psi4 / psi4

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src/psi4/cc/ccdensity/x_Gijab.cc src/psi4/cc/ccdensity/x_Gijab_uhf.cc src/psi4/cc/ccdensity/x_xi2.cc src/psi4/cc/ccdensity/Gijab_UHF.cc src/psi4/cc/ccdensity/Iai.cc src/psi4/cc/ccdensity/Gijab_ROHF.cc src/psi4/cc/ccdensity/Iij.cc src/psi4/cc/ccdensity/Gciab.cc src/psi4/cc/ccdensity/x_xi2_uhf.cc src/psi4/cc/ccdensity/x_Gciab.cc src/psi4/cc/ccdensity/Gijka.cc src/psi4/cc/ccdensity/x_Gijka.cc src/psi4/cc/ccdensity/x_Gijka_uhf.cc src/psi4/cc/ccdensity/ltdensity.cc src/psi4/cc/ccdensity/Gibja.cc src/psi4/cc/ccdensity/x_oe_intermediates_rhf.cc src/psi4/cc/ccdensity/Iab.cc src/psi4/cc/ccdensity/x_te_intermediates_rhf.cc src/psi4/cc/ccdensity/cache.cc src/psi4/cc/ccdensity/x_Gibja.cc src/psi4/cc/ccdensity/Iia.cc src/psi4/cc/ccdensity/x_Gibja_uhf.cc src/psi4/cc/ccdensity/ex_tdensity_intermediates.cc src/psi4/cc/ccdensity/x_oe_intermediates.cc src/psi4/cc/ccdensity/ltdensity_intermediates.cc src/psi4/cc/ccdensity/x_te_intermediates.cc src/psi4/cc/ccdensity/fold_UHF.cc src/psi4/cc/ccdensity/fold_ROHF.cc src/psi4/cc/ccdensity/x_xi1.cc src/psi4/cc/ccdensity/Gijab_RHF.cc src/psi4/cc/ccdensity/x_Gciab_uhf.cc src/psi4/cc/ccdensity/x_xi1_uhf.cc src/psi4/cc/ccdensity/onepdm.cc src/psi4/cc/ccdensity/setup_LR.cc src/psi4/cc/ccdensity/x_xi_intermediates.cc src/psi4/cc/ccdensity/x_xi1_connected.cc src/psi4/cc/ccdensity/rtdensity.cc src/psi4/cc/ccdensity/dump_UHF.cc src/psi4/cc/ccdensity/x_xi2_rhf.cc src/psi4/cc/ccdensity/ccdensity.cc src/psi4/cc/ccdensity/build_ex_tdensity.cc src/psi4/cc/ccdensity/ex_td_setup.cc src/psi4/cc/ccdensity/td_setup.cc src/psi4/cc/ccdensity/deanti_UHF.cc src/psi4/cc/ccdensity/fold_RHF.cc src/psi4/cc/ccdensity/deanti_ROHF.cc src/psi4/cc/ccdensity/energy_UHF.cc src/psi4/cc/ccdensity/zero_pdm.cc src/psi4/cc/ccdensity/energy_ROHF.cc src/psi4/cc/ccdensity/get_moinfo.cc src/psi4/cc/ccdensity/V.cc src/psi4/cc/ccdensity/x_xi1_rhf.cc src/psi4/cc/ccdensity/ex_oscillator_strength.cc src/psi4/cc/ccdensity/x_onepdm_uhf.cc src/psi4/cc/ccdensity/norm.cc src/psi4/cc/ccdensity/oscillator_strength.cc src/psi4/cc/ccdensity/lag.cc src/psi4/cc/ccdensity/x_onepdm.cc src/psi4/cc/ccdensity/build_A_ROHF.cc src/psi4/cc/ccdensity/get_rho_params.cc src/psi4/cc/ccdensity/build_X.cc src/psi4/cc/ccdensity/x_Gabcd.cc src/psi4/cc/ccdensity/x_V.cc src/psi4/cc/ccdensity/ex_sort_td_uhf.cc src/psi4/cc/ccdensity/x_Gijkl.cc src/psi4/cc/ccdensity/deanti_RHF.cc src/psi4/cc/ccdensity/sortone_UHF.cc src/psi4/cc/ccdensity/energy_RHF.cc src/psi4/cc/ccdensity/sortone_ROHF.cc src/psi4/cc/ccdensity/ex_rotational_strength.cc src/psi4/cc/ccdensity/ex_sort_td_rohf.cc src/psi4/cc/ccdensity/rotational_strength.cc src/psi4/cc/ccdensity/sort_rtd_uhf.cc src/psi4/cc/ccdensity/sort_ltd_uhf.cc src/psi4/cc/ccdensity/file_build.cc src/psi4/cc/ccdensity/sortI_UHF.cc src/psi4/cc/ccdensity/sort_ltd_rohf.cc src/psi4/cc/ccdensity/sort_rtd_rohf.cc src/psi4/cc/ccdensity/G.cc src/psi4/cc/ccdensity/build_A_UHF.cc src/psi4/cc/ccdensity/sortI_ROHF.cc src/psi4/cc/ccdensity/dump_ROHF.cc src/psi4/cc/ccdensity/relax_I_ROHF.cc src/psi4/cc/ccdensity/build_Z_UHF.cc src/psi4/cc/ccdensity/relax_I_UHF.cc src/psi4/cc/ccdensity/get_td_params.cc src/psi4/cc/ccdensity/idx_permute.cc src/psi4/cc/ccdensity/Gabcd.cc src/psi4/cc/ccdensity/build_Z_ROHF.cc src/psi4/cc/ccdensity/classify.cc src/psi4/cc/ccdensity/sortone_RHF.cc src/psi4/cc/ccdensity/relax_D.cc src/psi4/cc/ccdensity/relax_I_RHF.cc src/psi4/cc/ccdensity/get_params.cc src/psi4/cc/ccdensity/sortI_RHF.cc src/psi4/cc/ccdensity/Gijkl.cc