sc_PetiteList (3) - Linux Manuals


sc::PetiteList -


Inherits sc::RefCount.

Public Member Functions

PetiteList (const Ref< GaussianBasisSet > &, const Ref< Integral > &)

Ref< GaussianBasisSet > basis ()

Ref< Integral > integral ()

Ref< PetiteList > clone ()

int nirrep () const

int order () const

int atom_map (int n, int g) const

int shell_map (int n, int g) const

int lambda (int ij) const

int lambda (int i, int j) const

int in_p1 (int n) const

int in_p2 (int ij) const

int in_p2 (int i, int j) const
Same as previous, except for it takes i and j separately.
int in_p4 (int ij, int kl, int i, int j, int k, int l) const

int in_p4 (int i, int j, int k, int l) const
Same as previous, except for doesn't assume ij > kl and recomputes them.
int nfunction (int i) const

int nblocks () const

void print (std::ostream &=ExEnv::out0(), int verbose=1)

RefSCDimension AO_basisdim ()

RefSCDimension SO_basisdim ()

RefSCMatrix r (int g)

SO_block * aotoso_info ()

RefSCMatrix aotoso ()

RefSCMatrix sotoao ()

void symmetrize (const RefSymmSCMatrix &skel, const RefSymmSCMatrix &sym)

RefSymmSCMatrix to_SO_basis (const RefSymmSCMatrix &)

RefSymmSCMatrix to_AO_basis (const RefSymmSCMatrix &)

RefSCMatrix evecs_to_AO_basis (const RefSCMatrix &)

RefSCMatrix evecs_to_SO_basis (const RefSCMatrix &)


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