The MBPT2_R12 class implements several R12 second-order Moeller-Plesset perturbation theory methods. More...

#include <chemistry/qc/mbptr12/mbptr12.h>

Inheritance diagram for sc::MBPT2_R12:

Public Member Functions
	MBPT2_R12 (StateIn &)

	MBPT2_R12 (const Ref< KeyVal > &)
	The KeyVal constructor uses keywords of MBPT2, WavefunctionWorld, and R12WavefunctionWorld, and the following keywords. More...

void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...

const Ref< R12WavefunctionWorld > &	r12world () const

const Ref< R12IntEval > &	r12eval () const

void	corrfactor (const Ref< R12Technology::CorrelationFactor > &)
	this changes the correlation factor

double	corr_energy ()
	total MBPT(2)-R12 energy (does not include CABS singles)

double	r12_corr_energy ()
	R12 doubles contribution to the MBPT(2)-R12 energy.

double	cabs_singles_energy ()
	CABS singles contribution to the total energy.

RefSymmSCMatrix	density ()
	Returns the SO density.

void	obsolete ()
	Marks all results as being out of date. More...

bool	analytic_gradient_implemented () const
	must overload this in a derived class if analytic gradient can be computed More...

int	value_implemented () const

void	set_desired_value_accuracy (double acc)
	set the value accuracy

void	print (std::ostream &o=ExEnv::out0()) const
	Print information about the object.

Public Member Functions inherited from sc::MBPT2
	MBPT2 (StateIn &)

	MBPT2 (const Ref< KeyVal > &)
	The KeyVal constructor. More...

Ref< SCF >	ref ()

double	ref_energy ()

double	corr_energy ()

RefSCVector	ref_energy_gradient ()

RefSCVector	corr_energy_gradient ()

int	nelectron ()
	Returns the number of electrons.

int	nfzcore () const

int	nfzvirt () const

double	magnetic_moment () const
	Computes the S (or J) magnetic moment of the target state(s), in units of $\hbar/2$ . More...

void	symmetry_changed ()
	Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.

Public Member Functions inherited from sc::Wavefunction
	Wavefunction (StateIn &)

	Wavefunction (const Ref< KeyVal > &)
	The KeyVal constructor. More...

void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...

double	density (const SCVector3 &)

double	density_gradient (const SCVector3 &, double *)

double	natural_orbital (const SCVector3 &r, int iorb)

double	natural_orbital_density (const SCVector3 &r, int orb, double *orbval=0)

double	orbital (const SCVector3 &r, int iorb, const RefSCMatrix &orbs)

void	orbitals (const SCVector3 &r, const RefSCMatrix &orbs, RefSCVector &values)

double	orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0)

double	total_charge () const
	Returns the total charge of the system.

virtual RefSymmSCMatrix	ao_density ()
	Returns the AO density.

virtual RefSCMatrix	natural_orbitals ()
	Returns the natural orbitals, in SO basis.

virtual RefDiagSCMatrix	natural_density ()
	Returns the natural density (a diagonal matrix).

int	spin_polarized ()
	Return 1 if the magnetic moment != 0.

int	dk () const
	Returns the level the of the Douglas-Kroll approximation.

virtual RefSymmSCMatrix	alpha_density ()
	Return alpha electron densities in the SO basis.

virtual RefSymmSCMatrix	beta_density ()
	Return beta electron densities in the SO basis.

virtual RefSymmSCMatrix	alpha_ao_density ()
	Return alpha electron densities in the AO basis.

virtual RefSymmSCMatrix	beta_ao_density ()
	Return beta electron densities in the AO basis.

virtual RefSCMatrix	nao (double *atom_charges=0)
	returns the ao to nao transformation matrix

virtual RefSymmSCMatrix	overlap ()
	Returns the SO overlap matrix.

virtual RefSymmSCMatrix	core_hamiltonian_for_basis (const Ref< GaussianBasisSet > &bas, const Ref< GaussianBasisSet > &pbas=0)
	Returns the SO core Hamiltonian in the given basis and momentum basis. More...

virtual RefSymmSCMatrix	core_hamiltonian ()
	Returns the SO core Hamiltonian.

