a class for computing the first order wave function and MP2 pair energies More...

#include <mp2.h>

Inheritance diagram for madness::MP2:

Collaboration diagram for madness::MP2:

[legend]

Classes
struct	Pairs
	POD holding all electron pairs with easy access. More...

struct	Parameters
	POD for MP2 keywords. More...

Public Member Functions
	MP2 (World &world, const commandlineparser &parser)
	ctor More...

double	asymmetry (const real_function_6d &f, const std::string s) const

bool	check_core_valence_separation () const
	make sure frozen orbitals don't couple with correlated ones – relocalize if necessary More...

double	compute_gQf (const int i, const int j, ElectronPair &pair) const
	compute the matrix element <ij \| g12 Q12 f12 \| phi^0> More...

double	compute_gQf_cc2interface (const int i, const int j, const real_function_6d &f) const
	compute the matrix element <ij \| g12 Q12 f12 \| phi^0> More...

double	coord_chksum () const
	return a checksum for the geometry More...

real_function_6d	debug_cc2 (const real_function_6d &f, const size_t &i, const size_t &j) const

void	enforce_core_valence_separation ()
	make sure frozen orbitals don't couple with correlated ones – relocalize if necessary More...

HartreeFock &	get_hf ()
	return the underlying HF reference More...

real_function_6d	get_residue (const real_function_6d &f, const int i, const int j)

void	increment (ElectronPair &pair, real_convolution_6d &green)
	compute increments: psi^1 = C + GV C + GVGV C + GVGVGV C + .. More...

real_function_6d	iterate (const real_function_6d &f) const
	solve the residual equation for electron pair (i,j) More...

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

std::string	name () const

template<typename T >
void	print_options (const std::string option, const T val) const
	pretty print the options More...

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

virtual bool	selftest ()

double	solve_coupled_equations (Pairs< ElectronPair > &pairs, const double econv, const double dconv) const
	solve the coupled MP1 equations (e.g. for local orbitals) More...

void	solve_residual_equations (ElectronPair &pair, const double econv, const double dconv) const
	solve the residual equation for electron pair (i,j) More...

double	value ()
	return the molecular correlation energy energy (without the HF energy) More...

double	value (const Tensor< double > &x)
	return the molecular correlation energy as a function of the coordinates More...

double	zeroth_order_energy (const int i, const int j) const
	return the 0th order energy of pair ij (= sum of orbital energies) More...

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

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

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

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 ()

Private Member Functions
void	add_local_coupling (const Pairs< ElectronPair > &pairs, Pairs< real_function_6d > &coupling) const
	add the coupling terms for local MP2 More...

real_function_6d	apply_exchange (const real_function_6d &f, const real_function_3d &orbital_ket, const real_function_3d &orbital_bra, const int particle) const
	apply the exchange operator on f More...

real_function_6d	apply_exchange_vector (const real_function_6d &f, const int particle) const

double	compute_energy (ElectronPair &pair) const
	compute the singlet and triplet energy for a given electron pair More...

void	END_TIMER (World &world, const char *msg) const

Tensor< double >	get_fock_matrix () const

void	guess_mp1_3 (ElectronPair &pair) const
	compute the first iteration of the residual equations and all intermediates More...

real_function_3d	J (const real_function_3d &phi) const
	apply the Coulomb operator a on orbital More...

real_function_6d	JK1phi0_on_demand (const int i, const int j, const bool hc=false) const
	return the function (J(1)-K(1)) \|phi0> as on-demand function More...

real_function_6d	JK2phi0_on_demand (const int i, const int j, const bool hc=false) const
	return the function (J(2)-K(2)) \|phi0> as on-demand function More...

real_function_3d	K (const real_function_3d &phi, const bool hc=false) const
	apply the exchange operator on an orbital More...

real_function_6d	K (const real_function_6d &phi, const bool is_symmetric=false) const
	apply the exchange operator on a pair function More...

std::vector< real_function_3d >	make_chi (const real_function_3d &phi, const real_convolution_3d &op, const bool hc=false) const
	make the quantity chi_k More...

real_function_6d	make_fKphi0 (const int i, const int j) const
	apply the operator K on the reference and multiply with f; fK \|phi^0> More...

real_function_6d	make_KffKphi0 (const ElectronPair &pair) const
	return the function [K,f] phi0; load from disk if available More...