src/psi4/cc/ccdensity/dump_RHF.cc src/psi4/cc/ccdensity/kinetic.cc src/psi4/cc/ccdensity/build_A_RHF.cc src/psi4/cc/ccdensity/V_cc2.cc src/psi4/cc/ccdensity/distribute.cc src/psi4/cc/ccdensity/x_xi_check.cc src/psi4/cc/ccdensity/get_frozen.cc src/psi4/cc/ccdensity/ael.cc src/psi4/cc/ccdensity/transL.cc src/psi4/cc/ccdensity/transp.cc src/psi4/cc/ccdensity/transdip.cc src/psi4/cc/ccdensity/build_Z_RHF.cc src/psi4/cc/ccdensity/add_ref_ROHF.cc src/psi4/cc/ccdensity/td_cleanup.cc src/psi4/cc/ccdensity/add_ref_UHF.cc src/psi4/cc/ccdensity/add_ref.cc src/psi4/cc/ccdensity/ex_td_cleanup.cc src/psi4/cc/ccdensity/ex_tdensity.cc src/psi4/cc/ccdensity/ex_td_print.cc src/psi4/cc/ccdensity/add_ref_RHF.cc src/psi4/cc/ccdensity/td_print.cc src/psi4/cc/ccdensity/tdensity.cc src/psi4/cc/ccdensity/add_core_ROHF.cc src/psi4/cc/ccdensity/fold.cc src/psi4/cc/ccdensity/Gijab.cc src/psi4/cc/ccdensity/relax_I.cc src/psi4/cc/ccdensity/deanti.cc src/psi4/cc/ccdensity/energy.cc src/psi4/cc/ccdensity/build_A.cc src/psi4/cc/ccdensity/sortone.cc src/psi4/cc/ccdensity/build_Z.cc src/psi4/cc/ccdensity/sortI.cc src/psi4/cc/ccdensity/twopdm.cc src/psi4/cc/ccdensity/idx_error.cc src/psi4/cc/ccdensity/globals.h src/psi4/cc/ccdensity/Params.h src/psi4/cc/ccdensity/MOInfo.h src/psi4/cc/ccenergy/priority.cc src/psi4/cc/ccenergy/cc3_Wabei.cc src/psi4/cc/ccenergy/cache.cc src/psi4/cc/ccenergy/Wmbej.cc src/psi4/cc/ccenergy/rotate.cc src/psi4/cc/ccenergy/ccenergy.cc src/psi4/cc/ccenergy/cc2_Wmbij.cc src/psi4/cc/ccenergy/BT2_AO.cc src/psi4/cc/ccenergy/cc3_Wmbij.cc src/psi4/cc/ccenergy/CT2.cc src/psi4/cc/ccenergy/cc2_Wabei.cc src/psi4/cc/ccenergy/WmbejT2.cc src/psi4/cc/ccenergy/Fae.cc src/psi4/cc/ccenergy/t1.cc src/psi4/cc/ccenergy/cc2_Wmnij.cc src/psi4/cc/ccenergy/tau.cc src/psi4/cc/ccenergy/taut.cc src/psi4/cc/ccenergy/diis_UHF.cc src/psi4/cc/ccenergy/cc3_Wmnij.cc src/psi4/cc/ccenergy/get_moinfo.cc src/psi4/cc/ccenergy/diis_ROHF.cc src/psi4/cc/ccenergy/Fmi.cc src/psi4/cc/ccenergy/t1_ijab.cc src/psi4/cc/ccenergy/converged.cc src/psi4/cc/ccenergy/BT2.cc src/psi4/cc/ccenergy/cc3_Wmnie.cc src/psi4/cc/ccenergy/cc3_Wamef.cc src/psi4/cc/ccenergy/fock_build.cc src/psi4/cc/ccenergy/form_df_ints.cc src/psi4/cc/ccenergy/amp_write.cc src/psi4/cc/ccenergy/Wmnij.cc src/psi4/cc/ccenergy/local.cc src/psi4/cc/ccenergy/get_params.cc src/psi4/cc/ccenergy/FT2.cc src/psi4/cc/ccenergy/cc3.cc src/psi4/cc/ccenergy/pair_energies.cc src/psi4/cc/ccenergy/lmp2.cc src/psi4/cc/ccenergy/diis_RHF.cc src/psi4/cc/ccenergy/init_amps.cc src/psi4/cc/ccenergy/mp2_energy.cc src/psi4/cc/ccenergy/cc2_fmiT2.cc src/psi4/cc/ccenergy/cc2_WmbijT2.cc src/psi4/cc/ccenergy/cc2_faeT2.cc src/psi4/cc/ccenergy/cc2_WabeiT2.cc src/psi4/cc/ccenergy/ET2.cc src/psi4/cc/ccenergy/d1diag.cc src/psi4/cc/ccenergy/analyze.cc src/psi4/cc/ccenergy/energy.cc src/psi4/cc/ccenergy/ZT2.cc src/psi4/cc/ccenergy/FT2_cc2.cc src/psi4/cc/ccenergy/new_d1diag.cc src/psi4/cc/ccenergy/sort_amps.cc src/psi4/cc/ccenergy/FmitT2.cc src/psi4/cc/ccenergy/AO_contribute.cc src/psi4/cc/ccenergy/FaetT2.cc src/psi4/cc/ccenergy/diagnostic.cc src/psi4/cc/ccenergy/Z.cc src/psi4/cc/ccenergy/Fme.cc src/psi4/cc/ccenergy/spinad_amps.cc src/psi4/cc/ccenergy/WmnijT2.cc src/psi4/cc/ccenergy/dijabT2.cc src/psi4/cc/ccenergy/d2diag.cc src/psi4/cc/ccenergy/halftrans.cc src/psi4/cc/ccenergy/denom.cc src/psi4/cc/ccenergy/tsave.cc src/psi4/cc/ccenergy/diis.cc src/psi4/cc/ccenergy/t2.cc src/psi4/cc/ccenergy/cc2_WabijT2.cc src/psi4/cc/ccenergy/DT2.cc src/psi4/cc/ccenergy/cc2_t2.cc src/psi4/cc/ccenergy/status.cc src/psi4/cc/ccenergy/update.cc