R12IntEval is the top-level class which computes intermediates occuring in R12 theories. More...

#include <chemistry/qc/mbptr12/r12int_eval.h>

Inheritance diagram for sc::R12IntEval:

Public Member Functions
template<typename DataProcess , bool CorrFactorInBra, bool CorrFactorInKet>
DEPRECATED void	compute_tbint_tensor (RefSCMatrix &T, TwoBodyOper::type tbint_type, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< OrbitalSpace > &space3, const Ref< OrbitalSpace > &space4, bool antisymmetrize, const std::vector< std::string > &tform_keys)
	compute_tbint_tensor computes a 2-body tensor T using integrals of type tbint_type. More...

template<typename DataProcessBra , typename DataProcessKet , bool CorrFactorInBra, bool CorrFactorInKet, bool CorrFactorInInt>
void	contract_tbint_tensors_to_obtensor (RefSCMatrix &T, SpinCase2 pairspin, TwoBodyTensorInfo tbtensor_type_bra, TwoBodyTensorInfo tbtensor_type_ket, const Ref< OrbitalSpace > &space1_bra, const Ref< OrbitalSpace > &space1_intb, const Ref< OrbitalSpace > &space2_intb, const Ref< OrbitalSpace > &space3_intb, const Ref< OrbitalSpace > &space1_ket, const Ref< OrbitalSpace > &space1_intk, const Ref< OrbitalSpace > &space2_intk, const Ref< OrbitalSpace > &space3_intk, const Ref< mbptr12::TwoParticleContraction > &tpcontract, const std::vector< std::string > &tformkeys_bra, const std::vector< std::string > &tformkeys_ket)
	<space1bra space1_intb \|Tbra\| space2_intb space3_intb> * <space2_intk space3_intk \|Tket\| space1ket space1_intk> contract_tbint_tensors_to_obtensor computes a 1-body tensor T as a sum over kmn : <ik\|Tbra\|mn><jk\|Tket\|mn>^t. More...

	R12IntEval (StateIn &)

	R12IntEval (const Ref< R12WavefunctionWorld > &r12w)
	Constructs R12IntEval.

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...

virtual void	obsolete ()

void	debug (int d)

int	dk () const

const Ref< R12Technology::CorrelationFactor > &	corrfactor () const

R12Technology::ABSMethod	abs_method () const

const Ref< R12Technology::R12Ansatz > &	ansatz () const

bool	spin_polarized () const

bool	gbc () const

bool	ebc () const

bool	coupling () const

bool	compute_1rdm () const

bool	coupling_1rdm_f12b () const

R12Technology::StandardApproximation	stdapprox () const

bool	omit_P () const

const Ref< MOIntsTransformFactory > &	tfactory () const

const Ref< MOIntsRuntime > &	moints_runtime () const

const Ref< TwoBodyFourCenterMOIntsRuntime > &	moints_runtime4 () const

const Ref< FockBuildRuntime > &	fockbuild_runtime () const

const Ref< R12WavefunctionWorld > &	r12world () const
	the R12World in which this object lives

RefSCDimension	dim_oo (SpinCase2 S) const
	Dimension for active-occ/active-occ pairs of spin case S.

RefSCDimension	dim_vv (SpinCase2 S) const
	Dimension for active-vir/active-vir pairs of spin case S.

RefSCDimension	dim_aa (SpinCase2 S) const
	Dimension for any/any pairs of spin case S.

RefSCDimension	dim_f12 (SpinCase2 S) const
	Dimension for geminal functions of spin case S = # of correlation factors x dim_GG.

RefSCDimension	dim_GG (SpinCase2 S) const
	Dimension of orbital product space that multiply the correlation factor to produce geminal functions.

RefSCDimension	dim_gg (SpinCase2 S) const
	Dimension of orbital product space from which geminal substitutions are allowed.

int	nspincases1 () const
	Returns the number of unique spin cases.

int	nspincases2 () const
	Returns the number of unique combinations of 2 spin cases.

virtual void	compute ()
	This function causes the intermediate matrices to be computed.

bool	bc () const
	does Brillouin condition hold?

Ref< R12Amplitudes >	amps ()
	Returns amplitudes of pair correlation functions.

const RefSCMatrix &	V (SpinCase2 S)
	Returns S block of intermediate V.

const RefSCMatrix &	V ()
	Returns spin-free intermediate V.