ElectronPair	make_pair (const int i, const int j) const
	compute some matrix elements that don't change during the SCF More...

real_function_6d	make_Uphi0 (ElectronPair &pair) const
	return the function Uphi0; load from disk if available More...

std::vector< real_function_3d >	make_xi (const real_function_3d &phi_i, const real_function_3d &phi_j, const real_convolution_3d &op, const bool hc=false) const
	make the quantity xi_k More...

real_function_6d	multiply_with_0th_order_Hamiltonian (const real_function_6d &f, const int i, const int j) const
	multiply the given function with the 0th order Hamiltonian, exluding the 0th order energy More...

real_function_6d	nemo0_on_demand (const int i, const int j) const
	return the function \|F1F2> as on-demand function More...

real_function_6d	phi0_on_demand (const int i, const int j) const
	return the function \|phi0> as on-demand function More...

void	START_TIMER (World &world) const

Private Attributes
double	coords_sum
	check sum for the geometry More...

double	correlation_energy
	the correlation energy More...

CorrelationFactor	corrfac
	correlation factor: Slater More...

Tensor< double >	fock
	the Fock matrix More...

std::shared_ptr< HartreeFock >	hf
	our reference More...

std::shared_ptr< NuclearCorrelationFactor >	nuclear_corrfac

Pairs< ElectronPair >	pairs
	pair functions and energies More...

Parameters	param
	SCF parameters for MP2. More...

std::shared_ptr< real_convolution_3d >	poisson

StrongOrthogonalityProjector< double, 3 >	Q12

double	sss

double	ttt

World &	world
	the world More...

Detailed Description

a class for computing the first order wave function and MP2 pair energies

Constructor & Destructor Documentation

◆ MP2()

madness::MP2::MP2	(	World &	world,
		const commandlineparser &	parser
	)

ctor

References madness::MP2::Parameters::check_input(), corrfac, madness::CoulombOperatorPtr(), dcut, madness::MP2::Parameters::freeze(), hf, pairs, param, poisson, madness::QCCalculationParametersBase::print(), madness::print(), madness::World::rank(), madness::MP2::Parameters::restart(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::MP2::Parameters::thresh(), and world.

Member Function Documentation

◆ add_local_coupling()

void madness::MP2::add_local_coupling	(	const Pairs< ElectronPair > &	pairs,
		Pairs< real_function_6d > &	coupling
	)		const

private

add the coupling terms for local MP2

\sum_{k\neq i} f_ki |u_kj> + \sum_{l\neq j} f_lj |u_il>

Todo:: Verify this doxygen block.

Referenced by solve_coupled_equations().

◆ apply_exchange()

real_function_6d madness::MP2::apply_exchange	(	const real_function_6d &	f,
		const real_function_3d &	orbital_ket,
		const real_function_3d &	orbital_bra,
		const int	particle
	)		const

private

apply the exchange operator on f

if the exchange operator is similarity transformed (R-1 K R) the orbital spaces differ for the orbitals underneath the integral sign R-1 K R = \phi-ket(1) * \int \phi-bra(1') * f(1',2)

Parameters

[in]	f	the pair function
[in]	orbital_bra	the orbital underneath the integral sign (typically R2orbitals)
[in]	orbital_ket	the orbital to be pre-multiplied with (typically orbitals)

Returns: the pair function, on which the exchange operator has been applied

◆ apply_exchange_vector()

real_function_6d madness::MP2::apply_exchange_vector	(	const real_function_6d &	f,
		const int	particle
	)		const

private

◆ asymmetry()

double madness::MP2::asymmetry	(	const real_function_6d &	f,
		const std::string	s
	)		const

References diff(), madness::f, madness::norm2(), madness::print(), madness::World::rank(), madness::swap_particles(), and world.

