Psi4
Public Member Functions | Private Attributes | List of all members
psi::FrozenCoreAndFockUnrestrictedFunctor Class Reference

#include <integraltransform_functors.h>

Public Member Functions

 FrozenCoreAndFockUnrestrictedFunctor (const double *Da, const double *Db, const double *FzDa, const double *FzDb, double *Fa, double *Fb, double *Fza, double *Fzb)
 
void operator() (int pabs, int qabs, int rabs, int sabs, int psym, int prel, int qsym, int qrel, int rsym, int rrel, int ssym, int srel, double value)
 

Private Attributes

const double * Da_
 The alpha density matrix (stored as a lower triangular array) More...
 
const double * Db_
 The beta density matrix (stored as a lower triangular array) More...
 
const double * FzDa_
 The alpha frozen core density matrix (stored as a lower triangular array) More...
 
const double * FzDb_
 The beta frozen core density matrix (stored as a lower triangular array) More...
 
double * Fa_
 The alpha Fock matrix (stored as a lower triangular array) More...
 
double * Fb_
 The beta Fock matrix (stored as a lower triangular array) More...
 
double * Fza_
 The alpha frozen core operator (stored as a lower triangular array) More...
 
double * Fzb_
 The beta frozen core operator (stored as a lower triangular array) More...
 
int al [8]
 Some temporary arrays for handling permutations. More...
 
int bl [8]
 
int cl [8]
 
int dl [8]
 
int dum
 
int found
 

Constructor & Destructor Documentation

psi::FrozenCoreAndFockUnrestrictedFunctor::FrozenCoreAndFockUnrestrictedFunctor ( const double *  Da,
const double *  Db,
const double *  FzDa,
const double *  FzDb,
double *  Fa,
double *  Fb,
double *  Fza,
double *  Fzb 
)
inline

Member Function Documentation

void psi::FrozenCoreAndFockUnrestrictedFunctor::operator() ( int  pabs,
int  qabs,
int  rabs,
int  sabs,
int  psym,
int  prel,
int  qsym,
int  qrel,
int  rsym,
int  rrel,
int  ssym,
int  srel,
double  value 
)
inline

Member Data Documentation

int psi::FrozenCoreAndFockUnrestrictedFunctor::al[8]
private

Some temporary arrays for handling permutations.

int psi::FrozenCoreAndFockUnrestrictedFunctor::bl[8]
private
int psi::FrozenCoreAndFockUnrestrictedFunctor::cl[8]
private
const double* psi::FrozenCoreAndFockUnrestrictedFunctor::Da_
private

The alpha density matrix (stored as a lower triangular array)

const double* psi::FrozenCoreAndFockUnrestrictedFunctor::Db_
private

The beta density matrix (stored as a lower triangular array)

int psi::FrozenCoreAndFockUnrestrictedFunctor::dl[8]
private
int psi::FrozenCoreAndFockUnrestrictedFunctor::dum
private
double* psi::FrozenCoreAndFockUnrestrictedFunctor::Fa_
private

The alpha Fock matrix (stored as a lower triangular array)

double* psi::FrozenCoreAndFockUnrestrictedFunctor::Fb_
private

The beta Fock matrix (stored as a lower triangular array)

int psi::FrozenCoreAndFockUnrestrictedFunctor::found
private
double* psi::FrozenCoreAndFockUnrestrictedFunctor::Fza_
private

The alpha frozen core operator (stored as a lower triangular array)

double* psi::FrozenCoreAndFockUnrestrictedFunctor::Fzb_
private

The beta frozen core operator (stored as a lower triangular array)

const double* psi::FrozenCoreAndFockUnrestrictedFunctor::FzDa_
private

The alpha frozen core density matrix (stored as a lower triangular array)

const double* psi::FrozenCoreAndFockUnrestrictedFunctor::FzDb_
private

The beta frozen core density matrix (stored as a lower triangular array)


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