src/psi4/cc/ccenergy/Local.h src/psi4/cc/ccenergy/Params.h src/psi4/cc/ccenergy/MOInfo.h src/psi4/cc/cchbar/Wabij.cc src/psi4/cc/cchbar/Wmbij.cc src/psi4/cc/cchbar/Wabei_ROHF.cc src/psi4/cc/cchbar/Fai.cc src/psi4/cc/cchbar/Wmbej.cc src/psi4/cc/cchbar/cache.cc src/psi4/cc/cchbar/F.cc src/psi4/cc/cchbar/cc3_HET1.cc src/psi4/cc/cchbar/purge.cc src/psi4/cc/cchbar/Wabei_RHF.cc src/psi4/cc/cchbar/cc2_Zmbej.cc src/psi4/cc/cchbar/cc2_Wmbej.cc src/psi4/cc/cchbar/cc2_Wmbij.cc src/psi4/cc/cchbar/cc2_Wabei.cc src/psi4/cc/cchbar/norm_HET1.cc src/psi4/cc/cchbar/taut.cc src/psi4/cc/cchbar/Wabei_ABAB_UHF.cc src/psi4/cc/cchbar/tau.cc src/psi4/cc/cchbar/Wabei_AAAA_UHF.cc src/psi4/cc/cchbar/Wabei_BBBB_UHF.cc src/psi4/cc/cchbar/Wabei_BABA_UHF.cc src/psi4/cc/cchbar/Wmnie.cc src/psi4/cc/cchbar/HET1_Wabef.cc src/psi4/cc/cchbar/Wamef.cc src/psi4/cc/cchbar/get_moinfo.cc src/psi4/cc/cchbar/cchbar.cc src/psi4/cc/cchbar/reference.cc src/psi4/cc/cchbar/Wabei_RHF_FT2_a.cc src/psi4/cc/cchbar/sort_amps.cc src/psi4/cc/cchbar/Wabei.cc src/psi4/cc/cchbar/get_params.cc src/psi4/cc/cchbar/status.cc src/psi4/cc/cchbar/globals.h src/psi4/cc/cchbar/Params.h src/psi4/cc/cchbar/MOInfo.h src/psi4/cc/cctriples/T3_UHF_ABC.cc src/psi4/cc/cctriples/T3_grad_RHF.cc src/psi4/cc/cctriples/T3_grad_UHF_BBA.cc src/psi4/cc/cctriples/T3_grad_UHF_AAB.cc src/psi4/cc/cctriples/cache.cc src/psi4/cc/cctriples/ET_RHF.cc src/psi4/cc/cctriples/ET_UHF_AAB.cc src/psi4/cc/cctriples/ET_UHF_ABB.cc src/psi4/cc/cctriples/EaT_RHF.cc src/psi4/cc/cctriples/ET_UHF_BBB.cc src/psi4/cc/cctriples/ET_UHF_AAA.cc src/psi4/cc/cctriples/T3_UHF_AAA.cc src/psi4/cc/cctriples/T3_UHF_AAB.cc src/psi4/cc/cctriples/test_abc_loops.cc src/psi4/cc/cctriples/ET_AAA.cc src/psi4/cc/cctriples/ET_BBB.cc src/psi4/cc/cctriples/ET_AAB.cc src/psi4/cc/cctriples/ET_ABB.cc src/psi4/cc/cctriples/T3_grad_UHF_BBB.cc src/psi4/cc/cctriples/T3_grad_UHF_AAA.cc src/psi4/cc/cctriples/count_ijk.cc src/psi4/cc/cctriples/get_moinfo.cc src/psi4/cc/cctriples/triples.cc src/psi4/cc/cctriples/transpose_integrals.cc src/psi4/cc/cctriples/globals.h src/psi4/cc/cctriples/Params.h src/psi4/cc/cctriples/MOInfo.h src/psi4/cc/cceom/cc3_HC1.cc src/psi4/cc/cceom/diag.cc src/psi4/cc/cceom/cache.cc src/psi4/cc/cceom/diagSS.cc src/psi4/cc/cceom/cc3_HC1ET1.cc src/psi4/cc/cceom/sigmaCC3.cc src/psi4/cc/cceom/WabefDD.cc src/psi4/cc/cceom/rzero.cc src/psi4/cc/cceom/WmnefDD.cc src/psi4/cc/cceom/amp_write.cc src/psi4/cc/cceom/WmbejDD.cc src/psi4/cc/cceom/form_diagonal.cc src/psi4/cc/cceom/restart.cc src/psi4/cc/cceom/precondition.cc src/psi4/cc/cceom/local.cc src/psi4/cc/cceom/FDD.cc src/psi4/cc/cceom/WbmfeDS.cc src/psi4/cc/cceom/cc2_sigma.cc src/psi4/cc/cceom/WnmjeDS.cc src/psi4/cc/cceom/norm_HC1.cc src/psi4/cc/cceom/get_moinfo.cc src/psi4/cc/cceom/overlap.cc src/psi4/cc/cceom/WabejDS.cc src/psi4/cc/cceom/sigma_full.cc src/psi4/cc/cceom/WmaijDS.cc src/psi4/cc/cceom/restart_with_root.cc src/psi4/cc/cceom/norm.cc src/psi4/cc/cceom/local_guess.cc src/psi4/cc/cceom/schmidt_add.cc src/psi4/cc/cceom/get_eom_params.cc src/psi4/cc/cceom/WamefSD.cc src/psi4/cc/cceom/c_clean.cc src/psi4/cc/cceom/sigmaSS.cc src/psi4/cc/cceom/get_params.cc src/psi4/cc/cceom/follow_root.cc src/psi4/cc/cceom/sort_C.cc src/psi4/cc/cceom/FSD.cc src/psi4/cc/cceom/WmnieSD.cc src/psi4/cc/cceom/write_Rs.cc src/psi4/cc/cceom/hbar_norms.cc src/psi4/cc/cceom/WmnijDD.cc src/psi4/cc/cceom/hbar_extra.cc src/psi4/cc/cceom/cceom.cc src/psi4/cc/cceom/check_sum.cc src/psi4/cc/cceom/sigmaCC3_RHF.cc src/psi4/cc/cceom/sort_amps.cc src/psi4/cc/cceom/dgeev_eom.cc