Referenced by make_Uphi0().

◆ check_core_valence_separation()

bool madness::MP2::check_core_valence_separation ( ) const

make sure frozen orbitals don't couple with correlated ones – relocalize if necessary

References madness::Localizer::check_core_valence_separation(), madness::MolecularOrbitals< T, NDIM >::convert_set_to_slice(), madness::MP2::Parameters::freeze(), get_fock_matrix(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), hf, param, madness::MolecularOrbitals< T, NDIM >::pretty_print(), madness::print(), and madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets().

Referenced by value().

◆ compute_energy()

double madness::MP2::compute_energy ( ElectronPair & pair ) const

private

compute the singlet and triplet energy for a given electron pair

Returns: the energy of 1 degenerate triplet and 1 singlet pair

Referenced by increment(), solve_coupled_equations(), and solve_residual_equations().

◆ compute_gQf()

double madness::MP2::compute_gQf	(	const int	i,
		const int	j,
		ElectronPair &	pair
	)		const

compute the matrix element <ij | g12 Q12 f12 | phi^0>

scales quartically. I think I can get this down to cubically by setting Q12 = (1 - O1)(1 - O2) = 1- O1(1 - 0.5 O2) - O2 (1 - 0.5 O1) as for the formulas cf the article mra_molecule

Returns: the energy <ij | g Q f | kl>

References a, bsh_eps, corrfac, madness::CoulombOperator(), e(), madness::f, madness::g, hf, madness::ElectronPair::i, madness::inner(), madness::ElectronPair::j, k, lo, make_xi(), madness::matrix_inner(), madness::OT_F12, madness::OT_G12, param, madness::constants::pi, poisson, madness::print(), Q12, madness::World::rank(), madness::CCTimer::reset(), madness::SlaterF12Operator(), timer(), madness::Tensor< T >::trace(), and world.

Referenced by compute_gQf_cc2interface(), and iterate().

◆ compute_gQf_cc2interface()

double madness::MP2::compute_gQf_cc2interface	(	const int	i,
		const int	j,
		const real_function_6d &	f
	)		const

inline

compute the matrix element <ij | g12 Q12 f12 | phi^0>

scales quartically. I think I can get this down to cubically by setting Q12 = (1 - O1)(1 - O2) = 1- O1(1 - 0.5 O2) - O2 (1 - 0.5 O1) as for the formulas cf the article mra_molecule

Returns: the energy <ij | g Q f | kl>

References compute_gQf(), madness::ElectronPair::constant_term, madness::copy(), madness::f, and madness::ElectronPair::function.

◆ coord_chksum()

double madness::MP2::coord_chksum ( ) const

inline

return a checksum for the geometry

References coords_sum.

Referenced by value().

◆ debug_cc2()

real_function_6d madness::MP2::debug_cc2	(	const real_function_6d &	f,
		const size_t &	i,
		const size_t &	j
	)		const

inline

References madness::f, and multiply_with_0th_order_Hamiltonian().

◆ END_TIMER()

void madness::MP2::END_TIMER	(	World &	world,
		const char *	msg
	)		const

inlineprivate

References madness::cpu_time(), madness::World::rank(), sss, ttt, madness::wall_time(), and world.

Referenced by solve_coupled_equations().

◆ enforce_core_valence_separation()

void madness::MP2::enforce_core_valence_separation ( )

make sure frozen orbitals don't couple with correlated ones – relocalize if necessary

References madness::Localizer::check_core_valence_separation(), madness::Tensor< T >::clear(), fock, get_fock_matrix(), hf, madness::Localizer::localize(), MADNESS_CHECK, madness::print(), madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets(), madness::Localizer::set_enforce_core_valence_separation(), madness::Localizer::set_method(), madness::Localizer::set_metric(), and world.

