#include <oep.h>

Inheritance diagram for madness::OEP:

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Collaboration diagram for madness::OEP:

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Public Member Functions
	OEP (World &world, const commandlineparser &parser)

void	analyze ()

double	compute_and_print_final_energies (const std::string model, const real_function_3d &Voep, const vecfuncT &KS_nemo, const tensorT &KS_Fock, const vecfuncT &HF_nemo, const tensorT &HF_Fock) const

void	compute_coulomb_potential (const vecfuncT &nemo, vecfuncT &Jnemo) const
	compute Coulomb potential More...

real_function_3d	compute_dcep_correction (const real_function_3d &dcep_numerator_HF, const vecfuncT &nemoHF, const vecfuncT &nemoKS) const
	compute correction of the given model More...

double	compute_delta_rho (const real_function_3d rho_HF, const real_function_3d rho_KS) const
	compute Delta rho as an indicator for the result's quality More...

real_function_3d	compute_density (const vecfuncT &nemo) const
	compute density from orbitals with ragularization (Bischoff, 2014_1, equation (19)) More...

double	compute_E_first (const vecfuncT phi, const vecfuncT Jphi, const vecfuncT Kphi, const real_function_3d Vx) const
	compute E^(1) = 1/2\sum_ij <ij\|\|ij> - \sum_i <i\|J + Vx\|i> = \sum_i <i\|- 0.5J - 0.5*K - Vx\|i> More...

double	compute_E_zeroth (const tensorT eigvals) const
	cumpute E^(0) = \sum_i \epsilon_i^KS More...

std::vector< double >	compute_energy (const vecfuncT &nemo, const double E_X) const

real_function_3d	compute_energy_weighted_density_local (const vecfuncT &nemo, const tensorT &fock) const
	return without the NCF and factor 2 for closed shell ! More...

double	compute_exchange_energy_conv (const vecfuncT phi, const vecfuncT Kphi) const
	compute exchange energy using the expectation value of the exchange operator More...

double	compute_exchange_energy_vir (const vecfuncT &nemo, const real_function_3d Vx) const
	compute Evir using Levy-Perdew virial relation (Kohut_2014, (43) or Ospadov_2017, (25)) More...

void	compute_exchange_potential (const vecfuncT &nemo, vecfuncT &Knemo) const
	compute exchange potential (needed for Econv) More...

Tensor< double >	compute_fock_diagonal_elements (const Tensor< double > &KS_eigvals, const vecfuncT &phi, const vecfuncT &Kphi, const real_function_3d &Vx) const
	compute diagonal elements of Fock matrix More...

real_function_3d	compute_mrks_correction (const real_function_3d &mrks_numerator_HF, const vecfuncT &nemoHF, const vecfuncT &nemoKS) const
	compute correction of the given model More...

void	compute_nemo_potentials (const vecfuncT &nemo, vecfuncT &Jnemo, vecfuncT &Unemo) const
	compute all potentials from given nemos except kinetic energy More...

real_function_3d	compute_ocep_correction (const real_function_3d &ocep_numerator_HF, const vecfuncT &nemoHF, const vecfuncT &nemoKS, const tensorT &fockHF, const tensorT &fockKS) const
	compute correction of the given model More...

real_function_3d	compute_Pauli_kinetic_density (const vecfuncT &nemo) const
	compute the Pauli kinetic energy density divided by the density tau_P/rho with equation (16) from Ospadov, 2017 More...

real_function_3d	compute_slater_potential (const vecfuncT &nemo) const
	compute Slater potential (Kohut, 2014, equation (15)) More...

real_function_3d	compute_total_kinetic_density (const vecfuncT &nemo) const
	compute the total kinetic energy density of equation (6) from Kohut More...

real_function_3d	get_final_potential () const

std::shared_ptr< Nemo >	get_reference () const

double	iterate (const std::string model, const vecfuncT &HF_nemo, const tensorT &HF_eigvals, vecfuncT &KS_nemo, tensorT &KS_Fock, real_function_3d &Voep, const real_function_3d Vs) const

void	load_restartdata (Tensor< double > &fock)

virtual std::shared_ptr< Fock< double, 3 > >	make_fock_operator () const
	the OEP Fock operator is the HF Fock operator without exchange but with the OEP More...