src/psi4/cc/cceom/sigmaDD.cc src/psi4/cc/cceom/sigmaDS.cc src/psi4/cc/cceom/cc2_hbar_extra.cc src/psi4/cc/cceom/sigmaSD.cc src/psi4/cc/cceom/globals.h src/psi4/cc/cceom/Params.h src/psi4/cc/cceom/Local.h src/psi4/cc/cceom/MOInfo.h src/psi4/cc/cclambda/cc3_l3l2.cc src/psi4/cc/cclambda/cache.cc src/psi4/cc/cclambda/diis.cc src/psi4/cc/cclambda/L1.cc src/psi4/cc/cclambda/L3_AAA.cc src/psi4/cc/cclambda/L3_AAB.cc src/psi4/cc/cclambda/cc3_t3z.cc src/psi4/cc/cclambda/denom.cc src/psi4/cc/cclambda/WefabL2.cc src/psi4/cc/cclambda/cclambda.cc src/psi4/cc/cclambda/BL2_AO.cc src/psi4/cc/cclambda/get_params.cc src/psi4/cc/cclambda/cc2_L1.cc src/psi4/cc/cclambda/init_amps.cc src/psi4/cc/cclambda/projections.cc src/psi4/cc/cclambda/WmbejL2.cc src/psi4/cc/cclambda/L1FL2.cc src/psi4/cc/cclambda/GL2.cc src/psi4/cc/cclambda/get_moinfo.cc src/psi4/cc/cclambda/Lamp_write.cc src/psi4/cc/cclambda/local.cc src/psi4/cc/cclambda/overlap_LAMPS.cc src/psi4/cc/cclambda/overlap.cc src/psi4/cc/cclambda/WejabL2.cc src/psi4/cc/cclambda/cc3_l3l1.cc src/psi4/cc/cclambda/G.cc src/psi4/cc/cclambda/cc2_faeL2.cc src/psi4/cc/cclambda/cc3_t3x.cc src/psi4/cc/cclambda/cc2_fmiL2.cc src/psi4/cc/cclambda/pseudoenergy.cc src/psi4/cc/cclambda/converged.cc src/psi4/cc/cclambda/check_ortho.cc src/psi4/cc/cclambda/WijmbL2.cc src/psi4/cc/cclambda/DL2.cc src/psi4/cc/cclambda/FaeL2.cc src/psi4/cc/cclambda/c_clean.cc src/psi4/cc/cclambda/dijabL2.cc src/psi4/cc/cclambda/FmiL2.cc src/psi4/cc/cclambda/Lnorm.cc src/psi4/cc/cclambda/sort_amps.cc src/psi4/cc/cclambda/cc2_Gai.cc src/psi4/cc/cclambda/WijmnL2.cc src/psi4/cc/cclambda/check_sum.cc src/psi4/cc/cclambda/halftrans.cc src/psi4/cc/cclambda/ortho_Rs.cc src/psi4/cc/cclambda/Lsave.cc src/psi4/cc/cclambda/L2.cc src/psi4/cc/cclambda/WabeiL1.cc src/psi4/cc/cclambda/Lmag.cc src/psi4/cc/cclambda/cc2_L2.cc src/psi4/cc/cclambda/cc2_hbar_extra.cc src/psi4/cc/cclambda/hbar_extra.cc src/psi4/cc/cclambda/spinad_amps.cc src/psi4/cc/cclambda/status.cc src/psi4/cc/cclambda/update.cc src/psi4/cc/cclambda/globals.h src/psi4/cc/cclambda/Local.h src/psi4/cc/cclambda/Params.h src/psi4/cc/cclambda/MOInfo.h src/psi4/cc/ccresponse/cache.cc src/psi4/cc/ccresponse/scatter.cc src/psi4/cc/ccresponse/cc2_LHX1Y1.cc src/psi4/cc/ccresponse/X2.cc src/psi4/cc/ccresponse/optrot.cc src/psi4/cc/ccresponse/roa.cc src/psi4/cc/ccresponse/LHX1Y2.cc src/psi4/cc/ccresponse/LHX2Y2.cc src/psi4/cc/ccresponse/get_moinfo.cc src/psi4/cc/ccresponse/get_params.cc src/psi4/cc/ccresponse/local.cc src/psi4/cc/ccresponse/diis.cc src/psi4/cc/ccresponse/amp_write.cc src/psi4/cc/ccresponse/pertbar.cc src/psi4/cc/ccresponse/LCX.cc src/psi4/cc/ccresponse/analyze.cc src/psi4/cc/ccresponse/polar.cc src/psi4/cc/ccresponse/cc2_X1.cc src/psi4/cc/ccresponse/LHX1Y1.cc src/psi4/cc/ccresponse/denom.cc src/psi4/cc/ccresponse/preppert.cc src/psi4/cc/ccresponse/cc2_X2.cc src/psi4/cc/ccresponse/X1.cc src/psi4/cc/ccresponse/ccresponse.cc src/psi4/cc/ccresponse/compute_X.cc src/psi4/cc/ccresponse/linresp.cc src/psi4/cc/ccresponse/cc2_LHX1Y2.cc src/psi4/cc/ccresponse/lambda_residuals.cc src/psi4/cc/ccresponse/sort_pert.cc src/psi4/cc/ccresponse/sort_X.cc src/psi4/cc/ccresponse/converged.cc src/psi4/cc/ccresponse/init_X.cc src/psi4/cc/ccresponse/hbar_extra.cc src/psi4/cc/ccresponse/cc2_hbar_extra.cc src/psi4/cc/ccresponse/pseudopolar.cc src/psi4/cc/ccresponse/update_X.cc src/psi4/cc/ccresponse/HXY.cc src/psi4/cc/ccresponse/save_X.cc src/psi4/cc/ccresponse/print_X.cc src/psi4/cc/ccresponse/cc2_sort_X.cc src/psi4/cc/ccresponse/sort_lamps.cc