Referenced by value().

◆ get_fock_matrix()

Tensor<double> madness::MP2::get_fock_matrix ( ) const

inlineprivate

References madness::copy(), fock, madness::Tensor< T >::has_data(), hf, madness::print(), madness::World::rank(), and world.

Referenced by check_core_valence_separation(), and enforce_core_valence_separation().

◆ get_hf()

HartreeFock& madness::MP2::get_hf ( )

inline

return the underlying HF reference

References hf.

◆ get_residue()

real_function_6d madness::MP2::get_residue	(	const real_function_6d &	f,
		const int	i,
		const int	j
	)

inline

References madness::f, hf, MADNESS_ASSERT, multiply_with_0th_order_Hamiltonian(), madness::NuclearCorrelationFactor::None, nuclear_corrfac, madness::print(), Q12, madness::World::rank(), madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces(), and world.

◆ guess_mp1_3()

void madness::MP2::guess_mp1_3 ( ElectronPair & pair ) const

private

compute the first iteration of the residual equations and all intermediates

Referenced by solve_residual_equations().

◆ help()

static void madness::MP2::help ( )

inlinestatic

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

◆ increment()

void madness::MP2::increment	(	ElectronPair &	pair,
		real_convolution_6d &	green
	)

compute increments: psi^1 = C + GV C + GVGV C + GVGVGV C + ..

for pre-optimization of the mp1 wave function no restart option here for now param[inout] pair the electron pair param[in] green the Green's function

apply the convolution

References compute_energy(), madness::ElectronPair::function, madness::ElectronPair::i, madness::ElectronPair::iteration, madness::ElectronPair::j, madness::load_balance(), load_function(), multiply_with_0th_order_Hamiltonian(), madness::Function< T, NDIM >::norm2(), madness::print(), madness::Function< T, NDIM >::print_size(), Q12, madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::thresh(), madness::Function< T, NDIM >::truncate(), madness::wall_time(), and world.

◆ iterate()

real_function_6d madness::MP2::iterate ( const real_function_6d & f ) const

inline

solve the residual equation for electron pair (i,j)

Todo:: Parameter documentation. Below are un-doxygenated comments that no longer seem relevant?

References compute_gQf(), madness::ElectronPair::constant_term, madness::copy(), madness::f, madness::ElectronPair::function, madness::ElectronPair::ij_gQf_ij, madness::ElectronPair::ji_gQf_ij, and solve_residual_equations().

◆ J()

real_function_3d madness::MP2::J ( const real_function_3d & phi ) const

private

apply the Coulomb operator a on orbital

Parameters

[in] phi the orbital

Returns: Jphi

◆ JK1phi0_on_demand()

real_function_6d madness::MP2::JK1phi0_on_demand	(	const int	i,
		const int	j,
		const bool	hc = `false`
	)		const

private

return the function (J(1)-K(1)) |phi0> as on-demand function

Parameters

[in] hc compute hermitian conjugate -> swap bra and ket space

◆ JK2phi0_on_demand()

real_function_6d madness::MP2::JK2phi0_on_demand	(	const int	i,
		const int	j,
		const bool	hc = `false`
	)		const

private

return the function (J(2)-K(2)) |phi0> as on-demand function

◆ K() [1/2]

real_function_3d madness::MP2::K	(	const real_function_3d &	phi,
		const bool	hc = `false`
	)		const

private

apply the exchange operator on an orbital

Parameters

[in]	phi	the orbital
[in]	hc	hermitian conjugate -> swap bra and ket space

Returns: Kphi

◆ K() [2/2]

real_function_6d madness::MP2::K	(	const real_function_6d &	phi,
		const bool	is_symmetric = `false`
	)		const

private

apply the exchange operator on a pair function

Parameters

[in]	phi	the pair function
[in]	is_symmetric	is the function symmetric wrt particle exchange

Returns: (K1 + K2) |phi >

◆ load_function()

template<typename T , size_t NDIM>

void madness::MP2::load_function	(	Function< T, NDIM > &	f,
		const std::string	name
	)		const

load a function

References madness::f, name(), madness::print(), madness::World::rank(), and world.