RefSymmSCMatrix	core_hamiltonian_nr (const Ref< GaussianBasisSet > &bas)

virtual double	nuclear_repulsion_energy ()
	Returns the nuclear repulsion energy. More...

void	nuclear_repulsion_energy_gradient (double *g)
	Computes the nuclear repulsion gradient. More...

virtual void	nuclear_repulsion_energy_gradient (double **g)
	Computes the nuclear repulsion gradient. More...

RefSCDimension	ao_dimension ()
	Atomic orbital dimension.

RefSCDimension	so_dimension ()
	Symmetry adapted orbital dimension.

RefSCDimension	oso_dimension ()
	Orthogonalized symmetry adapted orbital dimension.

Ref< SCMatrixKit >	basis_matrixkit ()
	Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.

Ref< Molecule >	molecule () const
	Returns the Molecule.

Ref< GaussianBasisSet >	basis () const
	Returns the basis set.

Ref< GaussianBasisSet >	momentum_basis () const
	Returns the basis used for p^2 in the DK correction.

Ref< GaussianBasisSet >	atom_basis () const
	Returns the basis set describing the nuclear charge distributions.

const double *	atom_basis_coef () const
	Returns the coefficients of the nuclear charge distribution basis functions.

Ref< Integral >	integral ()
	Returns the integral evaluator.

void	symmetry_changed ()
	Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.

RefSCMatrix	so_to_orthog_so ()
	Returns a matrix which does the default transform from SO's to orthogonal SO's. More...

RefSCMatrix	so_to_orthog_so_inverse ()
	Returns the inverse of the transformation returned by so_to_orthog_so.

OverlapOrthog::OrthogMethod	orthog_method () const
	Returns the orthogonalization method.

virtual void	set_orthog_method (const OverlapOrthog::OrthogMethod &)
	(Re)Sets the orthogonalization method and makes this obsolete. More...

double	lindep_tol () const
	Returns the tolerance for linear dependencies.

void	set_lindep_tol (double)
	Re(Sets) the tolerance for linear dependencies.

void	obsolete ()
	Marks all results as being out of date. More...

void	print (std::ostream &=ExEnv::out0()) const
	Print information about the object.

void	writeorbitals ()
	output orbitals to some files to facilitate plotting, with the help of the WriteOrbital class.

Public Member Functions inherited from sc::MolecularEnergy
	MolecularEnergy (const MolecularEnergy &)

	MolecularEnergy (const Ref< KeyVal > &)
	The KeyVal constructor. More...

	MolecularEnergy (StateIn &)

void	set_checkpoint ()
	Set up checkpointing.

void	set_checkpoint_file (const char *)

void	set_checkpoint_freq (int freq)

bool	if_to_checkpoint () const
	Check if need to checkpoint.

const char *	checkpoint_file () const

int	checkpoint_freq () const

MolecularEnergy &	operator= (const MolecularEnergy &)

virtual double	energy ()
	A wrapper around value();.

virtual RefSCDimension	moldim () const

void	guess_hessian (RefSymmSCMatrix &)
	Compute a quick, approximate hessian.

RefSymmSCMatrix	inverse_hessian (RefSymmSCMatrix &)

int	gradient_implemented () const
	Reports whether gradient is implemented either analytically or using MolecularGradient object. More...

int	hessian_implemented () const
	Reports whether hessian is implemented either analytically or using MolecularHessian object. More...

void	set_desired_gradient_accuracy (double acc)
	These functions overload their Function counterparts. More...

void	set_desired_hessian_accuracy (double acc)

void	set_molhess (const Ref< MolecularHessian > &molhess)
	Use this function to provide MolecularHessian object that will be used to compute hessian. More...

const Ref< MolecularHessian > &	molhess () const

RefSymmSCMatrix	hessian ()
	Will throw if hessian_implemented() returns 0.

void	set_molgrad (const Ref< MolecularGradient > &molgrad)
	Use this function to provide MolecularGradient object that will be used to compute gradient. More...

const Ref< MolecularGradient > &	molgrad () const

RefSCVector	gradient ()
	Will throw if gradient_implemented() returns 0.

void	set_x (const RefSCVector &)
	Set and retrieve the coordinate values.