src/psi4/cc/ccresponse/globals.h src/psi4/cc/ccresponse/Params.h src/psi4/cc/ccresponse/Local.h src/psi4/cc/ccresponse/MOInfo.h src/psi4/cc/amps.cc src/psi4/dfocc/tensors.cc src/psi4/dfocc/manager.cc src/psi4/dfocc/manager_cd.cc src/psi4/dfocc/ccsd_triples.cc src/psi4/dfocc/df_corr.cc src/psi4/dfocc/ccsd_W_intr.cc src/psi4/dfocc/conv_mo_tei.cc src/psi4/dfocc/ccsdl_W_intr.cc src/psi4/dfocc/lccd_W_intr.cc src/psi4/dfocc/mp3_W_intr.cc src/psi4/dfocc/effective_mograd.cc src/psi4/dfocc/prepare4grad.cc src/psi4/dfocc/conv_mo_tei_direct.cc src/psi4/dfocc/mp3_pdm_3index_intr.cc src/psi4/dfocc/ccsd_W_intr_low.cc src/psi4/dfocc/qchf.cc src/psi4/dfocc/ccsd_pdm_3index_intr.cc src/psi4/dfocc/mp2_direct.cc src/psi4/dfocc/dfocc.cc src/psi4/dfocc/back_trans.cc src/psi4/dfocc/lccd_pdm_3index_intr.cc src/psi4/dfocc/separable_tpdm.cc src/psi4/dfocc/ccl_energy.cc src/psi4/dfocc/omp3_tpdm.cc src/psi4/dfocc/olccd_tpdm.cc src/psi4/dfocc/ccsd_tpdm.cc src/psi4/dfocc/z_vector_pcg.cc src/psi4/dfocc/tpdm_tilde.cc src/psi4/dfocc/kappa_orb_resp_pcg.cc src/psi4/dfocc/ccd_W_intr.cc src/psi4/dfocc/ccdl_W_intr.cc src/psi4/dfocc/lccd_t2_amps.cc src/psi4/dfocc/kappa_orb_resp.cc src/psi4/dfocc/conv_mo_tei_ref_direct.cc src/psi4/dfocc/t2_1st_sc.cc src/psi4/dfocc/df_ref.cc src/psi4/dfocc/t2_1st_gen.cc src/psi4/dfocc/get_moinfo.cc src/psi4/dfocc/occ_iterations.cc src/psi4/dfocc/ccd_W_intr_low.cc src/psi4/dfocc/ref_grad.cc src/psi4/dfocc/idp.cc src/psi4/dfocc/gfock_oo.cc src/psi4/dfocc/cd_ints.cc src/psi4/dfocc/gfock_ov.cc src/psi4/dfocc/ccd_pdm_3index_intr.cc src/psi4/dfocc/t2_2nd_gen.cc src/psi4/dfocc/approx_diag_mohess_vo.cc src/psi4/dfocc/z_vector.cc src/psi4/dfocc/gfock_vo.cc src/psi4/dfocc/gfock_vv.cc src/psi4/dfocc/gftilde_vv.cc src/psi4/dfocc/cc_energy.cc src/psi4/dfocc/s2_response.cc src/psi4/dfocc/approx_diag_mohess_oo.cc src/psi4/dfocc/diagonal_mohess_vo.cc src/psi4/dfocc/tei_grad_corr.cc src/psi4/dfocc/tei_grad_ref.cc src/psi4/dfocc/ccsdl_3index_intr.cc src/psi4/dfocc/t2_2nd_sc.cc src/psi4/dfocc/pair_index.cc src/psi4/dfocc/kappa_diag_hess.cc src/psi4/dfocc/ccd_tpdm.cc src/psi4/dfocc/diagonal_mohess_oo.cc src/psi4/dfocc/ccsdl_l1_amps.cc src/psi4/dfocc/update_mo.cc src/psi4/dfocc/ccsdl_l2_amps.cc src/psi4/dfocc/ccsd_t2_amps.cc src/psi4/dfocc/ccsdl_iterations.cc src/psi4/dfocc/fock.cc src/psi4/dfocc/omp2_opdm.cc src/psi4/dfocc/ccsd_t2_amps_low.cc src/psi4/dfocc/ekt.cc src/psi4/dfocc/semi_canonic.cc src/psi4/dfocc/ccdl_3index_intr.cc src/psi4/dfocc/omp2_tpdm.cc src/psi4/dfocc/ccsd_opdm.cc src/psi4/dfocc/ccdl_iterations.cc src/psi4/dfocc/ccsd_3index_intr_low.cc src/psi4/dfocc/t2_mp2_direct.cc src/psi4/dfocc/ccsd_3index_intr.cc src/psi4/dfocc/ccsd_iterations.cc src/psi4/dfocc/update_hfmo.cc src/psi4/dfocc/ccdl_l2_amps.cc src/psi4/dfocc/ccd_t2_amps_low.cc src/psi4/dfocc/ccsd_iterations_low.cc src/psi4/dfocc/ccd_iterations.cc src/psi4/dfocc/mograd.cc src/psi4/dfocc/properties.cc src/psi4/dfocc/lccd_iterations.cc src/psi4/dfocc/omp3_opdm.cc src/psi4/dfocc/ccd_iterations_low.cc src/psi4/dfocc/ccd_t2_amps.cc src/psi4/dfocc/dfgrad.cc src/psi4/dfocc/ccsd_t1_amps_low.cc src/psi4/dfocc/diis.cc src/psi4/dfocc/ccsd_F_intr_low.cc src/psi4/dfocc/ccsd_t1_amps.cc src/psi4/dfocc/ccd_opdm.cc src/psi4/dfocc/ccsd_F_intr.cc src/psi4/dfocc/t1_1st_sc.cc src/psi4/dfocc/oei_grad.cc src/psi4/dfocc/fock_so.cc src/psi4/dfocc/ccd_3index_intr_low.cc src/psi4/dfocc/ccd_F_intr_low.cc src/psi4/dfocc/ccd_3index_intr.cc src/psi4/dfocc/ccd_F_intr.cc src/psi4/dfocc/main.cc src/psi4/dfocc/ekt.h src/psi4/dfocc/tensors.h src/psi4/libmints/osrecur.cc