#include <znemo.h>

Inheritance diagram for madness::Znemo:

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Collaboration diagram for madness::Znemo:

[legend]

Classes
struct	landau_wave_function
	following Doucot Pascier 2005 More...
struct	p_orbital
struct	potentials
struct	s_orbital
struct	timer

Public Member Functions
	Znemo (World &w, const commandlineparser &parser)
double	analyze ()
	analyse the results only
void	canonicalize (std::vector< complex_function_3d > &amo, std::vector< complex_function_3d > &vnemo, potentials &pot, XNonlinearSolver< std::vector< complex_function_3d >, double_complex, vector_function_allocator< double_complex, 3 > > &solver, Tensor< double_complex > fock, Tensor< double_complex > ovlp) const
std::vector< real_function_3d >	compute_current_density (const std::vector< complex_function_3d > &alpha_mo, const std::vector< complex_function_3d > &beta_mo) const
	compute the current density
real_function_3d	compute_density (const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const
double	compute_energy (const std::vector< complex_function_3d > &amo, const potentials &apot, const std::vector< complex_function_3d > &bmo, const potentials &bpot, const bool do_print, const bool no_confinement) const
Tensor< double >	compute_kinetic_momentum () const
	compute the expectation value of the kinetic momentum p
Tensor< double >	compute_linear_moment () const
	compute the expectation value of the linear moment r
Tensor< double >	compute_magnetic_potential_expectation (const std::vector< real_function_3d > &A) const
	compute the expectation value of the magnetic vector potential A
real_function_3d	compute_nemo_density (const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const
real_function_3d	compute_nemo_spin_density (const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const
potentials	compute_potentials (const std::vector< complex_function_3d > &mo, const real_function_3d &density, const std::vector< complex_function_3d > &rhs) const
	compute the potential operators applied on the orbitals
std::vector< complex_function_3d >	compute_residuals (const std::vector< complex_function_3d > &Vpsi, const std::vector< complex_function_3d > &psi, Tensor< double > &eps, const double levelshift=0.0) const
real_function_3d	compute_spin_density (const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const
Tensor< double >	compute_standard_gauge_shift (const Tensor< double > &p_exp) const
	compute the shift of the molecule such that the kinetic momentum vanishes
Tensor< double_complex >	compute_vmat (const std::vector< complex_function_3d > &mo, const potentials &pot) const
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > >	custom_guess () const
void	do_step_restriction (const std::vector< complex_function_3d > &mo, std::vector< complex_function_3d > &mo_new) const
const CalculationParameters &	get_calc_param () const
void	get_initial_orbitals ()
	get initial orbitals from guesses
Tensor< double >	gradient ()
Tensor< double >	gradient (const Tensor< double > &x) override
	Should return the derivative of the function.
bool	have_beta () const
	are there explicit beta orbitals
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > >	hcore_guess () const
	hcore guess including the magnetic field
void	invalidate_factors_and_potentials () override
void	iterate ()
std::vector< complex_function_3d >	make_bra (const std::vector< complex_function_3d > &mo) const
const Molecule &	molecule () const
Molecule &	molecule () override
	return the molecule of the target
std::string	name () const override
bool	need_recompute_factors_and_potentials (const double thresh) const override
std::vector< complex_function_3d >	normalize (const std::vector< complex_function_3d > &mo) const
std::vector< complex_function_3d >	orthonormalize (const std::vector< complex_function_3d > &mo) const
void	output_calc_info_schema (const double &energy) const
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > >	read_complex_guess () const
	read the guess orbitals from a previous nemo or moldft calculation
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > >	read_explicit_guess_functions () const
	read a list of functions for the guess
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > >	read_real_guess () const
	read the guess orbitals from a previous nemo or moldft calculation
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > >	read_reference () const
	read orbitals from a znemo calculation
std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > >	read_restartaodata () const
	read guess as projection of the orbitals onto an AO basis set (for geometry optimization)
void	recompute_factors_and_potentials (const double thresh)
	adapt the thresholds consistently to a common value
template<typename solverT>
void	rotate_subspace (const Tensor< double_complex > &U, solverT &solver) const
	rotate the KAIN subspace (cf. SCF.cc)
void	save_orbitals () const
void	save_orbitals (std::string suffix) const
bool	selftest () override
bool	test () const
void	test_compute_current_density () const
void	test_landau_wave_function ()
bool	test_U_potentials () const
	test the identity <F\| f (T + Vdia ) f \|F> = <F\|f^2 (T + Udia) \|F>
double	value ()
	compute the molecular energy
double	value (const Tensor< double > &x) override
	compute the molecular energy
Public Member Functions inherited from madness::NemoBase
	NemoBase (World &w)
virtual	~NemoBase ()
bool	check_convergence (const std::vector< double > energies, const std::vector< double > oldenergies, const double bsh_norm, const double delta_density, const CalculationParameters &param, const double econv, const double dconv) const
template<typename T, std::size_t NDIM>
Function< typename Tensor< T >::scalar_type, NDIM >	compute_density (const std::vector< Function< T, NDIM > > nemo) const
Tensor< double >	compute_gradient (const real_function_3d &rhonemo, const Molecule &molecule) const
	compute the nuclear gradients
template<typename T, std::size_t NDIM>
double	compute_kinetic_energy (const std::vector< Function< T, NDIM > > &nemo) const
	compute kinetic energy as square of the "analytical" expectation value
template<typename T, std::size_t NDIM>
double	compute_kinetic_energy1 (const std::vector< Function< T, NDIM > > &nemo) const
	compute kinetic energy as square of the "analytical" derivative of the orbitals
template<typename T, std::size_t NDIM>
double	compute_kinetic_energy1a (const std::vector< Function< T, NDIM > > &nemo) const
	compute kinetic energy as square of the "analytical" derivative of the orbitals
template<typename T, std::size_t NDIM>
double	compute_kinetic_energy2 (const std::vector< Function< T, NDIM > > &nemo) const
	compute kinetic energy as direct derivative of the orbitals (probably imprecise)
void	construct_nuclear_correlation_factor (const Molecule &molecule, const std::shared_ptr< PotentialManager > &pm, const std::pair< std::string, double > &ncf_parameter)
std::shared_ptr< NuclearCorrelationFactor >	get_ncf_ptr () const
	create an instance of the derived object based on the input parameters
virtual std::shared_ptr< Fock< double, 3 > >	make_fock_operator () const
template<typename T, std::size_t NDIM>
void	orthonormalize (std::vector< Function< T, NDIM > > &nemo, const Function< double, NDIM > metric=Function< double, NDIM >(), const double trantol=FunctionDefaults< NDIM >::get_thresh() *0.01) const
	orthonormalize the vectors
template<typename T, std::size_t NDIM>
void	reproject_mos (std::vector< Function< T, NDIM > > &nemo, const Function< double, NDIM > &metric) const
	reproject a set of nemos onto the current k and thresh
Public Member Functions inherited from madness::OptimizationTargetInterface
virtual	~OptimizationTargetInterface ()
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 std::vector< real_function_3d >	compute_magnetic_vector_potential (World &world, const coord_3d &Bvec)
	compute the magnetic vector potential A
static void	help ()
static void	print_parameters ()
Static Public Member Functions inherited from madness::NemoBase
template<typename T, std::size_t NDIM>
static void	normalize (std::vector< Function< T, NDIM > > &nemo, const Function< double, NDIM > metric=Function< double, NDIM >())
	normalize the nemos
template<typename T>
static Tensor< T >	Q2 (const Tensor< T > &s)

