madness::permutation Struct Reference

permutations in physisists notation: <ij | kl> = (ik | jl), loop over ik<jl More...

Public Member Functions
	permutation (int i, int j, int k, int l)
std::vector< permutation >	make_all_eri_permutations () const
std::vector< permutation >	make_all_tau_permutations () const
	<\tau_{ij} | \tau_{kl}> = <\tau_{ji} | \tau_{lk}> = <\tau_{kl} | \tau_{ij}>= <\tau_{lk} | \tau_{ji}> More...
bool	operator!= (const permutation &other) const
bool	operator< (const permutation &other) const
bool	operator== (const permutation &other) const

Static Public Member Functions
static std::vector< permutation >	remove_duplicates (std::vector< permutation > v)

Public Attributes
int	i
int	j
int	k
int	l

Detailed Description

permutations in physisists notation: <ij | kl> = (ik | jl), loop over ik<jl

std::vector<permutation> all_permutations; for (int ik=0; ik<npair(); ++ik) { for (int jl=ik; jl<npair(); ++jl) { auto [i,k]=ij_to_i_and_j(ik); auto [j,l]=ij_to_i_and_j(jl); permutation p(i,j,k,l); auto perms=p.make_all_permutations(); for (const auto& p:perms) all_permutations.push_back(p); int number_of_unique_permutations=perms.size(); print("ij, kl, i, j, k, l",ik,jl," -- ", i,j,k,l," - ",perms.size(),perms); } }

Constructor & Destructor Documentation

permutation()

madness::permutation::permutation ( int  i, int  j, int  k, int  l  )

inline

Member Function Documentation

make_all_eri_permutations()

std::vector<permutation> madness::permutation::make_all_eri_permutations ( ) const

inline

References i, j, k, l, and remove_duplicates().

make_all_tau_permutations()

std::vector<permutation> madness::permutation::make_all_tau_permutations ( ) const

inline

<\tau_{ij} | \tau_{kl}> = <\tau_{ji} | \tau_{lk}> = <\tau_{kl} | \tau_{ij}>= <\tau_{lk} | \tau_{ji}>

References i, j, k, l, and remove_duplicates().

Referenced by madness::MP3::compute_mp3_ef(), and madness::MP3::compute_mp3_ef_with_permutational_symmetry().

operator!=()

bool madness::permutation::operator!= ( const permutation &  other ) const

inline

operator<()

bool madness::permutation::operator< ( const permutation &  other ) const

inline

References i, j, k, and l.

operator==()

bool madness::permutation::operator== ( const permutation &  other ) const

inline

References i, j, k, and l.

remove_duplicates()

static std::vector<permutation> madness::permutation::remove_duplicates ( std::vector< permutation >  v )

inlinestatic

References a, b, and v.

Referenced by madness::MP3::compute_mp3_ef_with_permutational_symmetry(), make_all_eri_permutations(), and make_all_tau_permutations().

Member Data Documentation

i

int madness::permutation::i

Referenced by make_all_eri_permutations(), make_all_tau_permutations(), operator<(), and operator==().

j

int madness::permutation::j

Referenced by make_all_eri_permutations(), make_all_tau_permutations(), operator<(), and operator==().

k

int madness::permutation::k

Referenced by make_all_eri_permutations(), make_all_tau_permutations(), operator<(), and operator==().

l

int madness::permutation::l

Referenced by make_all_eri_permutations(), make_all_tau_permutations(), operator<(), and operator==().

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

• mp3.cc