src/psi4/libmints/matrix.cc src/psi4/libmints/benchmark.cc src/psi4/libmints/eribase.cc src/psi4/libmints/mintshelper.cc src/psi4/libmints/molecule.cc src/psi4/libmints/dcd.h src/psi4/libmints/oeprop.cc src/psi4/libmints/wavefunction.cc src/psi4/libmints/writer.cc src/psi4/libmints/basisset.cc src/psi4/libmints/potential.cc src/psi4/libmints/ecpint.cc src/psi4/libmints/psimath.cc src/psi4/libmints/petitelist.cc src/psi4/libmints/sointegral_twobody.h src/psi4/libmints/integraliter.cc src/psi4/libmints/twobody.cc src/psi4/libmints/fjt.cc src/psi4/libmints/deriv.cc src/psi4/libmints/maketab.cc src/psi4/libmints/local.cc src/psi4/libmints/dipole.cc src/psi4/libmints/kinetic.cc src/psi4/libmints/sobasis.cc src/psi4/libmints/overlap.cc src/psi4/libmints/sointegral.cc src/psi4/libmints/onebody.cc src/psi4/libmints/coordentry.cc src/psi4/libmints/electricfield.cc src/psi4/libmints/pointgrp.cc src/psi4/libmints/cdsalclist.cc src/psi4/libmints/extern.cc src/psi4/libmints/x2cint.cc src/psi4/libmints/sieve.cc src/psi4/libmints/pseudospectral.cc src/psi4/libmints/vector.cc src/psi4/libmints/3coverlap.cc src/psi4/libmints/multipolesymmetry.cc src/psi4/libmints/integral.cc src/psi4/libmints/rep.cc src/psi4/libmints/multipolepotential.cc src/psi4/libmints/rel_potential.cc src/psi4/libmints/shellrotation.cc src/psi4/libmints/element_to_Z.h src/psi4/libmints/orbitalspace.cc src/psi4/libmints/intvector.cc src/psi4/libmints/gshell.cc src/psi4/libmints/gaussquad.cc src/psi4/libmints/angularmomentum.cc src/psi4/libmints/multipoles.cc src/psi4/libmints/quadrupole.cc src/psi4/libmints/electrostatic.cc src/psi4/libmints/corrtab.cc src/psi4/libmints/cartesianiter.cc src/psi4/libmints/tracelessquadrupole.cc src/psi4/libmints/solidharmonics.cc src/psi4/libmints/symop.cc src/psi4/libmints/dimension.cc src/psi4/libmints/bessel.cc src/psi4/libmints/nabla.cc src/psi4/libmints/pointgrp.h src/psi4/libmints/vector3.h src/psi4/libmints/coordentry.h src/psi4/libmints/vector3.i src/psi4/libmints/chartab.cc src/psi4/libmints/transform.cc src/psi4/libmints/integral.h src/psi4/libmints/eri.cc src/psi4/libmints/factory.cc src/psi4/libmints/matrix.h src/psi4/libmints/osrecur.h src/psi4/libmints/irrep.cc src/psi4/libmints/multiarr.h src/psi4/libmints/wavefunction.h src/psi4/libmints/molecule.h src/psi4/libmints/integralparameters.cc src/psi4/libmints/cartesianiter.h src/psi4/libmints/basisset.h src/psi4/libmints/cdsalclist.h src/psi4/libmints/gshell.h src/psi4/libmints/vector.h src/psi4/libmints/sobasis.h src/psi4/libmints/sieve.h src/psi4/libmints/electricfield.h src/psi4/libmints/petitelist.h src/psi4/libmints/oeprop.h src/psi4/libmints/dimension.h src/psi4/libmints/get_writer_file_prefix.cc src/psi4/libmints/integralparameters.h src/psi4/libmints/onebody.h src/psi4/libmints/local.h src/psi4/libmints/potentialint.cc src/psi4/libmints/corrtab.h src/psi4/libmints/twobody.h src/psi4/libmints/deriv.h src/psi4/libmints/typedefs.h src/psi4/libmints/gaussquad.h src/psi4/libmints/fjt.h src/psi4/libmints/writer.h src/psi4/libmints/ecpint.h src/psi4/libmints/potential.h src/psi4/libmints/extern.h src/psi4/libmints/multipoles.h src/psi4/libmints/3coverlap.h src/psi4/libmints/kinetic.h src/psi4/libmints/mintshelper.h src/psi4/libmints/overlap.h src/psi4/libmints/electrostatic.h src/psi4/libmints/rel_potential.h src/psi4/libmints/multipolesymmetry.h src/psi4/libmints/pseudospectral.h src/psi4/libmints/nabla.h src/psi4/libmints/angularmomentum.h src/psi4/libmints/dipole.h src/psi4/libmints/shellrotation.h src/psi4/libmints/orbitalspace.h