RefSymmSCMatrix	X (SpinCase2 S)
	Returns S block of intermediate X.

RefSymmSCMatrix	X ()
	Returns spin-free intermediate X.

RefSymmSCMatrix	B (SpinCase2 S)
	Returns S block of intermediate B.

RefSymmSCMatrix	B ()
	Returns spin-free intermediate B.

RefSymmSCMatrix	BB (SpinCase2 S)
	Returns S block of the difference between intermediate B of approximations B and A'.

const RefSCMatrix &	A (SpinCase2 S)
	Returns S block of intermediate A.

const RefSCMatrix &	T2 (SpinCase2 S)
	Returns S block of intermediate T2.

const RefSCMatrix &	F12 (SpinCase2 S)
	Returns S block of intermediate F12.

RefSCMatrix	V (SpinCase2 spincase2, const Ref< OrbitalSpace > &p, const Ref< OrbitalSpace > &q)
	Compute $V_{pq}^{xy} = \frac{1}{2} \bar{g}_{pq}^{\alpha\beta} \bar{R}_{\alpha\beta}^{xy}$ .

std::vector< Ref< DistArray4 > >	V_distarray4 (SpinCase2 spincase2, const Ref< OrbitalSpace > &p, const Ref< OrbitalSpace > &q)
	Compute $V_{pq}^{xy} = \frac{1}{2} \bar{g}_{pq}^{\alpha\beta} \bar{R}_{\alpha\beta}^{xy}$ . More...

std::vector< Ref< DistArray4 > >	U_distarray4 (SpinCase2 spincase2, const Ref< OrbitalSpace > &p, const Ref< OrbitalSpace > &q)
	Compute $U_{pq}^{xi} = \frac{1}{2} \bar{R}_{p \alpha'}^{x y} \bar{g}_{q y}^{i \alpha'}$ .

RefSymmSCMatrix	P (SpinCase2 S)
	Compute $P_{uv}^{xy} = \frac{1}{4} \bar{R}^{\alpha\beta}_{uv} \bar{g}_{\alpha\beta}^{\gamma\delta} \bar{R}_{\gamma\delta}^{xy}$ P = RgR.

double	C_CuspConsistent (int i, int j, int k, int l, SpinCase2 pairspin)
	Returns the cusp consistent coefficient $C_{ij}^{kl}$ .

double	emp2_obs_singles ()
	Returns the OBS singles correction to the MP2 energy.

double	emp2_cabs_singles (bool vir_cabs_coupling=true)
	Returns the CABS singles correction to the MP2 energy. More...

double	emp2_cabs_singles (const RefSCMatrix &T1_ia_alpha, const RefSCMatrix &T1_ia_beta)
	Returns the CABS singles MP2 energy, with fixed conventional T1 amplitudes.

const RefSCVector &	emp2 (SpinCase2 S)
	Returns alpha-alpha MP2 pair energies.

const RefSCMatrix &	T1_cabs (SpinCase1 spin) const
	returns CABS singles amplitudes. More...

const Ref< OrbitalSpace > &	occ_act (SpinCase1 S) const
	Returns the act occ space for spin case S.

const Ref< OrbitalSpace > &	occ (SpinCase1 S) const
	Returns the occ space for spin case S.

const Ref< OrbitalSpace > &	vir_act (SpinCase1 S) const
	Returns the act vir space for spin case S.

const Ref< OrbitalSpace > &	vir (SpinCase1 S) const
	Returns the vir space for spin case S.

const Ref< OrbitalSpace > &	orbs (SpinCase1 S) const
	Returns the OBS space for spin case S.

const Ref< OrbitalSpace > &	GGspace (SpinCase1 S) const
	Returns the geminal-generating orbital space for spin case S.

const Ref< OrbitalSpace > &	ggspace (SpinCase1 S) const
	Returns the space for spin case S from which geminal-generating substitutions are allowed.

const Ref< OrbitalSpace > &	cabs_space_canonical (SpinCase1 s)
	compute canonical CABS space for spin s

const Ref< OrbitalSpace > &	cabs_space_hcanonical (SpinCase1 s)
	compute CABS space for spin s canonicalized by diagonalization of core hamitonian

RefSymmSCMatrix	ordm (SpinCase1 S) const
	Returns the 1-RDM for spin S in the `‘MO’' basis (i.e. that provided by orbs(S) )

RefSymmSCMatrix	ordm () const
	Returns the total 1-RDM in the `‘MO’' basis (i.e. that provided by orbs() )

RefSymmSCMatrix	ordm_av () const
	Returns the average 1-RDM in the `‘MO’' basis (i.e. that provided by orbs() ): (alpha-rdm1 + beta-rdm2)/2.

