tda_potential(), make_cis_matrix(), make_guess_from_initial_diagonalization(), make_virtuals(), oscillator_strength_velocity(), prepare_calculation(), and symmetrize().

◆ get_calc()

std::shared_ptr< SCF > madness::TDHF::get_calc ( ) const

inline

References MADNESS_EXCEPTION, and reference_.

Referenced by TDHF(), TDHF(), analyze(), canonicalize(), enforce_core_valence_separation(), get_tda_potential(), main(), make_cis_matrix(), make_guess_from_initial_diagonalization(), make_perturbed_fock_matrix(), make_virtuals(), orthonormalize(), plot(), prepare_calculation(), and print_frozen_orbitals().

◆ get_calcparam()

CalculationParameters madness::TDHF::get_calcparam ( ) const

inline

References MADNESS_EXCEPTION, and reference_.

Referenced by apply_G(), enforce_core_valence_separation(), filename_for_roots(), get_tda_potential(), initialize(), main(), make_cis_matrix(), prepare_calculation(), and test().

◆ get_converged_roots()

std::vector< CC_vecfunction > madness::TDHF::get_converged_roots ( ) const

inline

References converged_roots.

◆ get_nemo()

std::shared_ptr< const Nemo > madness::TDHF::get_nemo ( ) const

inline

References MADNESS_EXCEPTION, and reference_.

Referenced by get_tda_potential(), initialize(), prepare_calculation(), and symmetrize().

◆ get_orbital_energy()

double madness::TDHF::get_orbital_energy ( const size_t i ) const

inlineprivate

References MADNESS_EXCEPTION, and reference_.

Referenced by apply_G(), make_cis_matrix(), make_perturbed_fock_matrix(), make_virtuals(), and prepare_calculation().

◆ get_parameters()

const TDHFParameters & madness::TDHF::get_parameters ( ) const

inline

References parameters.

Referenced by main().

◆ get_reference()

std::shared_ptr< const NemoBase > madness::TDHF::get_reference ( ) const

inline

References reference_.

Referenced by analyze(), apply_G(), canonicalize(), enforce_core_valence_separation(), get_tda_potential(), make_cis_matrix(), make_guess_from_initial_diagonalization(), make_mo_bra(), make_perturbed_fock_matrix(), oscillator_strength_velocity(), and prepare_calculation().

◆ get_symmetry_projector()

projector_irrep madness::TDHF::get_symmetry_projector ( ) const

inline

References symmetry_projector.

Referenced by check_consistency().

◆ get_tda_potential()

vector_real_function_3d madness::TDHF::get_tda_potential ( const CC_vecfunction & x ) const

private

Make the TDA potential for a single excitation vector.

References madness::add(), madness::Coulomb< T, NDIM >::compute_potential(), F_occ, madness::FunctionDefaults< NDIM >::k, madness::CC_vecfunction::functions, get_active_mo_bra(), get_active_mo_ket(), get_calc(), get_calcparam(), get_nemo(), get_reference(), madness::CC_vecfunction::get_vecfunction(), madness::CCTimer::info(), MADNESS_EXCEPTION, mo_bra_, mo_ket_, madness::norm2(), parameters, madness::plot_plane(), madness::Coulomb< T, NDIM >::potential(), Q, madness::Fock< T, NDIM >::remove_operator(), madness::scale(), madness::sub(), madness::transform(), madness::truncate(), world, xc, and madness::zero_functions().

Referenced by apply_G(), make_perturbed_fock_matrix(), and make_potentials().

◆ help()

void madness::TDHF::help ( )

inlinestatic

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

Referenced by main().

◆ initialize() [1/2]

void madness::TDHF::initialize ( )

References check_consistency(), g12, get_calcparam(), get_nemo(), madness::FunctionDefaults< NDIM >::get_thresh(), lo, msg, madness::OT_G12, parameters, symmetry_projector, and world.

Referenced by TDHF(), TDHF(), initialize(), and solve_cis().

◆ initialize() [2/2]

void madness::TDHF::initialize ( std::vector< CC_vecfunction > & start ) const

Initialize the CIS functions.

Parameters

[in

out] on input the already obtained guess functions (or empty vector), on output new guess functions are added

References guess(), initialize(), iterate_cis_guess_vectors(), MADNESS_EXCEPTION, make_guess_from_initial_diagonalization(), msg, and parameters.