src/psi4/libmints/potentialint.h src/psi4/libmints/sointegral_onebody.h src/psi4/dct/dct_gradient_UHF.cc src/psi4/dct/dct_intermediates_UHF.cc src/psi4/dct/dct_df_tensor.cc src/psi4/dct/dct_triples.cc src/psi4/dct/dct_qc.cc src/psi4/dct/dct_density_UHF.cc src/psi4/dct/dct_scf_UHF.cc src/psi4/dct/dct_integrals_UHF.cc src/psi4/dct/dct_tau_UHF.cc src/psi4/dct/dct_oo_UHF.cc src/psi4/dct/dct_n_representability.cc src/psi4/dct/dct_gradient_RHF.cc src/psi4/dct/dct_compute_UHF.cc 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src/psi4/occ/occwave.cc src/psi4/occ/gfock_diag.cc src/psi4/occ/cc_energy.cc src/psi4/occ/tpdm_ref_corr_opdm.cc src/psi4/occ/corr_tpdm.cc src/psi4/occ/t2_2nd_sc.cc src/psi4/occ/ekt_ea.cc src/psi4/occ/kappa_orb_resp.cc src/psi4/occ/ekt_ip.cc src/psi4/occ/fock_alpha.cc src/psi4/occ/z_vector.cc src/psi4/occ/occ_iterations.cc src/psi4/occ/omp2_t2_1st.cc src/psi4/occ/omp2_response_pdms.cc src/psi4/occ/omp3_t2_1st_general.cc src/psi4/occ/trans_ints_ump2.cc src/psi4/occ/update_mo.cc src/psi4/occ/semi_canonic.cc src/psi4/occ/omp3_g_int.cc src/psi4/occ/fock_beta.cc src/psi4/occ/trans_ints_rhf.cc src/psi4/occ/ocepa_response_pdms.cc src/psi4/occ/omp3_response_pdms.cc src/psi4/occ/v_int.cc src/psi4/occ/v_2nd_order.cc src/psi4/occ/ocepa_g_int.cc src/psi4/occ/ccl_energy.cc src/psi4/occ/idp.cc src/psi4/occ/t1_1st.cc src/psi4/occ/ocepa_t2_1st_sc.cc src/psi4/occ/omp3_t2_1st_sc.cc src/psi4/occ/idp2.cc src/psi4/occ/mograd.cc src/psi4/occ/cepa_iterations.cc src/psi4/occ/kappa_msd.cc src/psi4/occ/w_1st_order.cc src/psi4/occ/w_int.cc src/psi4/occ/trans_ints_rmp2.cc src/psi4/occ/diis.cc src/psi4/occ/tei_sort_iabc.cc src/psi4/occ/main.cc src/psi4/occ/arrays.h src/psi4/libfock/cubature.cc src/psi4/libfock/solver.cc src/psi4/libfock/v.cc src/psi4/libfock/DiskDFJK.cc src/psi4/libfock/hamiltonian.cc src/psi4/libfock/PKmanagers.cc src/psi4/libfock/apps.cc src/psi4/libfock/soscf.cc src/psi4/libfock/PK_workers.cc src/psi4/libfock/points.cc src/psi4/libfock/jk.cc src/psi4/libfock/DirectJK.cc src/psi4/libfock/DiskJK.cc src/psi4/libfock/dft_integrators.h src/psi4/libfock/CDJK.cc src/psi4/libfock/PK_workers.h src/psi4/libfock/MemDFJK.cc src/psi4/libfock/PKJK.cc src/psi4/libfock/PKmanagers.h src/psi4/libfock/solver.h src/psi4/libfock/jk.h src/psi4/libfock/cubature.h src/psi4/libfock/sap.cc src/psi4/libfock/wrapper.cc src/psi4/libfock/points.h src/psi4/libfock/gridblocker.h src/psi4/libfock/apps.h src/psi4/libfock/v.h src/psi4/libfock/soscf.h src/psi4/libfock/hamiltonian.h src/psi4/libsapt_solver/usapt0.cc src/psi4/libsapt_solver/disp2ccd.cc src/psi4/libsapt_solver/exch-disp20.cc src/psi4/libsapt_solver/sapt0.cc src/psi4/libsapt_solver/exch12.cc src/psi4/libsapt_solver/utils.cc src/psi4/libsapt_solver/amplitudes.cc src/psi4/libsapt_solver/exch-ind20.cc src/psi4/libsapt_solver/sapt2.cc src/psi4/libsapt_solver/ind20.cc src/psi4/libsapt_solver/exch-ind-disp30.cc src/psi4/libsapt_solver/exch10.cc src/psi4/libsapt_solver/sapt2p3.cc src/psi4/libsapt_solver/sapt2p.cc src/psi4/libsapt_solver/exch-disp30.cc src/psi4/libsapt_solver/disp22sdq.cc src/psi4/libsapt_solver/disp22t.cc src/psi4/libsapt_solver/fdds_disp.cc src/psi4/libsapt_solver/sapt.cc src/psi4/libsapt_solver/ind22.cc src/psi4/libsapt_solver/exch-ind30.cc src/psi4/libsapt_solver/disp30.cc src/psi4/libsapt_solver/exch11.cc src/psi4/libsapt_solver/disp20.cc src/psi4/libsapt_solver/ind30.cc src/psi4/libsapt_solver/disp21.cc src/psi4/libsapt_solver/elst13.cc src/psi4/libsapt_solver/elst12.cc src/psi4/libsapt_solver/ind-disp30.cc src/psi4/libsapt_solver/sapt0.h