RefSymmSCMatrix	ordm_occ_av () const

const Ref< OrbitalSpace > &	hj_x_P (SpinCase1 S)
	Form <P\|h+J\|x> space.

const Ref< OrbitalSpace > &	hj_x_A (SpinCase1 S)
	Form <A\|h+J\|x> space.

const Ref< OrbitalSpace > &	hj_x_p (SpinCase1 S)
	Form <p\|h+J\|x> space.

const Ref< OrbitalSpace > &	hj_x_m (SpinCase1 S)
	Form <m\|h+J\|x> space.

const Ref< OrbitalSpace > &	hj_x_a (SpinCase1 S)
	Form <a\|h+J\|x> space.

const Ref< OrbitalSpace > &	hj_i_P (SpinCase1 S)
	Form <P\|h+J\|i> space.

const Ref< OrbitalSpace > &	hj_i_A (SpinCase1 S)
	Form <A\|h+J\|i> space.

const Ref< OrbitalSpace > &	hj_i_p (SpinCase1 S)
	Form <p\|h+J\|i> space.

const Ref< OrbitalSpace > &	hj_i_m (SpinCase1 S)
	Form <m\|h+J\|i> space.

const Ref< OrbitalSpace > &	hj_i_a (SpinCase1 S)
	Form <a\|h+J\|i> space.

const Ref< OrbitalSpace > &	hj_m_m (SpinCase1 S)
	Form <m\|h+J\|m> space.

const Ref< OrbitalSpace > &	hj_m_p (SpinCase1 S)
	Form <p\|h+J\|m> space.

const Ref< OrbitalSpace > &	hj_a_A (SpinCase1 S)
	Form <A\|h+J\|a> space.

const Ref< OrbitalSpace > &	hj_p_P (SpinCase1 S)
	Form <P\|h+J\|p> space.

const Ref< OrbitalSpace > &	hj_p_A (SpinCase1 S)
	Form <A\|h+J\|p> space.

const Ref< OrbitalSpace > &	hj_p_p (SpinCase1 S)
	Form <p\|h+J\|p> space.

const Ref< OrbitalSpace > &	hj_p_m (SpinCase1 S)
	Form <m\|h+J\|p> space.

const Ref< OrbitalSpace > &	hj_p_a (SpinCase1 S)
	Form <a\|h+J\|p> space.

const Ref< OrbitalSpace > &	hj_P_P (SpinCase1 S)
	Form <P\|h+J\|P> space.

const Ref< OrbitalSpace > &	K_x_P (SpinCase1 S)
	Form <P\|K\|x> space.

const Ref< OrbitalSpace > &	K_x_A (SpinCase1 S)
	Form <A\|K\|x> space.

const Ref< OrbitalSpace > &	K_x_p (SpinCase1 S)
	Form <p\|K\|x> space.

const Ref< OrbitalSpace > &	K_x_m (SpinCase1 S)
	Form <i\|K\|x> space.

const Ref< OrbitalSpace > &	K_x_a (SpinCase1 S)
	Form <a\|K\|x> space.

const Ref< OrbitalSpace > &	K_i_P (SpinCase1 S)
	Form <P\|K\|i> space.

const Ref< OrbitalSpace > &	K_i_A (SpinCase1 S)
	Form <A\|K\|i> space.

const Ref< OrbitalSpace > &	K_i_p (SpinCase1 S)
	Form <p\|K\|i> space.

const Ref< OrbitalSpace > &	K_i_m (SpinCase1 S)
	Form <m\|K\|i> space.

const Ref< OrbitalSpace > &	K_i_a (SpinCase1 S)
	Form <a\|K\|i> space.

const Ref< OrbitalSpace > &	K_m_a (SpinCase1 S)
	Form <a\|K\|m> space.

const Ref< OrbitalSpace > &	K_a_a (SpinCase1 S)
	Form <a\|K\|a> space.