Referenced by increment().

◆ make_chi()

std::vector<real_function_3d> madness::MP2::make_chi	(	const real_function_3d &	phi,
		const real_convolution_3d &	op,
		const bool	hc = `false`
	)		const

private

make the quantity chi_k

chi is the Poisson kernel applied on an orbital product of the input function and the vector of orbitals

$\chi_{k{*} i}(1) = \int dr_2 \frac{k(2) i(2)}{|r_1-r_2|}$

$\chi_{ki{*}}(1) = \int dr_2 \frac{k(2) i(2)}{|r_1-r_2|}$

if hc

Parameters

[in]	phi	orbital phi_i
[in]	op	the operator in SeparatedConvolution form
[in]	hc	compute hermitian conjugate -> pass the correct phi!

Returns: a vector of length nocc

◆ make_fKphi0()

real_function_6d madness::MP2::make_fKphi0	(	const int	i,
		const int	j
	)		const

private

apply the operator K on the reference and multiply with f; fK |phi^0>

Parameters

[in]	i	index of orbital i
[in]	j	index of orbital j

Returns: the function f12 (K(1)+K(2))|phi^0>

◆ make_KffKphi0()

real_function_6d madness::MP2::make_KffKphi0 ( const ElectronPair & pair ) const

private

return the function [K,f] phi0; load from disk if available

◆ make_pair()

ElectronPair madness::MP2::make_pair	(	const int	i,
		const int	j
	)		const

private

compute some matrix elements that don't change during the SCF

Referenced by value().

◆ make_Uphi0()

real_function_6d madness::MP2::make_Uphi0 ( ElectronPair & pair ) const

private

◆ make_xi()

std::vector<real_function_3d> madness::MP2::make_xi	(	const real_function_3d &	phi_i,
		const real_function_3d &	phi_j,
		const real_convolution_3d &	op,
		const bool	hc = `false`
	)		const

private

make the quantity xi_k

xi is chi multiplied with an orbital j

$\xi_{k{*}i,j}(1) = \chi_{ki}(1) j(1)$

$\xi_{ki{*},j{*}}(1) = \chi_{k{*}i}(1) j(1)$

if hc

Parameters

[in]	phi_i	orbital i
[in]	phi_j	orbital j
[in]	op	the operator in SeparatedConvolution form
[in]	hc	compute hermitian conjugate -> pass the correct phi!

Returns: a vector of length k=0,..,nocc

Referenced by compute_gQf().

◆ multiply_with_0th_order_Hamiltonian()

real_function_6d madness::MP2::multiply_with_0th_order_Hamiltonian	(	const real_function_6d &	f,
		const int	i,
		const int	j
	)		const

private

multiply the given function with the 0th order Hamiltonian, exluding the 0th order energy

Parameters

[in] f the function we apply H^0 on

Returns: the function g=H^0 f, which is NOT orthogonalized against f

Referenced by debug_cc2(), get_residue(), increment(), solve_coupled_equations(), and solve_residual_equations().

◆ name()

std::string madness::MP2::name ( ) const

inlinevirtual

Implements QCPropertyInterface.

Referenced by load_function(), save_function(), and solve_residual_equations().

◆ nemo0_on_demand()

real_function_6d madness::MP2::nemo0_on_demand	(	const int	i,
		const int	j
	)		const

private

return the function |F1F2> as on-demand function

◆ phi0_on_demand()

real_function_6d madness::MP2::phi0_on_demand	(	const int	i,
		const int	j
	)		const

private

return the function |phi0> as on-demand function

◆ print_options()

template<typename T >

void madness::MP2::print_options	(	const std::string	option,
		const T	val
	)		const

inline

pretty print the options

invoke only in (world.rank()==0) !!

