void Onepdm_container::store_npdm_elements( const std::vector< std::pair< std::vector<int>, double > > & new_spin_orbital_elements)
{
assert( new_spin_orbital_elements.size() == 2 );
Onepdm_permutations perm;
std::vector< std::pair< std::vector<int>, double > > spin_batch;
// Work with the non-redundant elements only, and get all unique spin-permutations as a by-product
perm.process_new_elements( new_spin_orbital_elements, nonredundant_elements, spin_batch );
update_full_spin_array( spin_batch );
update_full_spatial_array( spin_batch );
}
void Onepdm_container::store_npdm_elements( const std::vector< std::pair< std::vector<int>, double > > & new_spin_orbital_elements)
{
Onepdm_permutations perm;
if(dmrginp.spinAdapted())
{
std::vector< std::pair< std::vector<int>, double > > spatial_batch;
perm.get_spatial_batch(new_spin_orbital_elements,spatial_batch);
update_full_spatial_array(spatial_batch);
if( store_full_spin_array_)
{
std::vector< std::pair< std::vector<int>, double > > spin_batch;
perm.process_new_elements( new_spin_orbital_elements, nonredundant_elements, spin_batch );
update_full_spin_array( spin_batch );
}
}
else{
std::vector< std::pair< std::vector<int>, double > > spin_batch;
perm.process_new_elements( new_spin_orbital_elements, nonredundant_elements, spin_batch );
update_full_spin_array( spin_batch );
}
}