Public Attributes
std::vector< complex_function_3d >	amo
	the molecular orbitals – alpha
std::vector< complex_function_3d >	bmo
Public Attributes inherited from madness::NemoBase
std::shared_ptr< NuclearCorrelationFactor >	ncf
	the nuclear correlation factor
real_function_3d	R
	the nuclear correlation factor
real_function_3d	R_square
	the square of the nuclear correlation factor
real_function_3d	U1dotU1
	U1.U1 = \|grad R\|^2 / R^2, by which the physical kinetic energy exceeds the regularized one.
World &	world

Protected Attributes
Tensor< double >	aeps
	the orbital energies
AtomicBasisSet	aobasis
coord_3d	B
	the magnetic field B=rot(A)
Tensor< double >	beps
CalculationParameters	calc_param
std::shared_ptr< real_convolution_3d >	coulop
std::shared_ptr< Diamagnetic_potential_factor >	diafac
Molecule	mol
Nemo::NemoCalculationParameters	nemo_param
	standard calculation parameters
Nemo_complex_Parameters	param
std::shared_ptr< PotentialManager >	potentialmanager
	nuclear potential
printleveler	print_info =printleveler(2)
std::vector< real_function_3d >	rvec
	the linear moments r={x,y,z}
real_function_3d	sbox
	the spherical damping box

Friends
class	Zcis

Constructor & Destructor Documentation

◆ Znemo()

madness::Znemo::Znemo	(	World &	w,
		const commandlineparser &	parser )

References madness::NemoBase::NemoBase(), aobasis, B, calc_param, madness::CoulombOperatorPtr(), coulop, mol, param, print_info, rvec, madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), and madness::NemoBase::world.