◆ print_parameters()

static void madness::MP2::print_parameters ( )

inlinestatic

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

◆ save_function()

template<typename T , size_t NDIM>

void madness::MP2::save_function	(	const Function< T, NDIM > &	f,
		const std::string	name
	)		const

save a function

References madness::f, name(), madness::print(), madness::World::rank(), and world.

Referenced by solve_residual_equations().

◆ selftest()

virtual bool madness::MP2::selftest ( )

inlinevirtual

Implements QCPropertyInterface.

◆ solve_coupled_equations()

double madness::MP2::solve_coupled_equations	(	Pairs< ElectronPair > &	pairs,
		const double	econv,
		const double	dconv
	)		const

solve the coupled MP1 equations (e.g. for local orbitals)

solve the coupled MP1 equations for local orbitals

Parameters

[in]	pairs	set of (coupled) electron pairs to solve
[in]	econv	energy convergence criterion (for all pairs)
[in]	dconv	density convergence criterion (for all pairs)
[in]	pairs	solved decoupled electron pairs

References std::abs(), add_local_coupling(), bsh_eps, compute_energy(), END_TIMER(), energy, madness::MP2::Parameters::freeze(), hf, lo, madness::MP2::Parameters::maxiter(), multiply_with_0th_order_Hamiltonian(), pairs, param, Q12, madness::World::rank(), residual(), madness::Function< T, NDIM >::scale(), START_TIMER(), madness::stringify(), madness::Function< T, NDIM >::truncate(), madness::truncate(), madness::wall_time(), world, and zeroth_order_energy().

Referenced by value().

◆ solve_residual_equations()

void madness::MP2::solve_residual_equations	(	ElectronPair &	pair,
		const double	econv,
		const double	dconv
	)		const

solve the residual equation for electron pair (i,j)

Referenced by iterate(), and value().

◆ START_TIMER()

void madness::MP2::START_TIMER ( World & world ) const

inlineprivate

References madness::cpu_time(), madness::WorldGopInterface::fence(), madness::World::gop, sss, ttt, madness::wall_time(), and world.

Referenced by solve_coupled_equations().

◆ value() [1/2]

double madness::MP2::value ( )

return the molecular correlation energy energy (without the HF energy)

References check_core_valence_separation(), enforce_core_valence_separation(), and hf.

◆ value() [2/2]

double madness::MP2::value ( const Tensor< double > & x )

virtual

return the molecular correlation energy as a function of the coordinates

Implements madness::OptimizationTargetInterface.

References coord_chksum(), coords_sum, correlation_energy, madness::MP2::Parameters::dconv(), madness::MP2::Parameters::econv(), madness::MP2::Parameters::freeze(), hf, madness::MP2::Parameters::i(), madness::MP2::Parameters::j(), MADNESS_CHECK, make_pair(), madness::MP2::Parameters::no_compute(), madness::NuclearCorrelationFactor::None, nuclear_corrfac, pairs, param, madness::print(), Q12, madness::World::rank(), madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces(), solve_coupled_equations(), solve_residual_equations(), madness::Tensor< T >::sumsq(), and world.

◆ zeroth_order_energy()

double madness::MP2::zeroth_order_energy	(	const int	i,
		const int	j
	)		const

inline

return the 0th order energy of pair ij (= sum of orbital energies)

References hf.

Referenced by make_Uphi0(), solve_coupled_equations(), and solve_residual_equations().

Member Data Documentation

◆ coords_sum

double madness::MP2::coords_sum

private

check sum for the geometry

Referenced by coord_chksum(), and value().

◆ correlation_energy

double madness::MP2::correlation_energy

private

the correlation energy

Referenced by value().

