#include <zcis.h>

Inheritance diagram for madness::Zcis:

Collaboration diagram for madness::Zcis:

[legend]

Classes
struct	root

Public Member Functions
	Zcis (World &w, const commandlineparser &parser, std::shared_ptr< Znemo > n)

virtual	~Zcis ()

std::vector< complex_function_3d >	active_mo (const std::vector< complex_function_3d > &mo) const
	return the active orbitals only

void	canonicalize (const std::vector< complex_function_3d > &mo, const real_function_3d &density, std::vector< complex_function_3d > &virtuals, Tensor< double > &veps) const

void	compare_to_file (const std::vector< complex_function_3d > &rhs, const std::string name) const

Tensor< double_complex >	compute_fock_pt (const std::vector< root > &roots) const

void	compute_potentials (std::vector< root > &roots, const real_function_3d &totdens) const

std::vector< complex_function_3d >	compute_residuals (root &root) const

void	iterate (std::vector< root > &roots) const
	iterate the roots

Tensor< double_complex >	make_CIS_matrix (const Tensor< double > &veps, const Tensor< double > &oeps) const

std::vector< root >	make_guess () const

std::string	name () const

Tensor< double >	noct (const Tensor< double > &eps) const
	return the active orbitals only

void	normalize (std::vector< root > &roots) const

void	orthonormalize (std::vector< root > &roots) const

void	orthonormalize (std::vector< root > &roots, const Tensor< double_complex > &fock_pt_a) const

std::vector< root >	read_guess () const

void	save_guess (const std::vector< root > &roots) const

virtual bool	selftest ()

double	value ()

Static Public Member Functions
template<typename T >
static Tensor< T >	concatenate (const Tensor< T > &t1, const Tensor< T > &t2)
	little helper function

static void	help ()

static void	print_parameters ()

static std::tuple< std::vector< complex_function_3d >, std::vector< complex_function_3d > >	split (const std::vector< complex_function_3d > &rhs, int dim1)

template<typename T >
static std::tuple< Tensor< T >, Tensor< T > >	split (const Tensor< T > &rhs, int dim1)

static std::vector< root >	transform (World &world, const std::vector< root > &v, const Tensor< double_complex > &c, bool fence=true)

Public Attributes
Complex_CIS_Parameters	cis_param
	the parameters

std::shared_ptr< Znemo >	nemo
	the reference

QProjector< double_complex, 3 >	Qa
	orthogonality projector

QProjector< double_complex, 3 >	Qb

std::vector< root >	roots
	the x vectors

World &	world
	the world

Constructor & Destructor Documentation

◆ Zcis()

madness::Zcis::Zcis	(	World &	w,
		const commandlineparser &	parser,
		std::shared_ptr< Znemo >	n
	)

inline

References cis_param, madness::QProjector< T, NDIM >::get_ket_vector(), madness::QCCalculationParametersBase::print(), madness::print(), Qa, and Qb.

◆ ~Zcis()

virtual madness::Zcis::~Zcis ( )

inlinevirtual

Member Function Documentation

◆ active_mo()

std::vector< complex_function_3d > madness::Zcis::active_mo ( const std::vector< complex_function_3d > & mo ) const

inline

return the active orbitals only

References cis_param, and madness::Complex_CIS_Parameters::freeze().

Referenced by compute_potentials(), iterate(), and make_guess().

◆ canonicalize()

void madness::Zcis::canonicalize	(	const std::vector< complex_function_3d > &	mo,
		const real_function_3d &	density,
		std::vector< complex_function_3d > &	virtuals,
		Tensor< double > &	veps
	)		const

References madness::QCPropertyInterface::density(), madness::matrix_inner(), nemo, madness::sygvp(), T(), madness::transform(), and world.

Referenced by make_guess().

◆ compare_to_file()

void madness::Zcis::compare_to_file	(	const std::vector< complex_function_3d > &	rhs,
		const std::string	name
	)		const

inline

References madness::load_function(), name(), nemo, madness::norm2s(), madness::print(), madness::save_function(), madness::World::size(), and world.

