Searched refs:rdm2t (Results 1 – 5 of 5) sorted by relevance
| /dports/science/bagel/bagel-1.2.2/src/grad/ |
| H A D | cpcasscf.cc | 455 shared_ptr<const RDM<2>> rdm2t; in compute_amat() local
456 tie(rdm1t, rdm2t) = fci_->compute_rdm12_av_from_dvec(zvec, dvec, o); in compute_amat()
463 shared_ptr<RDM<2>> rdm2 = rdm2t->clone(); in compute_amat()
466 blas::ax_plus_y_n(0.5, rdm2t->element_ptr(0,0,j,i), nact*nact, rdm2->element_ptr(0,0,j,i)); in compute_amat()
467 blas::ax_plus_y_n(0.5, rdm2t->element_ptr(0,0,i,j), nact*nact, rdm2->element_ptr(0,0,j,i)); in compute_amat()
|
| /dports/science/bagel/bagel-1.2.2/src/ci/fci/ |
| H A D | distfci_rdm.cc | 185 auto rdm2t = group(group(*rdm2, 2,4), 0,2); in compute_rdm12_last_step() local
186 btas::contract(1.0, *dbra_data, {1,0}, *dket_data, {1,2}, 0.0, rdm2t, {0,2}); in compute_rdm12_last_step()
|
| H A D | fci_rdm.cc | 142 auto rdm2t = group(group(*rdm2, 2,4), 0,2); in compute_rdm12_last_step() local
143 btas::contract(1.0, dbrav, {1,0}, dketv, {1,2}, 0.0, rdm2t, {0,2}); in compute_rdm12_last_step()
|
| /dports/science/bagel/bagel-1.2.2/src/smith/ |
| H A D | spinfreebase.cc | 324 auto rdm2t = fill_block<4,double>(rdm2, vector<int>(4,nclo), vector<IndexRange>(4,active_)); in feed_rdm_denom() local
330 rdm2all_->emplace(jst, ist, rdm2t); in feed_rdm_denom()
414 …auto rdm2t = fill_block<4,complex<double>>(rdm2x, vector<int>(4,nclo*2), vector<IndexRange>(4,acti… in feed_rdm_denom() local
435 …auto rdm2t = fill_block<4,complex<double>,ZRDM<2>>(rdm2x, vector<int>(4,nclo*2), vector<IndexRange… in feed_rdm_denom() local
441 rdm2all_->emplace(ist, jst, rdm2t); in feed_rdm_denom()
|
| H A D | caspt2grad.cc | 234 shared_ptr<const RDM<2>> rdm2t; in compute_gradient() local
235 tie(rdm1t, rdm2t) = ref_->rdm12(jst, ist, /*recompute*/true); in compute_gradient()
237 d20ms_->ax_plus_y(ims*jms, *rdm2t); in compute_gradient()
|