RefSCVector	get_cartesian_x ()
	Return the cartesian coordinates.

RefSCVector	get_cartesian_gradient ()
	Return the cartesian gradient.

RefSymmSCMatrix	get_cartesian_hessian ()
	Return the cartesian hessian.

Ref< MolecularCoor >	molecularcoor ()

Ref< NonlinearTransform >	change_coordinates ()
	An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...

virtual void	purge ()
	This function purges any caches of data in MolecularEnergy. More...

const RefSCVector &	electric_field () const
	returns the electric field vector

void	print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const
	Nicely print n x 3 data that are stored in a vector.

void	print_natom_3 (double *, const char t=0, std::ostream &o=ExEnv::out0()) const

void	print_natom_3 (double , const char t=0, std::ostream &o=ExEnv::out0()) const

Public Member Functions inherited from sc::Function
int	gradient_needed () const

int	do_gradient (int)

virtual double	actual_gradient_accuracy () const

virtual double	desired_gradient_accuracy () const

AccResultRefSCVector &	gradient_result ()

int	hessian_needed () const

int	do_hessian (int)

virtual double	actual_hessian_accuracy () const

virtual double	desired_hessian_accuracy () const

AccResultRefSymmSCMatrix &	hessian_result ()

virtual bool	desired_value_accuracy_set_to_default () const

virtual bool	desired_gradient_accuracy_set_to_default () const

virtual bool	desired_hessian_accuracy_set_to_default () const

RefSCVector	get_x () const

const RefSCVector &	get_x_no_copy () const

void	print_desired_accuracy (std::ostream &=ExEnv::out0()) const
	similar to print(), but only prins desired accuracies

virtual bool	throw_if_tolerance_exceeded () const
	Overridden Compute member.

	Function ()

	Function (StateIn &)

	Function (const Function &)

	Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)
	The keyval constructor reads the following keywords: More...

virtual	~Function ()

Function &	operator= (const Function &)

Ref< SCMatrixKit >	matrixkit () const
	Return the SCMatrixKit used to construct vectors and matrices.

RefSCDimension	dimension () const
	Return the SCDimension of the problem.

virtual double	value ()
	Return the value of the function.

int	value_needed () const
	Returns nonzero if the current value is not up-to-date.

int	do_value (int)
	If passed a nonzero number, compute the value the next time compute() is called. More...

AccResultdouble &	value_result ()

virtual double	actual_value_accuracy () const
	Return the accuracy with which the value has been computed.

virtual double	desired_value_accuracy () const
	Return the accuracy with which the value is to be computed.

Public Member Functions inherited from sc::SavableState
SavableState &	operator= (const SavableState &)

void	save_state (StateOut &)
	Save the state of the object as specified by the StateOut object. More...

void	save_object_state (StateOut &)
	This can be used for saving state when the exact type of the object is known for both the save and the restore. More...

virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object. More...

Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)

DescribedClass &	operator= (const DescribedClass &)

ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...

const char *	class_name () const
	Return the name of the object's exact type.

int	class_version () const
	Return the version of the class.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer. More...

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types. More...

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Protected Member Functions
void	compute ()
	Recompute at least the results that have compute true and are not already computed. More...