std::string	name () const

bool	need_dcep_correction (const std::string &model) const

bool	need_mrks_correction (const std::string &model) const

bool	need_ocep_correction (const std::string &model) const

void	output_calc_info_schema (const double &energy) const
	update the json file with calculation input and output More...

void	print_orbens (const tensorT orbens) const
	print orbital energies in reverse order with optional shift More...

void	print_parameters (std::vector< std::string > what) const

std::tuple< Tensor< double >, vecfuncT >	recompute_HF (const vecfuncT &HF_nemo) const

void	save_restartdata (const Tensor< double > &fock) const

bool	selftest ()
	The following function tests all essential parts of the OEP program qualitatively and some also quantitatively. More...

void	set_reference (const std::shared_ptr< Nemo > reference1)

double	solve (const vecfuncT &HF_nemo)

virtual double	value ()

virtual double	value (const Tensor< double > &x)
	Should return the value of the objective function. More...

Public Member Functions inherited from madness::Nemo
	Nemo (World &world, const commandlineparser &parser)
	ctor More...

std::vector< vecfuncT >	compute_all_cphf ()
	solve the CPHF equation for all displacements More...

vecfuncT	compute_cphf_parallel_term (const size_t iatom, const int iaxis) const

tensorT	compute_fock_matrix (const vecfuncT &nemo, const tensorT &occ) const
	compute the Fock matrix from scratch More...

Tensor< double >	compute_IR_intensities (const Tensor< double > &normalmodes, const vecfuncT &dens_pt) const
	compute the IR intensities in the double harmonic approximation More...

bool	do_ac () const

bool	do_pcm () const

bool	do_symmetry () const

AC< 3 >	get_ac () const

std::shared_ptr< SCF >	get_calc () const

const NemoCalculationParameters &	get_param () const

PCM	get_pcm () const

projector_irrep	get_symmetry_projector () const
	return the symmetry_projector More...

Tensor< double >	gradient (const Tensor< double > &x)
	compute the nuclear gradients More...

Tensor< double >	hessian (const Tensor< double > &x)
	returns the molecular hessian matrix at structure x More...

bool	is_dft () const

real_function_3d	kinetic_energy_potential (const vecfuncT &nemo) const

real_function_3d	make_ddensity (const real_function_3d &rhonemo, const int axis) const
	make the derivative of the density More...

real_function_3d	make_density (const Tensor< double > &occ, const vecfuncT &nemo) const
	make the density (alpha or beta) More...

real_function_3d	make_density (const tensorT &occ, const vecfuncT &bra, const vecfuncT &ket, const bool refine=false) const
	make the density using different bra and ket vectors More...

real_function_3d	make_laplacian_density (const real_function_3d &rhonemo) const
	the Laplacian of the density More...

real_function_3d	make_sigma (const real_function_3d &rho1, const real_function_3d &rho2) const
	compute the reduced densities sigma (gamma) for GGA functionals More...

Molecule &	molecule ()
	return a reference to the molecule More...

Molecule &	molecule () const
	return a reference to the molecule More...

bool	provides_gradient () const
	Override this to return true if the derivative is implemented. More...

Tensor< double >	purify_hessian (const Tensor< double > &hessian) const
	purify and symmetrize the hessian More...

vecfuncT	solve_cphf (const size_t iatom, const int iaxis, const Tensor< double > fock, const vecfuncT &guess, const vecfuncT &rhsconst, const Tensor< double > incomplete_hessian, const vecfuncT &parallel, const SCFProtocol &p, const std::string &xc_data) const
	solve the CPHF equations for the nuclear displacements More...

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 More...

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 More...

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 More...

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 More...

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) More...

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 More...

virtual void	invalidate_factors_and_potentials ()

virtual bool	need_recompute_factors_and_potentials (const double thresh) 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 More...

Public Member Functions inherited from madness::OptimizationTargetInterface
virtual	~OptimizationTargetInterface ()

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. More...

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. More...