◆ iterate_cis_final_vectors()

bool madness::TDHF::iterate_cis_final_vectors ( std::vector< CC_vecfunction > & x ) const

private

iterate the final CIS vectors

Parameters

[in,out] x on input the guess, on output the iterated guess see CC_Structures.h CCParameters class for convergence criteria

References iterate_vectors(), and parameters.

Referenced by solve_cis().

◆ iterate_cis_guess_vectors()

bool madness::TDHF::iterate_cis_guess_vectors ( std::vector< CC_vecfunction > & x ) const

private

iterate the CIS guess vectors

Parameters

[in,out] x on input the guess, on output the iterated guess see CC_Structures.h CCParameters class for convergence criteria

References iterate_vectors(), and parameters.

Referenced by initialize(), and solve_cis().

◆ iterate_vectors()

bool madness::TDHF::iterate_vectors	(	std::vector< CC_vecfunction > &	x,
		const std::vector< CC_vecfunction > &	y,
		bool	iterate_y,
		const double	dconv,
		const double	econv,
		const double	iter,
		const bool	kain ) const

private

General function to iterate vectors

Parameters

[in,out]	x	the CIS (or TDHF x) functions
[in,out]	the	TDHF y functions (empty for CIS)
[in]	iterate_y,if	true the y equation for TDHF is iterated
[in]	dconv	wavefunction convergence (for the vector norm of the vectorfunction)
[in]	econv	Energy convergece
[in]	iter	maximum number of iterations
[in]	kain	use kain if true (kainsubspace is controlled over CCParameters class)

References apply_G(), converged_roots, delta, std::distance(), filename_for_roots(), guess_roots, madness::inner(), MADNESS_ASSERT, make_bra(), make_potentials(), make_tdhf_potentials(), msg, madness::norm2(), madness::norm2s(), omega, orthonormalize(), parameters, plot(), madness::CCTimer::print(), madness::timer::print(), print_xfunctions(), Q, sort_xfunctions(), madness::sub(), symmetrize(), madness::truncate(), V(), and world.

Referenced by iterate_cis_final_vectors(), and iterate_cis_guess_vectors().

◆ make_bra() [1/3]

vector_real_function_3d madness::TDHF::make_bra ( const CC_vecfunction & ket ) const

inlineprivate

convenience

References madness::CC_vecfunction::get_vecfunction(), and make_bra().

Referenced by canonicalize(), enforce_core_valence_separation(), iterate_vectors(), make_bra(), make_bra(), make_cis_matrix(), make_guess_from_initial_diagonalization(), make_overlap_matrix(), make_perturbed_fock_matrix(), make_virtuals(), and prepare_calculation().

◆ make_bra() [2/3]

real_function_3d madness::TDHF::make_bra ( const real_function_3d & ket ) const

inlineprivate

References make_bra(), and v.

◆ make_bra() [3/3]

vector_real_function_3d madness::TDHF::make_bra ( const vector_real_function_3d & ket ) const

inlineprivate

maybe move this into nuclear_correlation class ?

References madness::CCTimer::info(), madness::mul(), parameters, reference_, and world.

◆ make_cis_matrix()

Tensor< double > madness::TDHF::make_cis_matrix	(	const vector_real_function_3d &	virtuals,
		const Tensor< double > &	veps ) const

private

compute the CIS matrix for a given set of virtuals

Parameters

[in]	virtuals	the virtual orbitals
[in]	veps	the orbital energies of the virtuals

References madness::_(), a, b, delta, madness::BaseTensor::dim(), F, get_active_mo_bra(), get_active_mo_ket(), get_calc(), get_calcparam(), get_orbital_energy(), get_reference(), I, madness::CCTimer::info(), madness::inner(), make_bra(), madness::matrix_inner(), mo_bra_, mo_ket_, msg, parameters, madness::transpose(), world, madness::CalculationParameters::xc(), and xc.

Referenced by make_guess_from_initial_diagonalization().