Member Function Documentation

◆ analyze()

double madness::Znemo::analyze ( )

analyse the results only

Returns: the energy

References aeps, amo, madness::SCF::analyze_vectors(), aobasis, B, beps, bmo, compute_current_density(), compute_density(), compute_energy(), compute_kinetic_momentum(), compute_magnetic_potential_expectation(), compute_magnetic_vector_potential(), compute_potentials(), compute_spin_density(), compute_standard_gauge_shift(), madness::QCPropertyInterface::density(), energy, get_calc_param(), madness::FunctionDefaults< NDIM >::get_thresh(), have_beta(), madness::imag(), madness::inner(), mol, molecule(), need_recompute_factors_and_potentials(), madness::print(), madness::SCF::project_ao_basis_only(), madness::real(), recompute_factors_and_potentials(), madness::save(), save_orbitals(), madness::scale(), madness::Znemo::potentials::spin_zeeman_mo, madness::QCPropertyInterface::spindensity(), v, and madness::NemoBase::world.

Referenced by value().

◆ canonicalize()

void madness::Znemo::canonicalize	(	std::vector< complex_function_3d > &	amo,
		std::vector< complex_function_3d > &	vnemo,
		potentials &	pot,
		XNonlinearSolver< std::vector< complex_function_3d >, double_complex, vector_function_allocator< double_complex, 3 > > &	solver,
		Tensor< double_complex >	fock,
		Tensor< double_complex >	ovlp ) const

References madness::_(), amo, madness::real(), rotate_subspace(), madness::Tensor< T >::scale(), madness::sygv(), madness::transform(), madness::Znemo::potentials::transform(), and madness::NemoBase::world.

Referenced by iterate().

◆ compute_current_density()

std::vector< real_function_3d > madness::Znemo::compute_current_density	(	const std::vector< complex_function_3d > &	alpha_mo,
		const std::vector< complex_function_3d > &	beta_mo ) const

compute the current density

following Lazzeretti, J. Mol. Struct, 313 (1994)

see also the first three terms of Eq. (47) of Hodge, Am. J. Phys., 82 (2014)

References madness::abs_square(), B, compute_magnetic_vector_potential(), madness::conj(), madness::QCPropertyInterface::density(), madness::div(), madness::dot(), madness::grad(), madness::imag(), madness::mo, madness::NemoBase::ncf, madness::Function< T, NDIM >::norm2(), madness::print(), madness::NemoBase::R_square, rot, madness::save(), madness::truncate(), madness::NemoBase::world, and madness::zero_functions_compressed().

Referenced by analyze(), and test_compute_current_density().

◆ compute_density()

real_function_3d madness::Znemo::compute_density	(	const std::vector< complex_function_3d > &	amo,
		const std::vector< complex_function_3d > &	bmo ) const

References amo, bmo, compute_nemo_density(), diafac, madness::NemoBase::R_square, and madness::Function< T, NDIM >::truncate().

Referenced by analyze(), compute_energy(), and iterate().

◆ compute_energy()

double madness::Znemo::compute_energy	(	const std::vector< complex_function_3d > &	amo,
		const potentials &	apot,
		const std::vector< complex_function_3d > &	bmo,
		const potentials &	bpot,
		const bool	do_print,
		const bool	no_confinement ) const

◆ compute_kinetic_momentum()

Tensor< double > madness::Znemo::compute_kinetic_momentum ( ) const

inline

compute the expectation value of the kinetic momentum p

References amo, bmo, madness::grad(), madness::imag(), madness::inner(), madness::mo, and madness::NemoBase::world.

Referenced by analyze().

◆ compute_linear_moment()

Tensor< double > madness::Znemo::compute_linear_moment ( ) const

inline

compute the expectation value of the linear moment r

References amo, bmo, madness::FunctionFactory< T, NDIM >::functor(), madness::inner(), madness::mo, madness::real(), and madness::NemoBase::world.