Static Public Member Functions
static void	help ()

static void	print_parameters ()

Static Public Member Functions inherited from madness::Nemo
static void	help ()

static void	print_parameters ()

static void	smoothen (real_function_3d &f)
	smooth a function by projecting it onto k-1 and then average with k More...

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 More...

template<typename T >
static Tensor< T >	Q2 (const Tensor< T > &s)

Private Attributes
OEP_Parameters	oep_param
	parameters for this OEP calculation More...

std::shared_ptr< Nemo >	reference
	the wave function reference that determines the local potential More...

real_function_3d	Vfinal
	the final local potential More...

Additional Inherited Members
Public Attributes inherited from madness::Nemo
NemoCalculationParameters	param

Public Attributes inherited from madness::NemoBase
std::shared_ptr< NuclearCorrelationFactor >	ncf
	the nuclear correlation factor More...

real_function_3d	R
	the nuclear correlation factor More...

real_function_3d	R_square
	the square of the nuclear correlation factor More...

World &	world

Protected Member Functions inherited from madness::Nemo
std::vector< double >	compute_energy_regularized (const vecfuncT &nemo, const vecfuncT &Jnemo, const vecfuncT &Knemo, const vecfuncT &Unemo) const
	given nemos, compute the HF energy using the regularized expressions for T and V More...

void	compute_nemo_potentials (const vecfuncT &nemo, vecfuncT &Jnemo, vecfuncT &Knemo, vecfuncT &xcnemo, vecfuncT &pcmnemo, vecfuncT &Unemo) const
	compute the reconstructed orbitals, and all potentials applied on nemo More...

real_function_3d	get_coulomb_potential (const vecfuncT &psi) const
	return the Coulomb potential More...

template<typename T , size_t NDIM>
void	load_function (std::vector< Function< T, NDIM > > &f, const std::string name) const
	load a function More...

vecfuncT	localize (const vecfuncT &nemo, const double dconv, const bool randomize) const
	localize the nemo orbitals More...

vecfuncT	make_cphf_constant_term (const size_t iatom, const int iaxis, const vecfuncT &R2nemo, const real_function_3d &rhonemo) const
	compute the constant term for the CPHF equations More...

Tensor< double >	make_incomplete_hessian () const
	compute the incomplete hessian More...

Tensor< double >	make_incomplete_hessian_response_part (const std::vector< vecfuncT > &xi) const
	compute the complementary incomplete hessian More...

void	make_plots (const real_function_3d &f, const std::string &name="function") const

template<typename solverT >
void	rotate_subspace (World &world, const tensorT &U, solverT &solver, int lo, int nfunc) const
	rotate the KAIN subspace (cf. SCF.cc) More...

template<typename T , size_t NDIM>
void	save_function (const std::vector< Function< T, NDIM > > &f, const std::string name) const
	save a function More...

void	set_protocol (const double thresh)
	adapt the thresholds consistently to a common value More...

double	solve (const SCFProtocol &proto)
	solve the HF equations More...

double	trantol () const
	return the threshold for vanishing elements in orbital rotations More...

Protected Attributes inherited from madness::Nemo
AC< 3 >	ac
	asymptotic correction for DFT More...

std::shared_ptr< SCF >	calc

std::shared_ptr< real_convolution_3d >	poisson
	a poisson solver More...

projector_irrep	symmetry_projector

Constructor & Destructor Documentation

◆ OEP()

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

inline

References madness::Nemo::calc, madness::QCCalculationParametersBase::get(), oep_param, madness::Nemo::param, reference, madness::QCCalculationParametersBase::set_derived_value(), madness::OEP_Parameters::set_derived_values(), set_reference(), and madness::NemoBase::world.

Member Function Documentation

◆ analyze()

void madness::OEP::analyze ( )

References madness::Nemo::calc, compute_slater_potential(), madness::CalculationParameters::econv(), load_restartdata(), madness::Nemo::param, reference, madness::save(), madness::Nemo::set_protocol(), madness::stringify(), Vfinal, and madness::NemoBase::world.