const Ref< OrbitalSpace > &	K_a_p (SpinCase1 S)
	Form <p\|K\|a> space.

const Ref< OrbitalSpace > &	K_a_P (SpinCase1 S)
	Form <P\|K\|a> space.

const Ref< OrbitalSpace > &	K_p_P (SpinCase1 S)
	Form <P\|K\|p> space.

const Ref< OrbitalSpace > &	K_p_A (SpinCase1 S)
	Form <A\|K\|p> space.

const Ref< OrbitalSpace > &	K_p_p (SpinCase1 S)
	Form <p\|K\|p> space.

const Ref< OrbitalSpace > &	K_p_m (SpinCase1 S)
	Form <m\|K\|p> space.

const Ref< OrbitalSpace > &	K_p_a (SpinCase1 S)
	Form <a\|K\|p> space.

const Ref< OrbitalSpace > &	K_A_P (SpinCase1 S)
	Form <P\|K\|A> space.

const Ref< OrbitalSpace > &	K_P_P (SpinCase1 S)
	Form <P\|K\|P> space.

const Ref< OrbitalSpace > &	F_x_P (SpinCase1 S)
	Form <P\|F\|x> space.

const Ref< OrbitalSpace > &	F_x_A (SpinCase1 S)
	Form <A\|F\|x> space.

const Ref< OrbitalSpace > &	F_x_p (SpinCase1 S)
	Form <p\|F\|x> space.

const Ref< OrbitalSpace > &	F_x_m (SpinCase1 S)
	Form <m\|F\|x> space.

const Ref< OrbitalSpace > &	F_x_a (SpinCase1 S)
	Form <a\|F\|x> space.

const Ref< OrbitalSpace > &	F_i_P (SpinCase1 S)
	Form <P\|F\|i> space.

const Ref< OrbitalSpace > &	F_i_A (SpinCase1 S)
	Form <A\|F\|i> space.

const Ref< OrbitalSpace > &	F_i_p (SpinCase1 S)
	Form <p\|F\|i> space.

const Ref< OrbitalSpace > &	F_i_m (SpinCase1 S)
	Form <m\|F\|i> space.

const Ref< OrbitalSpace > &	F_i_a (SpinCase1 S)
	Form <a\|F\|i> space.

const Ref< OrbitalSpace > &	F_m_m (SpinCase1 S)
	Form <m\|F\|m> space.

const Ref< OrbitalSpace > &	F_m_a (SpinCase1 S)
	Form <a\|F\|m> space.

const Ref< OrbitalSpace > &	F_m_p (SpinCase1 S)
	Form <p\|F\|m> space.

const Ref< OrbitalSpace > &	F_m_P (SpinCase1 S)
	Form <P\|F\|m> space.

const Ref< OrbitalSpace > &	F_gg_P (SpinCase1 S)
	Form <P\|F\|gg> space.

const Ref< OrbitalSpace > &	F_m_A (SpinCase1 S)
	Form <A\|F\|m> space.

const Ref< OrbitalSpace > &	F_a_a (SpinCase1 S)
	Form <a\|F\|a> space.

const Ref< OrbitalSpace > &	F_a_A (SpinCase1 S)
	Form <A\|F\|a> space.

const Ref< OrbitalSpace > &	F_A_A (SpinCase1 S)
	Form <A\|F\|A> space.

const Ref< OrbitalSpace > &	F_p_P (SpinCase1 S)
	Form <P\|F\|p> space.

const Ref< OrbitalSpace > &	F_p_A (SpinCase1 S)
	Form <A\|F\|p> space.

const Ref< OrbitalSpace > &	F_p_p (SpinCase1 S)
	Form <p\|F\|p> space.

const Ref< OrbitalSpace > &	F_p_m (SpinCase1 S)
	Form <m\|F\|p> space.

const Ref< OrbitalSpace > &	F_p_a (SpinCase1 S)
	Form <a\|F\|p> space.

const Ref< OrbitalSpace > &	F_P_P (SpinCase1 S)
	Form <P\|F\|P> space.

const Ref< OrbitalSpace > &	h_P_P (SpinCase1 S)
	Form <P\|h\|P> space.

const Ref< OrbitalSpace > &	J_x_p (SpinCase1 S)
	Form <p\|J\|x> space.

const Ref< OrbitalSpace > &	J_i_p (SpinCase1 S)
	Form <p\|J\|i> space.