◆ compute_magnetic_potential_expectation()

Tensor< double > madness::Znemo::compute_magnetic_potential_expectation ( const std::vector< real_function_3d > & A ) const

inline

compute the expectation value of the magnetic vector potential A

References amo, bmo, madness::inner(), madness::mo, madness::real(), and madness::NemoBase::world.

Referenced by analyze().

◆ compute_magnetic_vector_potential()

std::vector< real_function_3d > madness::Znemo::compute_magnetic_vector_potential	(	World &	world,
		const coord_3d &	Bvec )

inlinestatic

compute the magnetic vector potential A

References A(), madness::FunctionFactory< T, NDIM >::functor(), and madness::NemoBase::world.

Referenced by analyze(), and compute_current_density().

◆ compute_nemo_density()

real_function_3d madness::Znemo::compute_nemo_density	(	const std::vector< complex_function_3d > &	amo,
		const std::vector< complex_function_3d > &	bmo ) const

inline

References amo, bmo, madness::NemoBase::compute_density(), madness::QCPropertyInterface::density(), get_calc_param(), and have_beta().

Referenced by compute_density(), and gradient().

◆ compute_nemo_spin_density()

real_function_3d madness::Znemo::compute_nemo_spin_density	(	const std::vector< complex_function_3d > &	amo,
		const std::vector< complex_function_3d > &	bmo ) const

inline

References amo, bmo, madness::NemoBase::compute_density(), madness::QCPropertyInterface::density(), get_calc_param(), have_beta(), and madness::NemoBase::world.

Referenced by compute_spin_density().

◆ compute_potentials()

Znemo::potentials madness::Znemo::compute_potentials	(	const std::vector< complex_function_3d > &	mo,
		const real_function_3d &	density,
		const std::vector< complex_function_3d > &	rhs ) const

compute the potential operators applied on the orbitals

Referenced by analyze(), and iterate().

◆ compute_residuals()

std::vector< complex_function_3d > madness::Znemo::compute_residuals	(	const std::vector< complex_function_3d > &	Vpsi,
		const std::vector< complex_function_3d > &	psi,
		Tensor< double > &	eps,
		const double	levelshift = 0.0 ) const

References madness::apply(), madness::BSHOperatorPtr3D(), madness::Znemo::timer::end(), get_calc_param(), madness::inner(), lo, make_bra(), madness::print(), print_info, psi(), madness::real(), madness::BaseTensor::size(), madness::truncate(), and madness::NemoBase::world.

Referenced by iterate().

◆ compute_spin_density()

real_function_3d madness::Znemo::compute_spin_density	(	const std::vector< complex_function_3d > &	amo,
		const std::vector< complex_function_3d > &	bmo ) const

References amo, bmo, compute_nemo_spin_density(), diafac, madness::NemoBase::R_square, and madness::Function< T, NDIM >::truncate().

Referenced by analyze().

◆ compute_standard_gauge_shift()

Tensor< double > madness::Znemo::compute_standard_gauge_shift ( const Tensor< double > & p_exp ) const

inline

compute the shift of the molecule such that the kinetic momentum vanishes

References amo, B, bmo, and param.

Referenced by analyze().

◆ compute_vmat()

Tensor< double_complex > madness::Znemo::compute_vmat	(	const std::vector< complex_function_3d > &	mo,
		const potentials &	pot ) const

References madness::Znemo::potentials::diamagnetic_mo, madness::Znemo::potentials::J_mo, madness::Znemo::potentials::K_mo, madness::Znemo::potentials::lz_commutator, madness::Znemo::potentials::lz_mo, make_bra(), madness::matrix_inner(), madness::mo, madness::Znemo::potentials::spin_zeeman_mo, madness::truncate(), madness::Znemo::potentials::vnuc_mo, madness::NemoBase::world, and madness::Znemo::potentials::zeeman_R_comm.

Referenced by iterate().

◆ custom_guess()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::custom_guess ( ) const

References madness::FunctionFactory< T, NDIM >::functor(), madness::g, madness::Molecule::get_atoms(), get_calc_param(), guess(), madness::inner(), MADNESS_ASSERT, molecule(), norm(), param, madness::print(), madness::MolecularOrbitals< T, NDIM >::set_mos(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ do_step_restriction()

void madness::Znemo::do_step_restriction	(	const std::vector< complex_function_3d > &	mo,
		std::vector< complex_function_3d > &	mo_new ) const

References get_calc_param(), madness::CalculationParameters::maxrotn(), madness::mo, madness::norm2s(), print_info, PROFILE_MEMBER_FUNC, madness::sub(), and madness::NemoBase::world.