◆ compute_and_print_final_energies()

double madness::OEP::compute_and_print_final_energies	(	const std::string	model,
		const real_function_3d &	Voep,
		const vecfuncT &	KS_nemo,
		const tensorT &	KS_Fock,
		const vecfuncT &	HF_nemo,
		const tensorT &	HF_Fock
	)		const

◆ compute_coulomb_potential()

void madness::OEP::compute_coulomb_potential	(	const vecfuncT &	nemo,
		vecfuncT &	Jnemo
	)		const

inline

compute Coulomb potential

References compute_density(), madness::Coulomb< T, NDIM >::compute_potential(), madness::QCPropertyInterface::density(), madness::Coulomb< T, NDIM >::potential(), madness::truncate(), and madness::NemoBase::world.

Referenced by compute_and_print_final_energies(), compute_nemo_potentials(), and selftest().

◆ compute_dcep_correction()

real_function_3d madness::OEP::compute_dcep_correction	(	const real_function_3d &	dcep_numerator_HF,
		const vecfuncT &	nemoHF,
		const vecfuncT &	nemoKS
	)		const

inline

compute correction of the given model

References compute_total_kinetic_density(), madness::OEP_Parameters::dens_thresh_hi(), madness::OEP_Parameters::dens_thresh_inv(), madness::OEP_Parameters::dens_thresh_lo(), madness::dot(), madness::multi_to_multi_op_values(), oep_param, op(), madness::refine_to_common_level(), and madness::NemoBase::world.

Referenced by iterate(), and selftest().

◆ compute_delta_rho()

double madness::OEP::compute_delta_rho	(	const real_function_3d	rho_HF,
		const real_function_3d	rho_KS
	)		const

inline

compute Delta rho as an indicator for the result's quality

References madness::abs(), and madness::Function< T, NDIM >::trace().

Referenced by compute_and_print_final_energies(), and selftest().

◆ compute_density()

real_function_3d madness::OEP::compute_density ( const vecfuncT & nemo ) const

inline

compute density from orbitals with ragularization (Bischoff, 2014_1, equation (19))

References madness::QCPropertyInterface::density(), madness::dot(), madness::NemoBase::R_square, and madness::NemoBase::world.

Referenced by compute_and_print_final_energies(), compute_coulomb_potential(), compute_energy(), and selftest().

◆ compute_E_first()

double madness::OEP::compute_E_first	(	const vecfuncT	phi,
		const vecfuncT	Jphi,
		const vecfuncT	Kphi,
		const real_function_3d	Vx
	)		const

inline

compute E^(1) = 1/2*\sum_ij <ij||ij> - \sum_i <i|J + Vx|i> = \sum_i <i|- 0.5*J - 0.5*K - Vx|i>

References madness::Nemo::calc, madness::inner(), and madness::NemoBase::world.

Referenced by compute_and_print_final_energies().

◆ compute_E_zeroth()

double madness::OEP::compute_E_zeroth ( const tensorT eigvals ) const

inline

cumpute E^(0) = \sum_i \epsilon_i^KS

References madness::BaseTensor::size().

Referenced by compute_and_print_final_energies().

◆ compute_energy()

std::vector<double> madness::OEP::compute_energy	(	const vecfuncT &	nemo,
		const double	E_X
	)		const

inline

compute all energy contributions except exchange and sum up for total energy the exchange energy must be computed priorly with the compute_exchange_energy_... methods

References madness::Nemo::calc, compute_density(), madness::NemoBase::compute_kinetic_energy(), madness::Coulomb< T, NDIM >::compute_potential(), madness::QCPropertyInterface::density(), energy, madness::inner(), madness::World::rank(), and madness::NemoBase::world.

Referenced by compute_and_print_final_energies(), iterate(), and selftest().

◆ compute_energy_weighted_density_local()

real_function_3d madness::OEP::compute_energy_weighted_density_local	(	const vecfuncT &	nemo,
		const tensorT &	fock
	)		const

inline

return without the NCF and factor 2 for closed shell !

follow Eq. (4) of Ryabinkin2014

References madness::dot(), madness::transform(), and madness::NemoBase::world.

Referenced by compute_ocep_correction(), iterate(), and selftest().

◆ compute_exchange_energy_conv()

double madness::OEP::compute_exchange_energy_conv	(	const vecfuncT	phi,
		const vecfuncT	Kphi
	)		const

inline

compute exchange energy using the expectation value of the exchange operator

References madness::inner(), and madness::NemoBase::world.