Protected Member Functions inherited from sc::MBPT2
void	init_variables ()

void	eigen (RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs)

void	compute_hsos_v1 ()

distsize_t	compute_v2_memory (int ni, int nfuncmax, int nbfme, int nshell, int ndocc, int nsocc, int nvir, int nproc)

void	compute_hsos_v2 ()

void	compute_hsos_v2_lb ()

int	compute_cs_batchsize (size_t mem_static, int nocc_act)

distsize_t	compute_cs_dynamic_memory (int ni, int nocc_act)

int	make_cs_gmat (RefSymmSCMatrix &Gmat, double *DPmat)

int	make_cs_gmat_new (RefSymmSCMatrix &Gmat, const RefSymmSCMatrix &DPmat)

void	form_max_dens (double DPmat, signed char maxp)

int	init_cs_gmat ()

void	done_cs_gmat ()

int	make_g_d_nor (RefSymmSCMatrix &Gmat, double DPmat, const double mgdbuff)

void	cs_cphf (double *scf_vector, double Laj, double *eigval, RefSCMatrix &P2aj)

void	s2pdm_contrib (const double intderbuf, double PHF, double P2AO, double hf_ginter, double *ginter)

void	hcore_cs_grad (double PHF, double PMP2, double hf_ginter, double ginter)

void	overlap_cs_grad (double WHF, double WMP2, double hf_ginter, double ginter)

void	compute_cs_grad ()

Protected Member Functions inherited from sc::Wavefunction
double	min_orthog_res ()

double	max_orthog_res ()

void	copy_orthog_info (const Ref< Wavefunction > &)

Protected Member Functions inherited from sc::MolecularEnergy
void	failure (const char *)

virtual void	set_energy (double)
	This is just a wrapper around set_value().

virtual void	set_gradient (RefSCVector &)
	These are passed gradients and hessian in cartesian coordinates. More...

virtual void	set_hessian (RefSymmSCMatrix &)

void	x_to_molecule ()

void	molecule_to_x ()

virtual bool	analytic_hessian_implemented () const
	must overload this in a derived class if analytic hessian can be computed More...

Protected Member Functions inherited from sc::Function
virtual void	set_value (double)

virtual void	set_matrixkit (const Ref< SCMatrixKit > &)
	Set the SCMatrixKit that should be used to construct the requisite vectors and matrices.

virtual void	set_dimension (const RefSCDimension &)

virtual void	set_actual_value_accuracy (double)

virtual void	set_actual_gradient_accuracy (double)

virtual void	set_actual_hessian_accuracy (double)

RefSCVector &	get_x_reference ()
	Get read/write access to the coordinates for modification.

void	do_change_coordinates (const Ref< NonlinearTransform > &)
	Change the coordinate system and apply the given transform to intermediates matrices and vectors.

Protected Member Functions inherited from sc::SavableState
	SavableState (const SavableState &)

	SavableState (StateIn &)
	Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Additional Inherited Members
Static Public Member Functions inherited from sc::Wavefunction
static void	orbitals (const Ref< OrbitalSpace > &orbs, const std::vector< SCVector3 > &r, std::vector< double > &values)

Static Public Member Functions inherited from sc::SavableState
static void	save_state (SavableState *s, StateOut &)

static SavableState *	restore_state (StateIn &si)
	Restores objects saved with save_state. More...

static SavableState *	key_restore_state (StateIn &si, const char *keyword)
	Like restore_state, but keyword is used to override values while restoring.

static SavableState *	dir_restore_state (StateIn &si, const char objectname, const char keyword=0)

Static Protected Member Functions inherited from sc::MBPT2
static double	ref_to_mp2_acc ()

Protected Attributes inherited from sc::MBPT2
Ref< SCF >	reference_

Ref< MemoryGrp >	mem

int	nfzc

int	nfzv

size_t	mem_alloc

double	cphf_epsilon_

int	eliminate_in_gmat_

const double *	intbuf_

Ref< TwoBodyInt >	tbint_

Ref< TwoBodyInt > *	tbints_

Ref< TwoBodyDerivInt > *	tbintder_

int	nbasis

int	noso

Ref< MessageGrp >	msg_

int	nvir

int	nocc

int	nsocc

Ref< ThreadGrp >	thr_

int	dynamic_

double	print_percent_

int	max_norb_

int *	symorb_irrep_

int *	symorb_num_

std::string	method_

std::string	algorithm_

int	do_d1_

int	do_d2_

int	nfuncmax

double	hf_energy_

RefSCVector	hf_gradient_

double	restart_ecorr_

int	restart_orbital_v1_

int	restart_orbital_memgrp_

Protected Attributes inherited from sc::Wavefunction
ResultRefSCMatrix	natural_orbitals_