Referenced by iterate().

◆ get_calc_param()

const CalculationParameters & madness::Znemo::get_calc_param ( ) const

inline

◆ get_initial_orbitals()

void madness::Znemo::get_initial_orbitals ( )

get initial orbitals from guesses

References aeps, amo, beps, bmo, custom_guess(), get_calc_param(), madness::FunctionDefaults< NDIM >::get_thresh(), hcore_guess(), MADNESS_EXCEPTION, madness::CalculationParameters::nalpha(), madness::CalculationParameters::nbeta(), orthonormalize(), param, madness::print(), read_explicit_guess_functions(), read_real_guess(), read_reference(), read_restartaodata(), madness::set_thresh(), and madness::NemoBase::world.

Referenced by value().

◆ gradient() [1/2]

Tensor< double > madness::Znemo::gradient ( )

inline

References gradient(), and mol.

Referenced by gradient().

◆ gradient() [2/2]

Tensor< double > madness::Znemo::gradient ( const Tensor< double > & x )

overridevirtual

Should return the derivative of the function.

Reimplemented from madness::OptimizationTargetInterface.

References amo, bmo, madness::NemoBase::compute_gradient(), compute_nemo_density(), madness::grad(), MADNESS_ASSERT, mol, param, madness::print(), madness::NemoBase::world, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

◆ have_beta()

bool madness::Znemo::have_beta ( ) const

inline

are there explicit beta orbitals

References get_calc_param().

Referenced by analyze(), compute_nemo_density(), compute_nemo_spin_density(), hcore_guess(), iterate(), read_real_guess(), and read_restartaodata().

◆ hcore_guess()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::hcore_guess ( ) const

hcore guess including the magnetic field

References madness::_(), amo, aobasis, B, bmo, c, madness::conj(), madness::conj_transpose(), madness::convert(), diafac, e(), madness::f, madness::FunctionFactory< T, NDIM >::functor(), get_calc_param(), have_beta(), madness::matrix_inner(), mol, madness::NemoBase::ncf, normalize(), param, potential(), potentialmanager, madness::print(), madness::SCF::project_ao_basis_only(), madness::sygvp(), madness::transform(), madness::truncate(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ help()

void madness::Znemo::help ( )

inlinestatic

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

Referenced by main().

◆ invalidate_factors_and_potentials()

void madness::Znemo::invalidate_factors_and_potentials ( )

overridevirtual

Reimplemented from madness::NemoBase.

References diafac, madness::NemoBase::invalidate_factors_and_potentials(), and potentialmanager.

Referenced by value().

◆ iterate()

void madness::Znemo::iterate ( )

Referenced by value().

◆ make_bra()

std::vector< complex_function_3d > madness::Znemo::make_bra ( const std::vector< complex_function_3d > & mo ) const

References diafac, madness::NemoBase::R_square, and madness::truncate().

Referenced by compute_energy(), compute_potentials(), compute_residuals(), compute_vmat(), and iterate().

◆ molecule() [1/2]

const Molecule & madness::Znemo::molecule ( ) const

inline

References mol.

◆ molecule() [2/2]

Molecule & madness::Znemo::molecule ( )

inlineoverridevirtual

return the molecule of the target

Reimplemented from madness::MolecularOptimizationTargetInterface.

References mol.

Referenced by analyze(), custom_guess(), read_complex_guess(), read_real_guess(), and recompute_factors_and_potentials().

◆ name()

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

inlineoverridevirtual

Implements madness::QCPropertyInterface.

Referenced by read_reference(), and save_orbitals().

◆ need_recompute_factors_and_potentials()

bool madness::Znemo::need_recompute_factors_and_potentials ( const double thresh ) const

overridevirtual

Reimplemented from madness::NemoBase.

References diafac, madness::FunctionDefaults< NDIM >::thresh, madness::NemoBase::need_recompute_factors_and_potentials(), and potentialmanager.

Referenced by analyze(), and value().

