Computes components of the Fock matrix necessary for high-spin open-shell calculations (e.g. More...

#include <chemistry/qc/lcao/hsoshfcontrib.h>

Inheritance diagram for sc::HSOSHFContribution:

Public Member Functions
	HSOSHFContribution (const Ref< GaussianBasisSet > &f_b1, const Ref< GaussianBasisSet > &f_b2, const Ref< GaussianBasisSet > &p_b, const std::string &fockbuildmatrixtype)

	HSOSHFContribution (const HSOSHFContribution &)

Ref< FockContribution >	clone ()

void	contrib_e_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)
	Compute the Coulomb contribution applying no two electron integral permutations. More...

void	contrib_e_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)
	Compute the exchange contribution applying no two electron integral permutations. More...

void	contrib_p12_p13p24_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)

void	contrib_p12_p13p24_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)

void	contrib_p34_p13p24_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)

void	contrib_p34_p13p24_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)

void	contrib_p12_p34_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)

void	contrib_p12_p34_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)

void	contrib_p34_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)

void	contrib_p34_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)

void	contrib_p13p24_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)

void	contrib_p13p24_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)

void	contrib_all_J (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)
	Compute the Coulomb contribution applying all two electron integral permutations. More...

void	contrib_all_K (double factor, int I, int J, int K, int L, int nI, int nJ, int nK, int nL, const double *RESTRICT buf)
	Compute the exchange contribution applying all two electron integral permutations. More...

Public Member Functions inherited from sc::GenericFockContribution
double *	jmat_shell_block (int i, int I, int J)

bool	jmat_symmetric (int i) const

double *	kmat_shell_block (int i, int I, int J)

bool	kmat_symmetric (int i) const

const double *	pmat_shell_block (int i, int I, int J)

double *	jmat_block (int i, int I, int J)

double *	kmat_block (int i, int I, int J)

const double *	pmat_block (int i, int I, int J)

Ref< ThreadLock > &	get_lock (int i, int Ish, int Jsh)

double *	alloc_scratch (int size)

void	free_scratch (double *data)

void	set_fmat (int i, const RefSCMatrix &)

void	set_fmat (int i, const RefSymmSCMatrix &)

void	set_jmat (int i, const RefSCMatrix &)

void	set_jmat (int i, const RefSymmSCMatrix &)

void	set_kmat (int i, const RefSCMatrix &)

void	set_kmat (int i, const RefSymmSCMatrix &)

void	set_pmat (int i, const RefSymmSCMatrix &)

void	copy_matrices (int unique_id)
	Copy matrices to allow multiple threads to coexist.

void	accum (const Ref< FockContribution > &)
	Sum the Fock matrix contributions from different threads. More...

void	accum_remote (const Ref< MessageGrp > &)
	Sum the Fock matrix contributions from different processors. More...

void	update ()
	Push the internal Fock matrix data back into the original object.

signed char *	compute_pmax () const
	Compute the maximum of the density in each block. More...

void	activate ()

void	sync ()

void	deactivate ()

void	prefetch_blocks (int I, int J, int ifetch, int nfetch)

void	finish_prefetch_blocks ()

void	set_fockblocks (const Ref< FockBlocks > &blocks_f1, const Ref< FockBlocks > &blocks_f2, const Ref< FockBlocks > &blocks_p)

void	flush ()

const Ref< FockBuildMatrix > &	jmat (int i)

const Ref< FockBuildMatrix > &	kmat (int i)

const Ref< FockBuildMatrix > &	pmat (int i)

bool	use_shell_blocks () const

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

double	nint () const

double &	nint ()

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
Protected Member Functions inherited from sc::GenericFockContribution
FockBuildMatrix *	fockbuildmatrix (int matrix, const std::string &type, const Ref< MessageGrp > &msg, const Ref< FockBuildAMG > &)

	GenericFockContribution (int nfmat, int npmat, const Ref< GaussianBasisSet > &f_b1, const Ref< GaussianBasisSet > &f_b2, const Ref< GaussianBasisSet > &p_b, const std::string &fockbuildmatrixtype)

void	pmax_contrib (const Ref< FockBuildMatrix > &mat, signed char *pmax) const

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

RefCount &	operator= (const RefCount &)