const Ref< OrbitalSpace > &	J_i_P (SpinCase1 S)
	Form <P\|J\|i> space.

const Ref< OrbitalSpace > &	J_P_P (SpinCase1 S)
	Form <P\|J\|P> space.

const Ref< OrbitalSpace > &	gamma_p_p (SpinCase1 S)
	Form <p\|gamma\|p> space.

const Ref< OrbitalSpace > &	gamma_p_p_av ()
	Form spin-average <p\|gamma\|p> space using average (instead of total) rdm.

const Ref< OrbitalSpace > &	gamma_m_m_av ()

const Ref< OrbitalSpace > &	gammaFgamma_p_p (SpinCase1 S)
	Form <p\|gammaFgamma\|p> space.

const Ref< OrbitalSpace > &	gammaFgamma_p_p ()

const Ref< OrbitalSpace > &	Fgamma_p_P (SpinCase1 S)
	Form <P\|Fgamma\|p> space.

const Ref< OrbitalSpace > &	Fgamma_p_P ()
	Form <P\|Fgamma\|p> space using spin-average rdm1.

Ref< OrbitalSpace >	obtensor_p_A (const RefSCMatrix &obtensor, SpinCase1 S)
	Form <A\|obtensor\|p> space obtensor should have the dimension ncabs*norbs.

std::string	transform_label (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< OrbitalSpace > &space3, const Ref< OrbitalSpace > &space4, const std::string &operator_label=std::string()) const
	Generates canonical id for transform. no correlation function included.

std::string	transform_label (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< OrbitalSpace > &space3, const Ref< OrbitalSpace > &space4, unsigned int f12, const std::string &operator_label=std::string()) const
	Generates canonical id for transform. f12 is the index of the correlation function.

std::string	transform_label (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< OrbitalSpace > &space3, const Ref< OrbitalSpace > &space4, unsigned int f12_left, unsigned int f12_right, const std::string &operator_label=std::string()) const
	version of transform_label() applicable when left and right correlation factors differ

void	compute_T2_ (RefSCMatrix &T2, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< OrbitalSpace > &space3, const Ref< OrbitalSpace > &space4, bool antisymmetrize, const std::string &tform_key)
	Compute T2 amplitude in basis <space1, space3 \| space2, space4>. More...

void	compute_F12_ (RefSCMatrix &F12, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< OrbitalSpace > &space3, const Ref< OrbitalSpace > &space4, bool antisymmetrize, const std::vector< std::string > &transform_keys)
	Compute F12 integrals in basis <space1, space3 \| f12 \| space2, space4>. More...

RefSCMatrix	fock (const Ref< OrbitalSpace > &bra_space, const Ref< OrbitalSpace > &ket_space, SpinCase1 S=Alpha, double scale_J=1.0, double scale_K=1.0, double scale_H=1.0, int override_pauli=-1)
	Compute the Fock matrix between bra_ and ket_ spaces of spin S. More...

RefSCMatrix	V_cabs (SpinCase2 spincase2, const Ref< OrbitalSpace > &p, const Ref< OrbitalSpace > &q)
	Compute V intermediates using CABS/CABS+ approach.

RefSCMatrix	V_genref_spinfree (const Ref< OrbitalSpace > &p, const Ref< OrbitalSpace > &q)
	Compute V intermediates in SF-[2]R12.

void	compute_ccr12_1rdm (const RefSCMatrix &T1, const Ref< DistArray4 >(&T2)[NSpinCases2])

const Ref< OrbitalSpaceRegistry > &	orbital_registry () const
	returns the OrbitalSpaceRegistry object

const Ref< AOSpaceRegistry > &	ao_registry () const
	returns the AOSpaceRegistry object

template<typename DataProcess , bool CorrFactorInBra, bool CorrFactorInKet>
void	compute_tbint_tensor (RefSCMatrix &T, TwoBodyOper::type tbint_type, const Ref< OrbitalSpace > &space1_bra, const Ref< OrbitalSpace > &space1_ket, const Ref< OrbitalSpace > &space2_bra, const Ref< OrbitalSpace > &space2_ket, bool antisymmetrize, const std::vector< std::string > &transform_keys)

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.

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

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...

Additional Inherited Members
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)

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 &)

Detailed Description

R12IntEval is the top-level class which computes intermediates occuring in R12 theories.