◆ normalize()

std::vector< complex_function_3d > madness::Znemo::normalize ( const std::vector< complex_function_3d > & mo ) const

References madness::copy(), diafac, madness::mo, madness::NemoBase::normalize(), madness::NemoBase::R, and madness::NemoBase::world.

Referenced by hcore_guess().

◆ orthonormalize()

std::vector< complex_function_3d > madness::Znemo::orthonormalize ( const std::vector< complex_function_3d > & mo ) const

References madness::copy(), diafac, madness::mo, madness::NemoBase::orthonormalize(), madness::NemoBase::R, and madness::NemoBase::world.

Referenced by get_initial_orbitals(), and iterate().

◆ output_calc_info_schema()

void madness::Znemo::output_calc_info_schema ( const double & energy ) const

References aeps, B, beps, energy, and get_calc_param().

Referenced by value().

◆ print_parameters()

void madness::Znemo::print_parameters ( )

inlinestatic

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

Referenced by main().

◆ read_complex_guess()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::read_complex_guess ( ) const

read the guess orbitals from a previous nemo or moldft calculation

References get_calc_param(), molecule(), madness::print(), madness::MolecularOrbitals< T, NDIM >::read_restartdata(), and madness::NemoBase::world.

◆ read_explicit_guess_functions()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::read_explicit_guess_functions ( ) const

read a list of functions for the guess

References madness::filename, get_calc_param(), madness::load(), MADNESS_EXCEPTION, madness::mo, madness::CalculationParameters::nalpha(), madness::CalculationParameters::nbeta(), param, madness::print(), madness::MolecularOrbitals< T, NDIM >::set_mos(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ read_real_guess()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::read_real_guess ( ) const

read the guess orbitals from a previous nemo or moldft calculation

References amo, B, bmo, madness::convert(), diafac, get_calc_param(), madness::FunctionDefaults< NDIM >::get_k(), have_beta(), k1, k2, MADNESS_CHECK_THROW, molecule(), madness::NemoBase::ncf, madness::CalculationParameters::nmo_beta(), param, madness::print(), madness::MolecularOrbitals< T, NDIM >::read_restartdata(), madness::truncate(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ read_reference()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::read_reference ( ) const

read orbitals from a znemo calculation

read a list of functions for the guess

References a, aeps, beps, name(), madness::print(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ read_restartaodata()

std::pair< MolecularOrbitals< double_complex, 3 >, MolecularOrbitals< double_complex, 3 > > madness::Znemo::read_restartaodata ( ) const

read guess as projection of the orbitals onto an AO basis set (for geometry optimization)

read a list of functions for the guess

References get_calc_param(), have_beta(), mol, madness::print(), madness::MolecularOrbitals< T, NDIM >::read_restartaodata(), and madness::NemoBase::world.

Referenced by get_initial_orbitals().

◆ recompute_factors_and_potentials()

void madness::Znemo::recompute_factors_and_potentials ( const double thresh )

adapt the thresholds consistently to a common value

References madness::NemoBase::construct_nuclear_correlation_factor(), madness::CoulombOperatorPtr(), coulop, diafac, madness::FunctionDefaults< NDIM >::thresh, madness::FunctionFactory< T, NDIM >::functor(), get_calc_param(), lo, MADNESS_EXCEPTION, mol, molecule(), madness::NemoBase::ncf, nemo_param, madness::NuclearCorrelationFactor::None, param, potentialmanager, madness::print(), sbox, and madness::NemoBase::world.

Referenced by analyze(), test_landau_wave_function(), and value().

◆ rotate_subspace()

template<typename solverT>

void madness::Znemo::rotate_subspace	(	const Tensor< double_complex > &	U,
		solverT &	solver ) const

inline

rotate the KAIN subspace (cf. SCF.cc)

References madness::FunctionDefaults< NDIM >::get_thresh(), madness::transform(), v, and madness::NemoBase::world.

Referenced by canonicalize().

◆ save_orbitals() [1/2]

void madness::Znemo::save_orbitals ( ) const

inline

References a, aeps, amo, aobasis, beps, bmo, mol, name(), madness::print(), madness::MolecularOrbitals< T, NDIM >::save_restartaodata(), madness::MolecularOrbitals< T, NDIM >::update_mos_and_eps(), and madness::NemoBase::world.

Referenced by analyze(), iterate(), and value().

◆ save_orbitals() [2/2]

void madness::Znemo::save_orbitals ( std::string suffix ) const

References madness::abs(), amo, bmo, diafac, madness::imag(), madness::real(), madness::save(), and madness::stringify().