◆ make_guess_from_initial_diagonalization()

vector< CC_vecfunction > madness::TDHF::make_guess_from_initial_diagonalization ( ) const

private

make the initial guess by explicitly diagonalizing a CIS matrix with virtuals from the make_virtuals routine

References madness::_(), a, b, canonicalize(), madness::BaseTensor::dim(), get_active_mo_ket(), get_calc(), get_reference(), madness::FunctionDefaults< NDIM >::get_thresh(), I, MADNESS_EXCEPTION, make_bra(), make_cis_matrix(), make_overlap_matrix(), make_virtuals(), madness::matrix_inner(), madness::Tensor< T >::min(), msg, madness::orthonormalize_rrcd(), parameters, madness::CCTimer::print(), madness::print(), madness::print_header1(), print_xfunctions(), R, madness::projector_irrep::reduce(), reduced, madness::RESPONSE, madness::projector_irrep::set_lindep(), madness::projector_irrep::set_verbosity(), madness::BaseTensor::size(), madness::syev(), symmetry_projector, madness::truncate(), madness::Localizer::undo_degenerate_rotations(), world, and madness::zero_functions().

Referenced by initialize().

◆ make_mo_bra()

CC_vecfunction madness::TDHF::make_mo_bra ( const std::vector< Function< double, 3 > > & amo ) const

inlineprivate

Helper function to initialize the const mo_bra and ket elements.

References get_reference(), madness::HOLE, parameters, madness::reconstruct(), madness::set_thresh(), madness::truncate(), and world.

Referenced by prepare_calculation().

◆ make_mo_ket()

CC_vecfunction madness::TDHF::make_mo_ket ( const std::vector< Function< double, 3 > > & amo ) const

inlineprivate

References madness::copy(), madness::HOLE, parameters, madness::reconstruct(), madness::set_thresh(), madness::truncate(), and world.

Referenced by prepare_calculation().

◆ make_overlap_matrix()

Tensor< double > madness::TDHF::make_overlap_matrix ( const std::vector< CC_vecfunction > & x ) const

private

References madness::FunctionDefaults< NDIM >::k, madness::CCTimer::info(), madness::inner(), make_bra(), msg, parameters, madness::Tensor< T >::sum(), and world.

Referenced by make_guess_from_initial_diagonalization(), and orthonormalize().

◆ make_perturbed_fock_matrix()

Tensor< double > madness::TDHF::make_perturbed_fock_matrix	(	const std::vector< CC_vecfunction > &	x,
		const std::vector< vector_real_function_3d > &	V ) const

private

Calculate the perturbed fock matrix for a given vector of excitations

Parameters

[in]	input	the excitations
[in]	input	the potentials, if empty the potentials will be recalculated but NOT stored

References madness::apply(), F, madness::FunctionDefaults< NDIM >::k, get_calc(), get_orbital_energy(), get_reference(), get_tda_potential(), madness::gradient_operator(), madness::CCTimer::info(), madness::inner(), madness::Function< T, NDIM >::is_initialized(), MADNESS_ASSERT, make_bra(), mo_ket_, msg, madness::mul(), parameters, madness::CCTimer::print(), R, madness::BaseTensor::size(), madness::CCTimer::start(), madness::CCTimer::stop(), madness::Tensor< T >::sum(), madness::transpose(), V(), world, and madness::zero_functions().

Referenced by orthonormalize().

◆ make_potentials()

std::vector< vector_real_function_3d > madness::TDHF::make_potentials ( const std::vector< CC_vecfunction > & x ) const

private

Make the potentials to a given vector of vecfunctions (excitations)

Parameters

[in]	The	vector of excitations
[out]	The	potentials

References get_tda_potential(), madness::CCTimer::info(), MADNESS_ASSERT, msg, parameters, V(), world, and xi.

Referenced by iterate_vectors().

◆ make_tdhf_potentials()

std::vector< vector_real_function_3d > madness::TDHF::make_tdhf_potentials	(	std::vector< CC_vecfunction > &	x,
		const std::vector< CC_vecfunction > &	y ) const

private

Make the TDHF potential (not ready).

References MADNESS_EXCEPTION.

Referenced by iterate_vectors().

◆ make_virtuals()

vector_real_function_3d madness::TDHF::make_virtuals ( ) const

private

Create a set of virtual orbitals for the initial guess.