◆ corrfac

CorrelationFactor madness::MP2::corrfac

private

correlation factor: Slater

Referenced by MP2(), compute_gQf(), and make_Uphi0().

◆ fock

Tensor<double> madness::MP2::fock

mutableprivate

the Fock matrix

Referenced by enforce_core_valence_separation(), and get_fock_matrix().

◆ hf

std::shared_ptr<HartreeFock> madness::MP2::hf

private

our reference

Referenced by MP2(), check_core_valence_separation(), madness::MP2::Parameters::check_input(), compute_gQf(), enforce_core_valence_separation(), get_fock_matrix(), get_hf(), get_residue(), make_Uphi0(), solve_coupled_equations(), value(), and zeroth_order_energy().

◆ nuclear_corrfac

std::shared_ptr<NuclearCorrelationFactor> madness::MP2::nuclear_corrfac

private

Referenced by get_residue(), and value().

◆ pairs

Pairs<ElectronPair> madness::MP2::pairs

private

pair functions and energies

Referenced by MP2(), solve_coupled_equations(), and value().

◆ param

Parameters madness::MP2::param

private

SCF parameters for MP2.

Referenced by MP2(), check_core_valence_separation(), compute_gQf(), print_parameters(), solve_coupled_equations(), solve_residual_equations(), and value().

◆ poisson

std::shared_ptr<real_convolution_3d> madness::MP2::poisson

private

Referenced by MP2(), and compute_gQf().

◆ Q12

StrongOrthogonalityProjector<double, 3> madness::MP2::Q12

private

Referenced by compute_gQf(), get_residue(), increment(), solve_coupled_equations(), solve_residual_equations(), and value().

◆ sss

double madness::MP2::sss

private

Referenced by END_TIMER(), and START_TIMER().

◆ ttt

double madness::MP2::ttt

mutableprivate

Referenced by END_TIMER(), and START_TIMER().

◆ world

World& madness::MP2::world

private

the world

Referenced by MP2(), madness::MP2::Parameters::Parameters(), asymmetry(), compute_gQf(), END_TIMER(), enforce_core_valence_separation(), get_fock_matrix(), get_residue(), increment(), load_function(), make_Uphi0(), madness::MP2::Parameters::read_and_set_derived_values(), save_function(), solve_coupled_equations(), solve_residual_equations(), START_TIMER(), and value().

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

Classes

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ MP2()

Member Function Documentation

◆ add_local_coupling()

◆ apply_exchange()

◆ apply_exchange_vector()

◆ asymmetry()

◆ check_core_valence_separation()

◆ compute_energy()

◆ compute_gQf()

◆ compute_gQf_cc2interface()

◆ coord_chksum()

◆ debug_cc2()

◆ END_TIMER()

◆ enforce_core_valence_separation()

◆ get_fock_matrix()

◆ get_hf()

◆ get_residue()

◆ guess_mp1_3()

◆ help()

◆ increment()

◆ iterate()

◆ J()

◆ JK1phi0_on_demand()

◆ JK2phi0_on_demand()

◆ K() [1/2]

◆ K() [2/2]

◆ load_function()

◆ make_chi()

◆ make_fKphi0()

◆ make_KffKphi0()

◆ make_pair()

◆ make_Uphi0()

◆ make_xi()

◆ multiply_with_0th_order_Hamiltonian()

◆ name()

◆ nemo0_on_demand()

◆ phi0_on_demand()

◆ print_options()

◆ print_parameters()

◆ save_function()

◆ selftest()

◆ solve_coupled_equations()

◆ solve_residual_equations()

◆ START_TIMER()

◆ value() [1/2]

◆ value() [2/2]

◆ zeroth_order_energy()

Member Data Documentation

◆ coords_sum

◆ correlation_energy

◆ corrfac

◆ fock

◆ hf

◆ nuclear_corrfac

◆ pairs

◆ param

◆ poisson

◆ Q12

◆ sss

◆ ttt

◆ world