Referenced by compute_and_print_final_energies(), and selftest().

◆ compute_exchange_energy_vir()

double madness::OEP::compute_exchange_energy_vir	(	const vecfuncT &	nemo,
		const real_function_3d	Vx
	)		const

inline

compute Evir using Levy-Perdew virial relation (Kohut_2014, (43) or Ospadov_2017, (25))

References madness::dot(), madness::grad(), madness::inner(), madness::NemoBase::R_square, and madness::NemoBase::world.

Referenced by compute_and_print_final_energies(), iterate(), and selftest().

◆ compute_exchange_potential()

void madness::OEP::compute_exchange_potential	(	const vecfuncT &	nemo,
		vecfuncT &	Knemo
	)		const

inline

compute exchange potential (needed for Econv)

References madness::Nemo::get_calc(), K(), madness::CalculationParameters::lo(), madness::Nemo::param, madness::NemoBase::R_square, madness::Exchange< T, NDIM >::set_bra_and_ket(), madness::truncate(), and madness::NemoBase::world.

Referenced by compute_and_print_final_energies(), and selftest().

◆ compute_fock_diagonal_elements()

Tensor<double> madness::OEP::compute_fock_diagonal_elements	(	const Tensor< double > &	KS_eigvals,
		const vecfuncT &	phi,
		const vecfuncT &	Kphi,
		const real_function_3d &	Vx
	)		const

inline

compute diagonal elements of Fock matrix

References madness::inner(), and madness::NemoBase::world.

Referenced by compute_and_print_final_energies().

◆ compute_mrks_correction()

real_function_3d madness::OEP::compute_mrks_correction	(	const real_function_3d &	mrks_numerator_HF,
		const vecfuncT &	nemoHF,
		const vecfuncT &	nemoKS
	)		const

inline

compute correction of the given model

References compute_Pauli_kinetic_density(), madness::OEP_Parameters::dens_thresh_hi(), madness::OEP_Parameters::dens_thresh_inv(), madness::OEP_Parameters::dens_thresh_lo(), madness::dot(), madness::multi_to_multi_op_values(), oep_param, op(), madness::refine_to_common_level(), madness::square(), and madness::NemoBase::world.

Referenced by iterate(), and selftest().

◆ compute_nemo_potentials()

void madness::OEP::compute_nemo_potentials	(	const vecfuncT &	nemo,
		vecfuncT &	Jnemo,
		vecfuncT &	Unemo
	)		const

inline

compute all potentials from given nemos except kinetic energy

References compute_coulomb_potential(), and madness::NemoBase::world.

Referenced by iterate().

◆ compute_ocep_correction()

real_function_3d madness::OEP::compute_ocep_correction	(	const real_function_3d &	ocep_numerator_HF,
		const vecfuncT &	nemoHF,
		const vecfuncT &	nemoKS,
		const tensorT &	fockHF,
		const tensorT &	fockKS
	)		const

inline

compute correction of the given model

shift of the diagonal elements of the fock matrix results in a global shift of the potential

$\frac{\bar \epsilon}{\rho} = \frac{1}{\rho}\sum_{ij}\phi_i(F_ij+\delta_ij s)\phi_j = \frac{1}{\rho} ( \sum_{ij}\phi_i F_ij \phi_j + s\sum_i\phi_i\phi_i ) = s + \frac{1}{\rho} \sum_{ij}\phi_i F_ij \phi_j$

References compute_energy_weighted_density_local(), madness::copy(), madness::OEP_Parameters::dens_thresh_hi(), madness::OEP_Parameters::dens_thresh_inv(), madness::OEP_Parameters::dens_thresh_lo(), madness::BaseTensor::dim(), madness::dot(), madness::multi_to_multi_op_values(), madness::Tensor< T >::normf(), oep_param, op(), madness::refine_to_common_level(), madness::syev(), and madness::NemoBase::world.

Referenced by iterate(), and selftest().