Make the old CIS Guess the routine is now used to create virtuals

References apply_excitation_operators(), madness::FunctionFactory< T, NDIM >::functor(), get_active_mo_ket(), get_calc(), get_orbital_energy(), madness::inner(), madness::load_function(), make_bra(), mo_ket_, msg, norm(), parameters, plot(), madness::CCTimer::print(), Q, and world.

Referenced by make_guess_from_initial_diagonalization().

◆ name()

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

inlinevirtual

Implements madness::QCPropertyInterface.

Referenced by plot().

◆ orthonormalize()

void madness::TDHF::orthonormalize	(	std::vector< CC_vecfunction > &	x,
		std::vector< vector_real_function_3d > &	V ) const

private

orthonormalize a vector of excitations

Parameters

[in,out]	input	the excitations, output: the orthonormalized excitations
[in]	input	the potentials, if empty the potentials will be recalculated but NOT stored output: the transformed potentials

References delta, get_calc(), madness::CCTimer::info(), make_overlap_matrix(), make_perturbed_fock_matrix(), msg, parameters, madness::BaseTensor::size(), transform(), V(), and world.

Referenced by iterate_vectors().

◆ oscillator_strength_length()

double madness::TDHF::oscillator_strength_length ( const CC_vecfunction & x ) const

private

compute the oscillator strength in the length representation

the oscillator strength is given by

$\‍[f = 2/3 * \omega |<x | \vec \mu | i >| ^2 * 2 \‍]$

where $ x $ is the excited state, and $ i $ is the ground state

Parameters

[in] root a converged root

the oscillator strength is given by

$\‍[f = 2/3 * \omega |<x | \vec \mu | i >| ^2 * 2 \‍]$

where $ x $ is the excited state, and $ i $ is the ground state

Parameters

[in] root a converged root

References a, madness::f, madness::FunctionFactory< T, NDIM >::functor(), get_active_mo_bra(), madness::CC_vecfunction::get_vecfunction(), madness::inner(), madness::CC_vecfunction::omega, madness::Tensor< T >::sumsq(), and world.

Referenced by analyze().

◆ oscillator_strength_velocity()

double madness::TDHF::oscillator_strength_velocity ( const CC_vecfunction & x ) const

private

compute the oscillator strength in the velocity representation

the oscillator strength is given by

$\‍[f = 2/(3 * \omega) |<x | \vec p | i >| ^2 * 2 \‍]$

where $ x $ is the excited state, and $ i $ is the ground state

Parameters

[in] root a converged root

the oscillator strength is given by

$\‍[f = 2/(3 * \omega) |<x | \vec p | i >| ^2 * 2 \‍]$

where $ x $ is the excited state, and $ i $ is the ground state

Parameters

[in] root a converged root

References a, madness::apply(), madness::f, madness::free_space_derivative(), get_active_mo_ket(), get_reference(), madness::CC_vecfunction::get_vecfunction(), madness::inner(), madness::CC_vecfunction::omega, madness::Tensor< T >::sumsq(), and world.

Referenced by analyze().

◆ plot()

void madness::TDHF::plot	(	const vector_real_function_3d &	vf,
		const std::string &	name ) const

plot planes and cubes

References get_calc(), molecule, name(), parameters, madness::plot(), madness::timer::print(), and world.

Referenced by iterate_vectors(), make_virtuals(), and solve_cis().

◆ prepare_calculation()

void madness::TDHF::prepare_calculation ( )

compute non-trivial prerequisites for the calculation

References madness::Localizer::determine_frozen_orbitals(), enforce_core_valence_separation(), F, F_occ, g12, get_active_mo_bra(), get_active_mo_ket(), get_calc(), get_calcparam(), get_nemo(), get_orbital_energy(), get_reference(), MADNESS_CHECK_THROW, make_bra(), make_mo_bra(), make_mo_ket(), mo_bra_, mo_ket_, molecule, msg, parameters, print_frozen_orbitals(), Q, and world.

Referenced by main(), and test().

◆ print_frozen_orbitals()

void madness::TDHF::print_frozen_orbitals ( ) const

References get_calc(), parameters, and madness::MolecularOrbitals< T, NDIM >::print_frozen_orbitals().

Referenced by prepare_calculation().

◆ print_parameters()

void madness::TDHF::print_parameters ( )

inlinestatic

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

Referenced by main().