ResultRefDiagSCMatrix	natural_density_

Ref< GaussianBasisSet >	gbs_

int	debug_

Protected Attributes inherited from sc::MolecularEnergy
Ref< PointGroup >	initial_pg_

int	print_molecule_when_changed_

Protected Attributes inherited from sc::Function
Ref< SCMatrixKit >	matrixkit_
	Used to construct new matrices.

RefSCVector	x_
	The variables.

RefSCDimension	dim_
	The dimension of x_.

AccResultdouble	value_
	The value of the function at x_.

AccResultRefSCVector	gradient_
	The gradient at x_.

AccResultRefSymmSCMatrix	hessian_
	The hessian at x_.

bool	desired_value_accuracy_set_to_default_

bool	desired_gradient_accuracy_set_to_default_

bool	desired_hessian_accuracy_set_to_default_

bool	throw_if_tolerance_exceeded_

Detailed Description

The MBPT2_R12 class implements several R12 second-order Moeller-Plesset perturbation theory methods.

Constructor & Destructor Documentation

◆ MBPT2_R12()

sc::MBPT2_R12::MBPT2_R12 ( const Ref< KeyVal > & )

The KeyVal constructor uses keywords of MBPT2, WavefunctionWorld, and R12WavefunctionWorld, and the following keywords.

twopdm_grid

This optional keyword specifies a TwoBodyGrid object on which to plot pair function given by plot_pair_function.

plot_pair_function

If twopdm_grid is given, this array of 2 MO indices specifies which pair function to plot.

cabs_singles

Evaluate the second-order energy contribution from CABS singles and include it into the MBPT(2)-R12 energy. The default is true, except if corr_factor=none.

occ_orbitals

The method used to provide the occupied orbitals. This can be pipek-mezey or canonical (the default). To be used by developers only.

uocc_orbitals

The method used to provide the unoccupied ("virtual") orbitals. This can be pno, pno-r12, or canonical (the default). To be used by developers only.

pno_truncate_threshold

If uocc_orbitals is set to pno or pno-r12, this keyword is used to determine the truncation threshold for the PNO space. The default is 1e-10. To be used by developers only.

Member Function Documentation

◆ analytic_gradient_implemented()

bool sc::MBPT2_R12::analytic_gradient_implemented ( ) const

virtual

must overload this in a derived class if analytic gradient can be computed

Returns: true (analytic gradient is available) or false (analytic gradient is not available, default)

Reimplemented from sc::MBPT2.

◆ compute()

void sc::MBPT2_R12::compute ( )

protectedvirtual

Recompute at least the results that have compute true and are not already computed.

This should only be called by Result's members.

Reimplemented from sc::MBPT2.

◆ obsolete()

void sc::MBPT2_R12::obsolete ( )

virtual

Marks all results as being out of date.

Any subsequent access to results will cause Compute::compute() to be called.

Reimplemented from sc::MBPT2.

◆ save_data_state()

void sc::MBPT2_R12::save_data_state ( StateOut & )

virtual

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::MBPT2.

◆ value_implemented()

int sc::MBPT2_R12::value_implemented ( ) const

virtual

Returns: 1 (value implemented) or 0 (value not implemented, default). Must be overridden for the class to be useful.

Reimplemented from sc::MBPT2.

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

src/lib/chemistry/qc/mbptr12/mbptr12.h

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MBPT2_R12()

Member Function Documentation

◆ analytic_gradient_implemented()

◆ compute()

◆ obsolete()

◆ save_data_state()

◆ value_implemented()