Class MP2R12EnergyUtil provides some misc functions to operate on (blocked) ijxy and xyxy matrices. More...

#include <chemistry/qc/mbptr12/mp2r12_energy_util.h>

Inheritance diagram for sc::MP2R12EnergyUtil_Diag_DifferentSpin:

Public Member Functions
	MP2R12EnergyUtil_Diag_DifferentSpin (const RefSCDimension &oodim, const RefSCDimension &xydim, const RefSCDimension &f12dim, const unsigned int nocc_act)
	oodim is a dimension of ij (active occupied pairs) xydim is a dimension of xy (orbital products used to generate geminal space) f12dim is has rank nf12*nxy.

unsigned int	nrowblks (const RefSCMatrix &A) const
	Number of oo blocks in row dimension of A.

unsigned int	ncolblks (const RefSCMatrix &A) const
	Number of oo blocks in column dimension of A.

unsigned int	nblks (const RefSymmSCMatrix &A) const
	Number of oo blocks in dimension of A.

void	get (unsigned int ij, const RefSCMatrix &A, const RefSCVector &Aij) const
	gets ij block of A

void	get (unsigned int ij, const RefSCMatrix &A, const RefSCMatrix &Aij) const
	gets ij block of A

void	get (unsigned int ij, const RefSymmSCMatrix &A, const RefSymmSCMatrix &Aij) const
	gets ij block of A

void	get (unsigned int ij, const RefDiagSCMatrix &A, const RefDiagSCMatrix &Aij) const
	gets ij block of A

void	put (unsigned int ij, const RefSCMatrix &A, const RefSCVector &Aij) const
	puts ij block into A

void	put (unsigned int ij, const RefSCMatrix &A, const RefSCMatrix &Aij) const
	puts ij block into A

void	put (unsigned int ij, const RefSymmSCMatrix &A, const RefSymmSCMatrix &Aij) const
	puts ij block into A

void	put (unsigned int ij, const RefDiagSCMatrix &A, const RefDiagSCMatrix &Aij) const
	puts ij block into A

void	invert (RefSymmSCMatrix &A) const
	Inverts A in-place.

RefDiagSCMatrix	eigenvalues (const RefSymmSCMatrix &A) const
	Computes eigenvalues of A.

void	diagonalize (const RefSymmSCMatrix &A, RefDiagSCMatrix &evals, RefSCMatrix &evecs) const
	Computes eigenvalues and eigenvectors of A. evals and evecs don't have to be allocated.

void	transform (const RefSymmSCMatrix &B, const RefDiagSCMatrix &A, const RefSCMatrix &U) const
	B = U * A * U.t()

void	solve_linear_system (const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B) const
	Solves A*X = B.

void	solve_linear_system (unsigned int ij, const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B) const

void	times (const RefSymmSCMatrix &A, const RefSCMatrix &x, RefSCMatrix &y) const
	computes y = A x

void	times (unsigned int ij, const RefSymmSCMatrix &A, const RefSCMatrix &x, RefSCMatrix &y) const
	computes y = A x

RefSCVector	dot_product (const RefSCMatrix &A, const RefSCMatrix &B) const
	Computes "dot" product of A and B: tr[i] = sum_j A[j][i] B[j][i].

void	print (const char *label, const RefSCMatrix &A, std::ostream &os=ExEnv::out0()) const
	Prints A.

void	print (const char *label, const RefSymmSCMatrix &A, std::ostream &os=ExEnv::out0()) const
	Prints A.

void	print (const char *label, const RefDiagSCMatrix &A, std::ostream &os=ExEnv::out0()) const
	Prints A.

Public Member Functions inherited from sc::MP2R12EnergyUtil_Diag
	MP2R12EnergyUtil_Diag (const RefSCDimension &oodim, const RefSCDimension &xydim, const RefSCDimension &f12dim, const unsigned int nocc_act)

void	check_dims (const RefSCMatrix &A) const
	Checks if matrix A has proper dimensions. Throw, if not.

void	check_dims (const RefSymmSCMatrix &A) const
	Checks if matrix A has proper dimensions. Throw, if not.

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.

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
	Return 1 if the object is managed. Otherwise return 0.

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

RefCount &	operator= (const RefCount &)

Protected Attributes inherited from sc::MP2R12EnergyUtil_Diag
unsigned int	nocc_act_
	number of active occupied orbitals

RefSCDimension	oodim_
	number of ij pairs

RefSCDimension	xydim_
	number of xy pairs

RefSCDimension	f12dim_
	number of geminals per pair times number of xy pairs

RefSCDimension	gdim_
	number of geminals

unsigned int	nf12_
	number of geminals

Detailed Description

Class MP2R12EnergyUtil provides some misc functions to operate on (blocked) ijxy and xyxy matrices.

If Diag is true, then each xy block is the same size as ij, and ijxy and xyxy blocks are "diagonal". f12-f12 matrix then has nf12 by nf12 blocks, each with diagonal structure.

Constructor & Destructor Documentation

◆ MP2R12EnergyUtil_Diag_DifferentSpin()

sc::MP2R12EnergyUtil_Diag_DifferentSpin::MP2R12EnergyUtil_Diag_DifferentSpin	(	const RefSCDimension &	oodim,
		const RefSCDimension &	xydim,
		const RefSCDimension &	f12dim,
		const unsigned int	nocc_act )

oodim is a dimension of ij (active occupied pairs) xydim is a dimension of xy (orbital products used to generate geminal space) f12dim is has rank nf12*nxy.

nocc_act is the number of active occupied orbitals.

Member Function Documentation

◆ diagonalize()

void sc::MP2R12EnergyUtil_Diag_DifferentSpin::diagonalize	(	const RefSymmSCMatrix &	A,
		RefDiagSCMatrix &	evals,
		RefSCMatrix &	evecs ) const

virtual

Computes eigenvalues and eigenvectors of A. evals and evecs don't have to be allocated.

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MP2R12EnergyUtil_Diag_DifferentSpin()

Member Function Documentation

◆ diagonalize()

◆ dot_product()

◆ eigenvalues()

◆ get() [1/4]

◆ get() [2/4]

◆ get() [3/4]

◆ get() [4/4]

◆ invert()

◆ print() [1/3]

◆ print() [2/3]

◆ print() [3/3]

◆ put() [1/4]

◆ put() [2/4]

◆ put() [3/4]

◆ put() [4/4]

◆ solve_linear_system() [1/2]

◆ solve_linear_system() [2/2]

◆ times() [1/2]

◆ times() [2/2]

◆ transform()