◆ print_xfunctions()

void madness::TDHF::print_xfunctions	(	const std::vector< CC_vecfunction > &	f,
		const std::string	message ) const

print information

References madness::f, madness::get_size(), msg, madness::print(), and world.

Referenced by iterate_vectors(), make_guess_from_initial_diagonalization(), solve_cis(), and solve_cis().

◆ selftest()

virtual bool madness::TDHF::selftest ( )

inlinevirtual

Implements madness::QCPropertyInterface.

◆ set_reference()

void madness::TDHF::set_reference ( std::shared_ptr< NemoBase > reference )

inline

sets the reference wave function (nemo or oep)

References reference_.

◆ solve_cis() [1/2]

std::vector< CC_vecfunction > madness::TDHF::solve_cis ( ) const

Solve the CIS equations.

Parameters

[in/out] CC_vecfunction on input the guess functions (if empty or not enough the a guess will be generated) on output the solution

References converged_roots, madness::filename, filename_for_roots(), madness::CC_vecfunction::is_converged(), madness::CC_vecfunction::load_restartdata(), parameters, madness::print(), madness::print_header2(), print_xfunctions(), solve_cis(), sort_xfunctions(), and world.

Referenced by main(), solve_cis(), and test().

◆ solve_cis() [2/2]

std::vector< CC_vecfunction > madness::TDHF::solve_cis ( std::vector< CC_vecfunction > & start ) const

private

References converged_roots, filename_for_roots(), guess_roots, madness::CCTimer::info(), initialize(), iterate_cis_final_vectors(), iterate_cis_guess_vectors(), mo_ket_, msg, parameters, plot(), print_xfunctions(), sort_xfunctions(), symmetrize(), and world.

◆ solve_tdhf()

void madness::TDHF::solve_tdhf ( std::vector< CC_vecfunction > & guess ) const

private

Solve TDHF equations (not ready).

References MADNESS_EXCEPTION, and msg.

◆ sort_xfunctions()

std::vector< CC_vecfunction > madness::TDHF::sort_xfunctions ( std::vector< CC_vecfunction > x ) const

sort the xfunctions according to their excitation energy and name the excitation energies accordingly

Referenced by iterate_vectors(), solve_cis(), and solve_cis().

◆ symmetrize()

void madness::TDHF::symmetrize ( std::vector< CC_vecfunction > & v ) const

References madness::f, get_active_mo_ket(), get_nemo(), MADNESS_ASSERT, parameters, madness::RESPONSE, symmetry_projector, and v.

Referenced by iterate_vectors(), and solve_cis().

◆ test()

int madness::TDHF::test	(	World &	world,
		commandlineparser &	parser )

static

References TDHF(), std::abs(), analyze(), madness::error(), get_calcparam(), omega, parameters, prepare_calculation(), madness::print(), madness::QCCalculationParametersBase::print(), madness::commandlineparser::set_keyval(), madness::QCCalculationParametersBase::set_user_defined_value(), solve_cis(), madness::commandlineparser::value(), madness::wall_time(), world, madness::write_test_input::write_molecule_to_test_input(), and madness::write_test_input::write_to_test_input().

Referenced by main().

◆ transform() [1/2]

std::vector< CC_vecfunction > madness::TDHF::transform	(	const std::vector< CC_vecfunction > &	x,
		const madness::Tensor< double >	U ) const

private

Interface to the SCF.h fock_transform function.

References madness::compress(), madness::FunctionDefaults< NDIM >::k, madness::gaxpy(), MADNESS_ASSERT, parameters, madness::CC_vecfunction::set_functions(), madness::CC_vecfunction::type, world, and madness::zero_functions_compressed().

◆ transform() [2/2]

std::vector< vector_real_function_3d > madness::TDHF::transform	(	const std::vector< vector_real_function_3d > &	x,
		const madness::Tensor< double >	U ) const

inlineprivate

References transform(), and xi.

Referenced by orthonormalize(), and transform().

Member Data Documentation

◆ converged_roots

std::vector<CC_vecfunction> madness::TDHF::converged_roots

mutableprivate

converged roots

Referenced by get_converged_roots(), iterate_vectors(), solve_cis(), and solve_cis().

◆ F_occ

Tensor<double> madness::TDHF::F_occ

private

Fock matrix for occupied orbitals.