This class is used by all Wavefunction classes that implement R12 methods.

Member Function Documentation

◆ compute_F12_()

void sc::R12IntEval::compute_F12_	(	RefSCMatrix &	F12,
		const Ref< OrbitalSpace > &	space1,
		const Ref< OrbitalSpace > &	space2,
		const Ref< OrbitalSpace > &	space3,
		const Ref< OrbitalSpace > &	space4,
		bool	antisymmetrize,
		const std::vector< std::string > &	transform_keys
	)

Compute F12 integrals in basis <space1, space3 | f12 | space2, space4>.

Bra (rows) are blocked by correlation function index. AlphaBeta amplitudes are computed. If tform is not given (it should be!), this function will construct a generic transform.

◆ compute_T2_()

void sc::R12IntEval::compute_T2_	(	RefSCMatrix &	T2,
		const Ref< OrbitalSpace > &	space1,
		const Ref< OrbitalSpace > &	space2,
		const Ref< OrbitalSpace > &	space3,
		const Ref< OrbitalSpace > &	space4,
		bool	antisymmetrize,
		const std::string &	tform_key
	)

Compute T2 amplitude in basis <space1, space3 | space2, space4>.

AlphaBeta amplitudes are computed. If tform is not given (it should be!), this function will construct a generic transform.

◆ compute_tbint_tensor()

template<typename DataProcess , bool CorrFactorInBra, bool CorrFactorInKet>

DEPRECATED void sc::R12IntEval::compute_tbint_tensor	(	RefSCMatrix &	T,
		TwoBodyOper::type	tbint_type,
		const Ref< OrbitalSpace > &	space1,
		const Ref< OrbitalSpace > &	space2,
		const Ref< OrbitalSpace > &	space3,
		const Ref< OrbitalSpace > &	space4,
		bool	antisymmetrize,
		const std::vector< std::string > &	tform_keys
	)

compute_tbint_tensor computes a 2-body tensor T using integrals of type tbint_type.

Computed tensor T is added to its previous contents. Class DataProcess defines a static function 'double I2T()' which processes the integrals. Set CorrFactorInBra to true if bra of target tensor depends on correlation function index.

Of course, this ugliness should become constructor/member function of ManyBodyOperator

template parameters: DataProcess – classes in namespace ManyBodyTensors that describe the operator whose matrix elements are needed, e.g. Apply_H0minusE0<sign> CorrFactorInBra, CorrFactorInKet – 'true' if there is a correlation factor.

function parameters: tbint_type – type of tensor to be computed. space1, space2, space3, space4 – index spaces of the tensor in chemist's (Mulliken) notation: ( space1 space2 | space3 space4 ). antisymmetrize – if true, the computed tensor is antisymmetrized. tforms – TwoBodyMOIntsTransform vector (dimension: number of correlation factors) that describes the transformation of the tensor from the AO to the MO space. tbintdescrs – integral descriptor of the tensor to be computed.

◆ contract_tbint_tensors_to_obtensor()

template<typename DataProcess_Bra , typename DataProcess_Ket , bool CorrFactorInBra, bool CorrFactorInKet, bool CorrFactorInInt>

void sc::R12IntEval::contract_tbint_tensors_to_obtensor	(	RefSCMatrix &	T,
		SpinCase2	pairspin,
		TwoBodyTensorInfo	tbtensor_type_bra,
		TwoBodyTensorInfo	tbtensor_type_ket,
		const Ref< OrbitalSpace > &	space1_bra,
		const Ref< OrbitalSpace > &	space1_intb,
		const Ref< OrbitalSpace > &	space2_intb,
		const Ref< OrbitalSpace > &	space3_intb,
		const Ref< OrbitalSpace > &	space1_ket,
		const Ref< OrbitalSpace > &	space1_intk,
		const Ref< OrbitalSpace > &	space2_intk,
		const Ref< OrbitalSpace > &	space3_intk,
		const Ref< mbptr12::TwoParticleContraction > &	tpcontract,
		const std::vector< std::string > &	tformkeys_bra,
		const std::vector< std::string > &	tformkeys_ket
	)

The notation used here is analoguous to that of the routine contract_tbint_tensor. bra and ket integrals come from tforms_bra and tforms_ket. Computed tensor T is added to its previous contents. Class DataProcess_XXX defines a static function 'double I2T()' which processes the integrals. The I2T() functions are implemented as members of classes in the namespace ManyBodyTensors. Set CorrFactorInBra to true if bra of target tensor depends on correlation function index.