◆ compute_Pauli_kinetic_density()

real_function_3d madness::OEP::compute_Pauli_kinetic_density ( const vecfuncT & nemo ) const

inline

compute the Pauli kinetic energy density divided by the density tau_P/rho with equation (16) from Ospadov, 2017

References madness::copy(), madness::CalculationParameters::dft_deriv(), madness::dot(), madness::grad(), madness::grad_bspline_one(), madness::Nemo::param, madness::refine(), madness::sum(), and madness::NemoBase::world.

Referenced by compute_mrks_correction(), iterate(), and selftest().

◆ compute_slater_potential()

real_function_3d madness::OEP::compute_slater_potential ( const vecfuncT & nemo ) const

inline

◆ compute_total_kinetic_density()

real_function_3d madness::OEP::compute_total_kinetic_density ( const vecfuncT & nemo ) const

inline

compute the total kinetic energy density of equation (6) from Kohut

return without the NCF and factor 2 for closed shell !

References madness::apply(), madness::copy(), madness::CalculationParameters::dft_deriv(), madness::dot(), madness::Nemo::param, madness::refine(), and madness::NemoBase::world.

Referenced by compute_dcep_correction(), iterate(), and selftest().

◆ get_final_potential()

real_function_3d madness::OEP::get_final_potential ( ) const

inline

References Vfinal.

◆ get_reference()

std::shared_ptr<Nemo> madness::OEP::get_reference ( ) const

inline

References reference.

Referenced by make_fock_operator(), and recompute_HF().

◆ help()

static void madness::OEP::help ( )

inlinestatic

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

Referenced by main().

◆ iterate()

double madness::OEP::iterate	(	const std::string	model,
		const vecfuncT &	HF_nemo,
		const tensorT &	HF_eigvals,
		vecfuncT &	KS_nemo,
		tensorT &	KS_Fock,
		real_function_3d &	Voep,
		const real_function_3d	Vs
	)		const

References madness::Tensor< T >::absmax(), madness::SCF::analyze_vectors(), madness::Nemo::calc, madness::NemoBase::check_convergence(), compute_and_print_final_energies(), compute_dcep_correction(), compute_energy(), compute_energy_weighted_density_local(), compute_exchange_energy_vir(), compute_mrks_correction(), compute_nemo_potentials(), compute_ocep_correction(), compute_Pauli_kinetic_density(), compute_total_kinetic_density(), madness::copy(), madness::CalculationParameters::dconv(), madness::BaseTensor::dim(), madness::CalculationParameters::do_localize(), madness::Nemo::do_symmetry(), madness::CalculationParameters::econv(), energy, madness::Nemo::get_calc(), madness::OEP_Parameters::kain_param(), madness::BSHApply< T, NDIM >::levelshift, madness::OEP_Parameters::levelshift(), madness::BSHApply< T, NDIM >::lo, madness::Nemo::localize(), madness::matrix_inner(), madness::OEP_Parameters::maxiter(), madness::CalculationParameters::maxsub(), madness::BSHApply< T, NDIM >::metric, need_dcep_correction(), need_mrks_correction(), need_ocep_correction(), madness::norm2(), madness::NemoBase::normalize(), oep_param, madness::NemoBase::orthonormalize(), p(), madness::Nemo::param, madness::print(), madness::CalculationParameters::print_level(), madness::NemoBase::R, madness::NemoBase::R_square, madness::World::rank(), residual(), madness::Nemo::rotate_subspace(), madness::save(), madness::OEP_Parameters::save_iter_corrections(), madness::OEP_Parameters::saving_amount(), madness::projector_irrep::set_ordering(), madness::projector_irrep::set_orthonormalize_irreps(), madness::projector_irrep::set_verbosity(), madness::BaseTensor::size(), madness::World::size(), madness::stringify(), madness::Nemo::symmetry_projector, T(), madness::timer::tag(), madness::transform(), madness::truncate(), madness::wall_time(), and madness::NemoBase::world.

Referenced by solve().

◆ load_restartdata()

void madness::OEP::load_restartdata ( Tensor< double > & fock )

References madness::Nemo::calc, madness::Nemo::get_calc(), madness::MolecularOrbitals< T, NDIM >::get_eps(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_mos(), madness::MolecularOrbitals< T, NDIM >::get_occ(), p(), madness::MolecularOrbitals< T, NDIM >::pretty_print(), madness::print(), madness::World::rank(), madness::projector_irrep::set_ordering(), madness::projector_irrep::set_orthonormalize_irreps(), madness::projector_irrep::set_verbosity(), Vfinal, and madness::NemoBase::world.