Referenced by get_tda_potential(), and prepare_calculation().

◆ g12

std::shared_ptr<CCConvolutionOperator<double,3> > madness::TDHF::g12

private

Operator Structure which can handle intermediates (use for exchange with GS orbitals) Can be replaced by another potential manager

Referenced by TDHF(), TDHF(), initialize(), and prepare_calculation().

◆ guess_roots

std::vector<CC_vecfunction> madness::TDHF::guess_roots

mutableprivate

stored guess roots roots to feed into the cycle, sorted backwards for easier pop_back calling

Referenced by iterate_vectors(), and solve_cis().

◆ mo_bra_

CC_vecfunction madness::TDHF::mo_bra_

private

Referenced by TDHF(), TDHF(), get_active_mo_bra(), get_tda_potential(), make_cis_matrix(), and prepare_calculation().

◆ mo_ket_

CC_vecfunction madness::TDHF::mo_ket_

private

MO bra and ket.

Referenced by TDHF(), TDHF(), get_active_mo_bra(), get_active_mo_ket(), get_tda_potential(), make_cis_matrix(), make_perturbed_fock_matrix(), make_virtuals(), prepare_calculation(), and solve_cis().

◆ msg

CCMessenger madness::TDHF::msg

private

◆ parameters

TDHFParameters madness::TDHF::parameters

private

◆ Q

QProjector<double, 3> madness::TDHF::Q

private

the Projector to the virtual space

Referenced by TDHF(), TDHF(), apply_G(), get_tda_potential(), iterate_vectors(), make_virtuals(), and prepare_calculation().

◆ reference_

std::shared_ptr<const NemoBase> madness::TDHF::reference_

private

The Nemo structure (convenience).

Referenced by TDHF(), TDHF(), get_calc(), get_calcparam(), get_nemo(), get_orbital_energy(), get_reference(), make_bra(), and set_reference().

◆ symmetry_projector

projector_irrep madness::TDHF::symmetry_projector

private

the symmetry projector

Referenced by get_symmetry_projector(), initialize(), make_guess_from_initial_diagonalization(), and symmetrize().

◆ world

World& madness::TDHF::world

private

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

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ TDHF() [1/3]

◆ TDHF() [2/3]

◆ TDHF() [3/3]

◆ ~TDHF()

Member Function Documentation

◆ analyze()

◆ apply_excitation_operators()

◆ apply_G()

◆ canonicalize()

◆ check_consistency()

◆ enforce_core_valence_separation()

◆ filename_for_roots()

◆ get_active_mo_bra()

◆ get_active_mo_ket()

◆ get_calc()

◆ get_calcparam()

◆ get_converged_roots()

◆ get_nemo()

◆ get_orbital_energy()

◆ get_parameters()

◆ get_reference()

◆ get_symmetry_projector()

◆ get_tda_potential()

◆ help()

◆ initialize() [1/2]

◆ initialize() [2/2]

◆ iterate_cis_final_vectors()

◆ iterate_cis_guess_vectors()

◆ iterate_vectors()

◆ make_bra() [1/3]

◆ make_bra() [2/3]

◆ make_bra() [3/3]

◆ make_cis_matrix()

◆ make_guess_from_initial_diagonalization()

◆ make_mo_bra()

◆ make_mo_ket()

◆ make_overlap_matrix()

◆ make_perturbed_fock_matrix()

◆ make_potentials()

◆ make_tdhf_potentials()

◆ make_virtuals()

◆ name()

◆ orthonormalize()

◆ oscillator_strength_length()

◆ oscillator_strength_velocity()

◆ plot()

◆ prepare_calculation()

◆ print_frozen_orbitals()

◆ print_parameters()

◆ print_xfunctions()

◆ selftest()

◆ set_reference()

◆ solve_cis() [1/2]

◆ solve_cis() [2/2]

◆ solve_tdhf()

◆ sort_xfunctions()

◆ symmetrize()

◆ test()

◆ transform() [1/2]

◆ transform() [2/2]

Member Data Documentation

◆ converged_roots

◆ F_occ

◆ g12

◆ guess_roots

◆ mo_bra_

◆ mo_ket_

◆ msg

◆ parameters

◆ Q

◆ reference_

◆ symmetry_projector

◆ world