◆ selftest()

bool madness::Znemo::selftest ( )

inlineoverridevirtual

Implements madness::QCPropertyInterface.

◆ test()

bool madness::Znemo::test ( ) const

References diafac, madness::print(), and test_U_potentials().

◆ test_compute_current_density()

void madness::Znemo::test_compute_current_density ( ) const

References amo, B, compute_current_density(), madness::FunctionFactory< T, NDIM >::functor(), madness::inner(), norm(), madness::Function< T, NDIM >::norm2(), madness::print(), madness::save(), madness::Function< T, NDIM >::scale(), and madness::NemoBase::world.

◆ test_landau_wave_function()

void madness::Znemo::test_landau_wave_function ( )

References B, diafac, madness::f, madness::FunctionFactory< T, NDIM >::functor(), get_calc_param(), madness::inner(), m, MADNESS_EXCEPTION, param, madness::print(), recompute_factors_and_potentials(), and madness::NemoBase::world.

◆ test_U_potentials()

bool madness::Znemo::test_U_potentials ( ) const

test the identity <F| f (T + Vdia ) f |F> = <F|f^2 (T + Udia) |F>

References std::abs(), diafac, madness::test_output::end(), madness::error(), madness::FunctionDefaults< NDIM >::thresh, madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::test_output::logger, and madness::NemoBase::world.

Referenced by test().

◆ value() [1/2]

double madness::Znemo::value ( )

inline

compute the molecular energy

References mol, and value().

Referenced by value().

◆ value() [2/2]

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

overridevirtual

compute the molecular energy

Implements madness::OptimizationTargetInterface.

References analyze(), energy, get_calc_param(), get_initial_orbitals(), invalidate_factors_and_potentials(), iterate(), mol, need_recompute_factors_and_potentials(), output_calc_info_schema(), recompute_factors_and_potentials(), madness::DispersionCorrection::reject(), madness::Tensor< T >::reshape(), and save_orbitals().

◆ Zcis

friend class Zcis

friend

References Zcis.

Referenced by Zcis.

Member Data Documentation

◆ aeps

Tensor<double> madness::Znemo::aeps

protected

the orbital energies

Referenced by analyze(), get_initial_orbitals(), iterate(), output_calc_info_schema(), read_reference(), and save_orbitals().

◆ amo

std::vector<complex_function_3d> madness::Znemo::amo

the molecular orbitals – alpha

Referenced by analyze(), canonicalize(), compute_density(), compute_energy(), compute_kinetic_momentum(), compute_linear_moment(), compute_magnetic_potential_expectation(), compute_nemo_density(), compute_nemo_spin_density(), compute_spin_density(), compute_standard_gauge_shift(), get_initial_orbitals(), gradient(), hcore_guess(), iterate(), read_real_guess(), save_orbitals(), save_orbitals(), and test_compute_current_density().

◆ aobasis

AtomicBasisSet madness::Znemo::aobasis

protected

Referenced by Znemo(), analyze(), hcore_guess(), and save_orbitals().

◆ B

coord_3d madness::Znemo::B

protected

the magnetic field B=rot(A)

Referenced by madness::Znemo::landau_wave_function::landau_wave_function(), Znemo(), analyze(), compute_current_density(), compute_potentials(), compute_standard_gauge_shift(), hcore_guess(), output_calc_info_schema(), read_real_guess(), test_compute_current_density(), and test_landau_wave_function().

◆ beps

Tensor<double> madness::Znemo::beps

protected

Referenced by analyze(), get_initial_orbitals(), iterate(), output_calc_info_schema(), read_reference(), and save_orbitals().

◆ bmo

std::vector<complex_function_3d> madness::Znemo::bmo

Referenced by analyze(), compute_density(), compute_energy(), compute_kinetic_momentum(), compute_linear_moment(), compute_magnetic_potential_expectation(), compute_nemo_density(), compute_nemo_spin_density(), compute_spin_density(), compute_standard_gauge_shift(), get_initial_orbitals(), gradient(), hcore_guess(), iterate(), read_real_guess(), save_orbitals(), and save_orbitals().

◆ calc_param

CalculationParameters madness::Znemo::calc_param

protected

Referenced by Znemo(), and get_calc_param().