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

◆ make_fock_operator()

std::shared_ptr< Fock< double, 3 > > madness::OEP::make_fock_operator ( ) const

virtual

the OEP Fock operator is the HF Fock operator without exchange but with the OEP

Reimplemented from madness::Nemo.

References madness::Fock< T, NDIM >::add_operator(), get_reference(), MADNESS_CHECK, madness::Fock< T, NDIM >::remove_operator(), Vfinal, and madness::NemoBase::world.

Referenced by madness::Fock< T, NDIM >::Fock(), and selftest().

◆ name()

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

inlinevirtual

Reimplemented from madness::Nemo.

◆ need_dcep_correction()

bool madness::OEP::need_dcep_correction ( const std::string & model ) const

inline

Referenced by iterate().

◆ need_mrks_correction()

bool madness::OEP::need_mrks_correction ( const std::string & model ) const

inline

Referenced by iterate().

◆ need_ocep_correction()

bool madness::OEP::need_ocep_correction ( const std::string & model ) const

inline

Referenced by iterate().

◆ output_calc_info_schema()

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

update the json file with calculation input and output

References madness::Nemo::calc, energy, madness::OEP_Parameters::model(), oep_param, madness::Nemo::param, and madness::CalculationParameters::prefix().

Referenced by value().

◆ print_orbens()

void madness::OEP::print_orbens ( const tensorT orbens ) const

inline

print orbital energies in reverse order with optional shift

References madness::BaseTensor::size().

Referenced by compute_and_print_final_energies().

◆ print_parameters() [1/2]

static void madness::OEP::print_parameters ( )

inlinestatic

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

Referenced by main().

◆ print_parameters() [2/2]

void madness::OEP::print_parameters ( std::vector< std::string > what ) const

inline

References MADNESS_EXCEPTION, oep_param, madness::Nemo::param, madness::QCCalculationParametersBase::print(), reference, and w().

◆ recompute_HF()

std::tuple< Tensor< double >, vecfuncT > madness::OEP::recompute_HF ( const vecfuncT & HF_nemo ) const

References madness::timer::end(), F, get_reference(), madness::NemoBase::R_square, madness::truncate(), and madness::NemoBase::world.

Referenced by selftest(), and solve().

◆ save_restartdata()

void madness::OEP::save_restartdata ( const Tensor< double > & fock ) const

References madness::Nemo::calc, madness::Nemo::get_calc(), p(), madness::Nemo::param, madness::CalculationParameters::pointgroup(), madness::print(), madness::NemoBase::R_square, madness::World::rank(), madness::MolecularOrbitals< T, NDIM >::recompute_irreps(), madness::projector_irrep::set_ordering(), madness::projector_irrep::set_orthonormalize_irreps(), madness::projector_irrep::set_verbosity(), madness::MolecularOrbitals< T, NDIM >::update_mos_and_eps(), madness::MolecularOrbitals< T, NDIM >::update_occ(), Vfinal, and madness::NemoBase::world.

Referenced by solve().

◆ selftest()

bool madness::OEP::selftest ( )

virtual

The following function tests all essential parts of the OEP program qualitatively and some also quantitatively.

Reimplemented from madness::Nemo.

References madness::Nemo::calc, compute_coulomb_potential(), compute_dcep_correction(), compute_delta_rho(), compute_density(), compute_energy(), compute_energy_weighted_density_local(), compute_exchange_energy_conv(), compute_exchange_energy_vir(), compute_exchange_potential(), madness::NemoBase::compute_kinetic_energy(), compute_mrks_correction(), compute_ocep_correction(), compute_Pauli_kinetic_density(), compute_slater_potential(), compute_total_kinetic_density(), madness::copy(), madness::CalculationParameters::econv(), madness::test_output::end(), madness::inner(), madness::load(), madness::test_output::logger, make_fock_operator(), madness::Function< T, NDIM >::norm2(), madness::norm2(), madness::Nemo::param, madness::print(), madness::NemoBase::R, recompute_HF(), reference, madness::save(), madness::Nemo::set_protocol(), slater(), solve(), and madness::NemoBase::world.

