Reads 2-RDM from a text file. More...
|ExternSpinFreeRDMTwo (const std::string &filename, const std::vector< unsigned int > &indexmap, const Ref< OrbitalSpace > &occ_orbs)|
|this assumes that the file reports 2-rdm in the entire occupied space. |
|cannot be obsoleted |
|already computed |
|Ref< OrbitalSpace >||orbs () const|
|the orbital space of spincase s in which the density is reported |
|RefSymmSCMatrix||scmat () const|
|density matrix |
|const Ref< DistArray4 > &||da4 () const|
|density matrix in DistArray4 format |
|Ref< SpinFreeRDM< One > >||rdm_m_1 () const|
|RDM of rank decreased by 1. |
Reads 2-RDM from a text file.
|sc::ExternSpinFreeRDMTwo::ExternSpinFreeRDMTwo||(||const std::string &||filename,|
|const std::vector< unsigned int > &||indexmap,|
|const Ref< OrbitalSpace > &||occ_orbs|
this assumes that the file reports 2-rdm in the entire occupied space.
act_occ_indexmap maps the indices assumed in the file to occupied MPQC orbs