Protected Attributes inherited from sc::GenericFockContribution
int	nfmat_

std::vector< Ref< FockBuildMatrix > >	jmats_
	the number of Fock matrices

std::vector< Ref< FockBuildMatrix > >	kmats_

std::vector< bool >	k_is_j_

int	npmat_

std::vector< Ref< FockBuildMatrix > >	pmats_
	the number of density matrices

Ref< GaussianBasisSet >	f_b1_

Ref< GaussianBasisSet >	f_b2_

Ref< GaussianBasisSet >	p_b_

bool	f_b1_equiv_f_b2

int	nlocks_

std::vector< Ref< ThreadLock > >	locks_

std::string	fockbuildmatrixtype_

bool	use_shell_blocks_

Ref< FockBuildAMG >	fbamg_

Protected Attributes inherited from sc::FockContribution
double	nint_

Detailed Description

Computes components of the Fock matrix necessary for high-spin open-shell calculations (e.g.

HSOSSCF and UnrestrictedSCF). Requires as input two density matrices P: P(0) is the total density and P(1) is the spin density (P(alpha) - P(beta)). Spin density is only used to compute a contribution to the exchange matrix. The resulting matrices can then be combined to produce alpha and beta components of J, K, and F matrices matrices as follows: J(alpha) = J(beta) = J(0), K(alpha) = K(0) + K(1), K(beta) = K(0) - K(1), F(alpha) = F(0) + F(1), F(beta) = F(0) - F(1). The corresponding closed-shell (F(c)) and open-shell (F(o)) matrices used in HSOSSCF can be obtained as follows: F(o) = F(alpha), F(c) = (F(alpha) + F(beta))/2.

Output matrices are in AO basis. If f_b1 == f_b2 then the output is the skeleton AO matrix that needs to be symmetrized with PetiteList, else the output is the full AO matrix.

Member Function Documentation

◆ contrib_all_J()

void sc::HSOSHFContribution::contrib_all_J	(	double	factor,
		int	I,
		int	J,
		int	K,
		int	L,
		int	nI,
		int	nJ,
		int	nK,
		int	nL,
		const double *RESTRICT	buf
	)

virtual

Compute the Coulomb contribution applying all two electron integral permutations.

I, J, K, and L indices must all be unique.

Implements sc::FockContribution.

◆ contrib_all_K()

void sc::HSOSHFContribution::contrib_all_K	(	double	factor,
		int	I,
		int	J,
		int	K,
		int	L,
		int	nI,
		int	nJ,
		int	nK,
		int	nL,
		const double *RESTRICT	buf
	)

virtual

Compute the exchange contribution applying all two electron integral permutations.

I, J, K, and L indices must all be unique.

Implements sc::FockContribution.

◆ contrib_e_J()

void sc::HSOSHFContribution::contrib_e_J	(	double	factor,
		int	I,
		int	J,
		int	K,
		int	L,
		int	nI,
		int	nJ,
		int	nK,
		int	nL,
		const double *RESTRICT	buf
	)

virtual

Compute the Coulomb contribution applying no two electron integral permutations.

The integrals in buf are the full redundant set (nI*nJ*nK*nL integrals). The computes only the Coulomb contribution to the Fock matrix.

Implements sc::FockContribution.

◆ contrib_e_K()

void sc::HSOSHFContribution::contrib_e_K	(	double	factor,
		int	I,
		int	J,
		int	K,
		int	L,
		int	nI,
		int	nJ,
		int	nK,
		int	nL,
		const double *RESTRICT	buf
	)

virtual

Compute the exchange contribution applying no two electron integral permutations.

The integrals in buf are the full redundant set (nI*nJ*nK*nL integrals). The computes only the Coulomb contribution to the Fock matrix.

Implements sc::FockContribution.

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

src/lib/chemistry/qc/lcao/hsoshfcontrib.h

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ contrib_all_J()

◆ contrib_all_K()

◆ contrib_e_J()

◆ contrib_e_K()