◆ compute_fock_pt()

Tensor< double_complex > madness::Zcis::compute_fock_pt ( const std::vector< root > & roots ) const

References madness::BaseTensor::dim(), madness::inner(), p(), roots, madness::BaseTensor::size(), T(), and world.

Referenced by iterate().

◆ compute_potentials()

void madness::Zcis::compute_potentials	(	std::vector< root > &	roots,
		const real_function_3d &	totdens
	)		const

zeroth order Fock operator acting on the x functions

References a, madness::abs_square(), active_mo(), madness::Zcis::root::afunction, madness::Zcis::root::apot, madness::Zcis::root::bfunction, madness::Zcis::root::bpot, cis_param, madness::Coulomb< T, NDIM >::compute_potential(), madness::conj(), madness::copy(), madness::Complex_CIS_Parameters::dconv(), madness::Zcis::root::delta, madness::Znemo::potentials::diamagnetic_mo, madness::dot(), madness::Complex_CIS_Parameters::freeze(), madness::Complex_CIS_Parameters::guess_excitations(), madness::Znemo::potentials::J_mo, madness::Znemo::potentials::K_mo, madness::Znemo::potentials::lz_mo, madness::mul(), nemo, noct(), madness::Function< T, NDIM >::print_size(), Q(), Qa, Qb, roots, madness::save(), madness::Function< T, NDIM >::scale(), madness::scale(), madness::Exchange< T, NDIM >::set_bra_and_ket(), madness::BaseTensor::size(), madness::Znemo::potentials::spin_zeeman_mo, madness::stringify(), madness::Function< T, NDIM >::truncate(), madness::truncate(), madness::Znemo::potentials::vnuc_mo, and world.

Referenced by iterate().

◆ compute_residuals()

std::vector< complex_function_3d > madness::Zcis::compute_residuals ( root & root ) const

◆ concatenate()

template<typename T >

static Tensor< T > madness::Zcis::concatenate	(	const Tensor< T > &	t1,
		const Tensor< T > &	t2
	)

inlinestatic

little helper function

References MADNESS_ASSERT, madness::BaseTensor::ndim(), and madness::BaseTensor::size().

Referenced by compute_residuals(), and make_guess().

◆ help()

static void madness::Zcis::help ( )

inlinestatic

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

Referenced by main().

◆ iterate()

void madness::Zcis::iterate ( std::vector< root > & roots ) const

iterate the roots

References madness::abs_square(), active_mo(), madness::Zcis::root::afunction, madness::append(), madness::Zcis::root::bfunction, cis_param, madness::XNonlinearSolver< T, C, Alloc >::clear_subspace(), compute_fock_pt(), compute_potentials(), compute_residuals(), madness::conj(), madness::Complex_CIS_Parameters::dconv(), delta, madness::Zcis::root::delta, madness::dot(), madness::f, madness::Complex_CIS_Parameters::guess_excitations(), madness::Complex_CIS_Parameters::guess_maxiter(), madness::inner(), MADNESS_ASSERT, madness::Complex_CIS_Parameters::maxiter(), nemo, noct(), madness::norm2(), madness::norm2s(), normalize(), omega, madness::Complex_CIS_Parameters::omega(), madness::Zcis::root::omega, orthonormalize(), madness::print(), madness::Function< T, NDIM >::print_size(), madness::print_size(), madness::Complex_CIS_Parameters::printlevel(), madness::real(), roots, madness::save(), madness::Function< T, NDIM >::scale(), madness::World::size(), split(), madness::stringify(), madness::Function< T, NDIM >::trace(), madness::Function< T, NDIM >::truncate(), madness::truncate(), madness::XNonlinearSolver< T, C, Alloc >::update(), madness::wall_time(), and world.

Referenced by value().

◆ make_CIS_matrix()

Tensor< double_complex > madness::Zcis::make_CIS_matrix	(	const Tensor< double > &	veps,
		const Tensor< double > &	oeps
	)		const

References a, I, and madness::BaseTensor::size().

Referenced by make_guess().