◆ set_reference()

void madness::OEP::set_reference ( const std::shared_ptr< Nemo > reference1 )

inline

References reference.

Referenced by OEP().

◆ solve()

double madness::OEP::solve ( const vecfuncT & HF_nemo1 )

Iterative energy calculation for approximate OEP with EXACT EXCHANGE functional for other functionals, slater potential must be modified HF orbitals and eigenvalues are used as the guess here note that KS_nemo is a reference and changes oep->get_calc()->amo orbitals same for orbital energies (eigenvalues) KS_eigvals which is oep->get_calc()->aeps converged if norm, total energy difference and orbital energy differences (if not OAEP) are converged

References madness::Nemo::calc, compute_slater_potential(), madness::copy(), energy, iterate(), load_restartdata(), madness::OEP_Parameters::model(), oep_param, madness::print(), recompute_HF(), madness::OEP_Parameters::restart(), madness::save(), save_restartdata(), madness::OEP_Parameters::saving_amount(), madness::syev(), Vfinal, and madness::NemoBase::world.

Referenced by selftest(), and value().

◆ value() [1/2]

virtual double madness::OEP::value ( )

inlinevirtual

Reimplemented from madness::Nemo.

References madness::Nemo::calc.

◆ value() [2/2]

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

inlinevirtual

Should return the value of the objective function.

Reimplemented from madness::Nemo.

References madness::Nemo::calc, madness::CalculationParameters::econv(), energy, load_restartdata(), madness::OEP_Parameters::no_compute(), oep_param, output_calc_info_schema(), madness::Nemo::param, reference, madness::OEP_Parameters::restart(), madness::Nemo::set_protocol(), solve(), and madness::NemoBase::world.

Member Data Documentation

◆ oep_param

OEP_Parameters madness::OEP::oep_param

private

parameters for this OEP calculation

Referenced by OEP(), compute_dcep_correction(), compute_mrks_correction(), compute_ocep_correction(), compute_slater_potential(), iterate(), output_calc_info_schema(), print_parameters(), solve(), and value().

◆ reference

std::shared_ptr<Nemo> madness::OEP::reference

private

the wave function reference that determines the local potential

Referenced by OEP(), analyze(), compute_slater_potential(), get_reference(), print_parameters(), selftest(), set_reference(), and value().

◆ Vfinal

real_function_3d madness::OEP::Vfinal

private

the final local potential

Referenced by analyze(), get_final_potential(), load_restartdata(), make_fock_operator(), save_restartdata(), and solve().

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

Public Member Functions

Static Public Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ OEP()

Member Function Documentation

◆ analyze()

◆ compute_and_print_final_energies()

◆ compute_coulomb_potential()

◆ compute_dcep_correction()

◆ compute_delta_rho()

◆ compute_density()

◆ compute_E_first()

◆ compute_E_zeroth()

◆ compute_energy()

◆ compute_energy_weighted_density_local()

◆ compute_exchange_energy_conv()

◆ compute_exchange_energy_vir()

◆ compute_exchange_potential()

◆ compute_fock_diagonal_elements()

◆ compute_mrks_correction()

◆ compute_nemo_potentials()

◆ compute_ocep_correction()

◆ compute_Pauli_kinetic_density()

◆ compute_slater_potential()

◆ compute_total_kinetic_density()

◆ get_final_potential()

◆ get_reference()

◆ help()

◆ iterate()

◆ load_restartdata()

◆ make_fock_operator()

◆ name()

◆ need_dcep_correction()

◆ need_mrks_correction()

◆ need_ocep_correction()

◆ output_calc_info_schema()

◆ print_orbens()

◆ print_parameters() [1/2]

◆ print_parameters() [2/2]

◆ recompute_HF()

◆ save_restartdata()

◆ selftest()

◆ set_reference()

◆ solve()

◆ value() [1/2]

◆ value() [2/2]

Member Data Documentation

◆ oep_param

◆ reference

◆ Vfinal