◆ coulop

std::shared_ptr<real_convolution_3d> madness::Znemo::coulop

protected

Referenced by Znemo(), and recompute_factors_and_potentials().

◆ diafac

std::shared_ptr<Diamagnetic_potential_factor> madness::Znemo::diafac

protected

Referenced by compute_density(), compute_energy(), compute_potentials(), compute_spin_density(), hcore_guess(), invalidate_factors_and_potentials(), make_bra(), need_recompute_factors_and_potentials(), normalize(), orthonormalize(), read_real_guess(), recompute_factors_and_potentials(), save_orbitals(), test(), test_landau_wave_function(), and test_U_potentials().

◆ mol

Molecule madness::Znemo::mol

protected

Referenced by Znemo(), analyze(), compute_energy(), gradient(), gradient(), hcore_guess(), molecule(), molecule(), read_restartaodata(), recompute_factors_and_potentials(), save_orbitals(), value(), and value().

◆ nemo_param

Nemo::NemoCalculationParameters madness::Znemo::nemo_param

protected

standard calculation parameters

Referenced by recompute_factors_and_potentials().

◆ param

Nemo_complex_Parameters madness::Znemo::param

protected

Referenced by Znemo(), compute_standard_gauge_shift(), custom_guess(), get_initial_orbitals(), gradient(), hcore_guess(), iterate(), print_parameters(), read_explicit_guess_functions(), read_real_guess(), recompute_factors_and_potentials(), and test_landau_wave_function().

◆ potentialmanager

std::shared_ptr<PotentialManager> madness::Znemo::potentialmanager

protected

nuclear potential

Referenced by hcore_guess(), invalidate_factors_and_potentials(), need_recompute_factors_and_potentials(), and recompute_factors_and_potentials().

◆ print_info

printleveler madness::Znemo::print_info =printleveler(2)

protected

Referenced by Znemo(), compute_energy(), compute_potentials(), compute_residuals(), do_step_restriction(), and iterate().

◆ rvec

std::vector<real_function_3d> madness::Znemo::rvec

protected

the linear moments r={x,y,z}

Referenced by Znemo(), and compute_potentials().

◆ sbox

real_function_3d madness::Znemo::sbox

protected

the spherical damping box

Referenced by iterate(), and recompute_factors_and_potentials().

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

Classes

Public Member Functions

Static Public Member Functions

Public Attributes

Protected Attributes

Friends

Constructor & Destructor Documentation

◆ Znemo()

Member Function Documentation

◆ analyze()

◆ canonicalize()

◆ compute_current_density()

◆ compute_density()

◆ compute_energy()

◆ compute_kinetic_momentum()

◆ compute_linear_moment()

◆ compute_magnetic_potential_expectation()

◆ compute_magnetic_vector_potential()

◆ compute_nemo_density()

◆ compute_nemo_spin_density()

◆ compute_potentials()

◆ compute_residuals()

◆ compute_spin_density()

◆ compute_standard_gauge_shift()

◆ compute_vmat()

◆ custom_guess()

◆ do_step_restriction()

◆ get_calc_param()

◆ get_initial_orbitals()

◆ gradient() [1/2]

◆ gradient() [2/2]

◆ have_beta()

◆ hcore_guess()

◆ help()

◆ invalidate_factors_and_potentials()

◆ iterate()

◆ make_bra()

◆ molecule() [1/2]

◆ molecule() [2/2]

◆ name()

◆ need_recompute_factors_and_potentials()

◆ normalize()

◆ orthonormalize()

◆ output_calc_info_schema()

◆ print_parameters()

◆ read_complex_guess()

◆ read_explicit_guess_functions()

◆ read_real_guess()

◆ read_reference()

◆ read_restartaodata()

◆ recompute_factors_and_potentials()

◆ rotate_subspace()

◆ save_orbitals() [1/2]

◆ save_orbitals() [2/2]

◆ selftest()

◆ test()

◆ test_compute_current_density()

◆ test_landau_wave_function()

◆ test_U_potentials()

◆ value() [1/2]

◆ value() [2/2]

Friends And Related Symbol Documentation

◆ Zcis

Member Data Documentation

◆ aeps

◆ amo

◆ aobasis

◆ B

◆ beps

◆ bmo

◆ calc_param

◆ coulop

◆ diafac

◆ mol

◆ nemo_param

◆ param

◆ potentialmanager

◆ print_info

◆ rvec

◆ sbox