◆ make_guess()

std::vector< Zcis::root > madness::Zcis::make_guess ( ) const

References madness::_(), active_mo(), madness::append(), madness::guessfactory::apply_trigonometric_exop(), b, canonicalize(), cis_param, madness::guessfactory::compute_centroids(), concatenate(), madness::conj(), madness::copy(), madness::QCPropertyInterface::density(), madness::BaseTensor::dim(), madness::dot(), madness::WorldGopInterface::fence(), madness::World::gop, guess(), madness::Complex_CIS_Parameters::guess_excitation_operators(), madness::Complex_CIS_Parameters::guess_excitations(), I, MADNESS_EXCEPTION, make_CIS_matrix(), madness::guessfactory::make_predefined_exop_strings(), nemo, noct(), orthonormalize(), madness::orthonormalize_canonical(), madness::print(), madness::Function< T, NDIM >::print_size(), madness::print_size(), Qa, Qb, madness::World::rank(), madness::real(), madness::Function< T, NDIM >::scale(), madness::BaseTensor::size(), madness::syev(), madness::Complex_CIS_Parameters::thresh(), madness::Function< T, NDIM >::truncate(), madness::truncate(), and world.

Referenced by value().

◆ name()

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

inlinevirtual

Implements madness::QCPropertyInterface.

Referenced by compare_to_file(), read_guess(), and save_guess().

◆ noct()

Tensor< double > madness::Zcis::noct ( const Tensor< double > & eps ) const

inline

return the active orbitals only

References cis_param, madness::Complex_CIS_Parameters::freeze(), and madness::BaseTensor::size().

Referenced by compute_potentials(), compute_residuals(), iterate(), and make_guess().

◆ normalize()

void madness::Zcis::normalize ( std::vector< root > & roots ) const

References madness::Zcis::root::afunction, madness::Zcis::root::bfunction, madness::norm2(), roots, madness::scale(), and world.

Referenced by iterate(), orthonormalize(), and orthonormalize().

◆ orthonormalize() [1/2]

void madness::Zcis::orthonormalize ( std::vector< root > & roots ) const

References std::abs(), madness::inner(), normalize(), Q(), madness::NemoBase::Q2(), roots, transform(), and world.

◆ orthonormalize() [2/2]

void madness::Zcis::orthonormalize	(	std::vector< root > &	roots,
		const Tensor< double_complex > &	fock_pt_a
	)		const

References e(), madness::inner(), normalize(), roots, madness::sygv(), transform(), and world.

Referenced by iterate(), and make_guess().

◆ print_parameters()

static void madness::Zcis::print_parameters ( )

inlinestatic

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

Referenced by main().

◆ read_guess()

std::vector< Zcis::root > madness::Zcis::read_guess ( ) const

References a, cis_param, madness::g, guess(), madness::Complex_CIS_Parameters::guess_excitations(), name(), madness::print(), and world.

Referenced by value().

◆ save_guess()

void madness::Zcis::save_guess ( const std::vector< root > & roots ) const

References a, madness::g, name(), madness::print(), roots, and world.

Referenced by value().

◆ selftest()

virtual bool madness::Zcis::selftest ( )

inlinevirtual

Implements madness::QCPropertyInterface.

◆ split() [1/2]

static std::tuple< std::vector< complex_function_3d >, std::vector< complex_function_3d > > madness::Zcis::split	(	const std::vector< complex_function_3d > &	rhs,
		int	dim1
	)

inlinestatic

References madness::copy(), and MADNESS_ASSERT.

◆ split() [2/2]

template<typename T >

static std::tuple< Tensor< T >, Tensor< T > > madness::Zcis::split	(	const Tensor< T > &	rhs,
		int	dim1
	)

inlinestatic

References MADNESS_ASSERT, and madness::BaseTensor::size().

Referenced by compute_residuals(), and iterate().

◆ transform()

static std::vector< root > madness::Zcis::transform	(	World &	world,
		const std::vector< root > &	v,
		const Tensor< double_complex > &	c,
		bool	fence = `true`
	)