Semantics: ranks of internal spaces must match, although the spaces don't have to be the same.

Of course, this ugliness should become function/operator on 2 ManyBodyOperators

template parameters: DataProcessBra, DataProcessKet, – classes in namespace ManyBodyTensors that describe the operator whose matrix elements are needed, e.g. Apply_H0minusE0<sign> CorrFactorInBra, CorrFactorInKet, CorrFactorInInt – 'true' if there is a correlation factor.

function parameters: tbtensor_type_bra, tbtensor_type_ket – type of the first and second tensor. space1_bra – space of the first bra index of the first tensor - external index. space1_intb, space2_intb, space3_intb – space of the first bra and first and second ket index of the first tensor - internal indices. space1_ket – space of the first ket index of the second tensor - external index. space1_intk, space2_intk, space3_intk – space of the first bra and first and second ket index of the second tensor - internal indices. tpcontract – provides information on how the two tensors are to be contracted - see document of class R12Technology::TwoParticleContraction and the classes derived from it. tforms_bra and tforms_ket – TwoBodyMOIntsTransform vectors (dimension: number of correlation factors) that describe the transformation of the bra and ket tensor respectively from the AO MO space. intdescrs_bra and intdescrs_ket – integral descriptors belonging to the bra and ket tensor respectively.

Add $- \bar{r}_{p_{\gamma f\gamma} \alpha}^{rs} t_{rs}^{qp}$ . qp is a triangular index.

References sc::antisymmetrize(), C_CuspConsistent(), sc::DefaultPrintThresholds::diagnostics, sc::Timer::exit(), sc::DefaultPrintThresholds::mostO4, sc::DefaultPrintThresholds::mostO6, sc::MOPairIter::nij(), sc::Ref< T >::null(), sc::ExEnv::out0(), sc::ExEnv::outn(), r12world(), and sc::Timer::set_default().

◆ emp2_cabs_singles()

double sc::R12IntEval::emp2_cabs_singles ( bool vir_cabs_coupling = true )

Returns the CABS singles correction to the MP2 energy.

Parameters

vir_cabs_coupling if true, will couple conventional and CABS T1's, hence the OBS singles correction will not need to be computed separately

◆ fock()

RefSCMatrix sc::R12IntEval::fock	(	const Ref< OrbitalSpace > &	bra_space,
		const Ref< OrbitalSpace > &	ket_space,
		SpinCase1	S = `Alpha`,
		double	scale_J = `1.0`,
		double	scale_K = `1.0`,
		double	scale_H = `1.0`,
		int	override_pauli = `-1`
	)

Compute the Fock matrix between bra_ and ket_ spaces of spin S.

scale_J and scale_K are used to scale Coulomb and exchange contributions, T12IntEval::occ() is used for the occupied spaces.

◆ save_data_state()

void sc::R12IntEval::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::SavableState.

◆ T1_cabs()

const RefSCMatrix& sc::R12IntEval::T1_cabs ( SpinCase1 spin ) const

returns CABS singles amplitudes.

This includes excitations into standard virtuals if this is a correction to MP2, not CCSD. Must call emp2_cabs_singles() BEFORE calling this.

Parameters

spin SpinCase

Returns: the amplitude matrix (MP2: occ by allvirt=vir+CABS; CCSD: occ by CABS)

◆ V_distarray4()

std::vector<Ref<DistArray4> > sc::R12IntEval::V_distarray4	(	SpinCase2	spincase2,
		const Ref< OrbitalSpace > &	p,
		const Ref< OrbitalSpace > &	q
	)

Compute $V_{pq}^{xy} = \frac{1}{2} \bar{g}_{pq}^{\alpha\beta} \bar{R}_{\alpha\beta}^{xy}$ .

See also: R12IntEval::V()

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

src/lib/chemistry/qc/mbptr12/r12int_eval.h
src/lib/chemistry/qc/mbptr12/compute_tbint_tensor.h
src/lib/chemistry/qc/mbptr12/contract_tbint_tensor.h
src/lib/chemistry/qc/mbptr12/contract_tbint_tensors_to_obtensor.h

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