madness::Zcis Class Reference

#include <zcis.h>

Inheritance diagram for madness::Zcis:

Collaboration diagram for madness::Zcis:

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 More...
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 More...
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 More...
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 More...
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 More...
std::shared_ptr< Znemo >	nemo
	the reference More...
QProjector< double_complex, 3 >	Qa
	orthogonality projector More...
QProjector< double_complex, 3 >	Qb
std::vector< root >	roots
	the x vectors More...
World &	world
	the world More...

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, 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

References madness::Zcis::root::afunction, madness::Zcis::root::apot, madness::append(), madness::apply(), madness::Zcis::root::bfunction, madness::Zcis::root::bpot, madness::BSHOperatorPtr3D(), cis_param, concatenate(), madness::copy(), madness::Zcis::root::energy_change, madness::Complex_CIS_Parameters::freeze(), madness::inner(), MADNESS_ASSERT, nemo, noct(), madness::Zcis::root::omega, p(), madness::print(), Qa, Qb, madness::real(), residual(), shift, split(), madness::Complex_CIS_Parameters::thresh(), madness::truncate(), and world.

Referenced by iterate().

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(), split(), madness::stringify(), madness::Function< T, NDIM >::trace(), 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::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(), and orthonormalize().

orthonormalize() [1/2]

void madness::Zcis::orthonormalize

(

std::vector< root > &

roots

)

const

References std::abs(), madness::inner(), max, 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  )

inlinestatic

References c, madness::compress(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::World::gop, m, v, and world.

Referenced by orthonormalize().

value()

double madness::Zcis::value

(

)

References cis_param, iterate(), make_guess(), nemo, Qa, Qb, read_guess(), roots, save_guess(), madness::swap(), and madness::Complex_CIS_Parameters::swap_ab().

Referenced by main().

Member Data Documentation

cis_param

Complex_CIS_Parameters madness::Zcis::cis_param

the parameters

Referenced by Zcis(), active_mo(), compute_potentials(), compute_residuals(), iterate(), make_guess(), noct(), read_guess(), and value().

nemo

std::shared_ptr<Znemo> madness::Zcis::nemo

the reference

Referenced by canonicalize(), compare_to_file(), compute_potentials(), compute_residuals(), iterate(), make_guess(), and value().

Qa

QProjector<double_complex,3> madness::Zcis::Qa

orthogonality projector

Referenced by Zcis(), compute_potentials(), compute_residuals(), make_guess(), and value().

Qb

QProjector<double_complex,3> madness::Zcis::Qb

Referenced by Zcis(), compute_potentials(), compute_residuals(), make_guess(), and value().

roots

std::vector<root> madness::Zcis::roots

the x vectors

Referenced by compute_fock_pt(), compute_potentials(), iterate(), normalize(), orthonormalize(), save_guess(), and value().

world

World& madness::Zcis::world

the world

Referenced by canonicalize(), compare_to_file(), compute_fock_pt(), compute_potentials(), compute_residuals(), iterate(), make_guess(), normalize(), orthonormalize(), read_guess(), save_guess(), and transform().

---

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

• zcis.h
• madness/chem/zcis.cc