sc::MP2R12EnergyUtil_Diag_DifferentSpin Class Reference

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:

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List of all members.

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.

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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.

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Constructor & Destructor Documentation

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.

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

• src/lib/chemistry/qc/mbptr12/mp2r12_energy_util.h