src/psi4/libsapt_solver/elst10.cc src/psi4/libsapt_solver/fdds_disp.h src/psi4/psimrcc/mrcc_t2_amps.cc src/psi4/psimrcc/mrccsd_t_compute_restricted.cc src/psi4/psimrcc/mrccsd_t_compute_spin_adapted.cc src/psi4/psimrcc/mrccsd_t_compute.cc src/psi4/psimrcc/mrccsd_t_setup.cc src/psi4/psimrcc/transform.cc src/psi4/psimrcc/mrcc_add_matrices.cc src/psi4/psimrcc/matrix_addressing.cc src/psi4/psimrcc/manybody.cc src/psi4/psimrcc/operation_sort.cc src/psi4/psimrcc/mp2_ccsd_add_matrices.cc src/psi4/psimrcc/index.cc src/psi4/psimrcc/matrix.cc src/psi4/psimrcc/special_matrices.cc src/psi4/psimrcc/idmrpt2.cc src/psi4/psimrcc/mrccsd_t_heff_ab_restricted.cc src/psi4/psimrcc/updater_mk.cc src/psi4/psimrcc/blas.cc src/psi4/psimrcc/manybody_denominators.cc src/psi4/psimrcc/mp2_ccsd.cc src/psi4/psimrcc/mrcc_t1_amps.cc src/psi4/psimrcc/operation_contraction.cc src/psi4/psimrcc/mrcc_f_int.cc src/psi4/psimrcc/sort_out_of_core.cc src/psi4/psimrcc/blas_algorithms.cc src/psi4/psimrcc/mrcc_pert_cbs.cc src/psi4/psimrcc/idmrpt2_add_matrices.cc src/psi4/psimrcc/idmrpt2_Heff.cc src/psi4/psimrcc/updater.cc src/psi4/psimrcc/mp2_ccsd_amps.cc src/psi4/psimrcc/mp2_ccsd_f_int.cc src/psi4/psimrcc/blas_interface.cc src/psi4/psimrcc/matrix_memory_and_io.cc src/psi4/psimrcc/mrccsd_t_heff_ab.cc src/psi4/psimrcc/operation_compute.cc src/psi4/psimrcc/mrcc_t_amps.cc src/psi4/psimrcc/mp2_ccsd_t2_amps.cc src/psi4/psimrcc/idmrpt2_Heff_doubles.cc src/psi4/psimrcc/mrcc_w_int.cc src/psi4/psimrcc/mrcc_Heff.cc src/psi4/psimrcc/blas_diis.cc src/psi4/psimrcc/mrccsd_t_heff_b_restricted.cc src/psi4/psimrcc/mrccsd_t_form_matrices.cc src/psi4/psimrcc/sort_mrpt2.cc src/psi4/psimrcc/blas_parser.cc src/psi4/psimrcc/updater_bw.cc src/psi4/psimrcc/mrccsd_t_heff_a_restricted.cc src/psi4/psimrcc/transform_mrpt2.cc src/psi4/psimrcc/mp2_ccsd_w_int.cc src/psi4/psimrcc/heff_diagonalize.cc src/psi4/psimrcc/transform_presort.cc src/psi4/psimrcc/heff.cc src/psi4/psimrcc/mrccsd_t_heff.cc src/psi4/psimrcc/mrccsd_t_heff_restricted.cc src/psi4/psimrcc/mrcc_compute.cc src/psi4/psimrcc/mrccsd_t_heff_b.cc src/psi4/psimrcc/blas_solve.cc src/psi4/psimrcc/mrccsd_t_heff_a.cc src/psi4/psimrcc/main.cc src/psi4/psimrcc/sort.cc src/psi4/psimrcc/index_iterator.cc src/psi4/psimrcc/mrcc_tau.cc src/psi4/psimrcc/transform_block.cc src/psi4/psimrcc/blas_compatibile.cc src/psi4/psimrcc/idmrpt2_Heff_singles.cc src/psi4/psimrcc/idmrpt2_t2_amps.cc src/psi4/psimrcc/idmrpt2_f_int.cc src/psi4/psimrcc/index.h src/psi4/psimrcc/operation.cc src/psi4/psimrcc/psimrcc.cc src/psi4/psimrcc/mrcc.cc src/psi4/psimrcc/mrcc_energy.cc src/psi4/psimrcc/mp2_ccsd_t1_amps.cc src/psi4/psimrcc/idmrpt2_t1_amps.cc src/psi4/psimrcc/mrcc_pert_triples.cc src/psi4/psimrcc/transform_read_so.cc src/psi4/psimrcc/matrix.h src/psi4/psimrcc/matrixtmp.cc src/psi4/psimrcc/mrccsd_t.cc src/psi4/psimrcc/mp2_ccsd_z_int.cc src/psi4/psimrcc/mrcc_z_int.cc src/psi4/psimrcc/special_matrices.h src/psi4/psimrcc/debugging.cc src/psi4/psimrcc/heff.h src/psi4/psimrcc/algebra_interface.cc src/psi4/psimrcc/index_iterator.h src/psi4/psimrcc/operation.h src/psi4/psimrcc/matrixtmp.h src/psi4/psimrcc/debugging.h src/psi4/psimrcc/transform.h src/psi4/psimrcc/blas.h src/psi4/libdpd/buf4_sort_axpy.cc src/psi4/libdpd/buf4_sort.cc src/psi4/libdpd/cc3_sigma_UHF.cc src/psi4/libdpd/buf4_sort_ooc.cc src/psi4/libdpd/cc3_sigma_RHF_ic.cc src/psi4/libdpd/cc3_sigma_RHF.cc src/psi4/libdpd/init.cc src/psi4/libdpd/T3_AAB.cc src/psi4/libdpd/T3_AAA.cc src/psi4/libdpd/buf4_mat_irrep_rd_block.cc src/psi4/libdpd/buf4_mat_irrep_rd.cc src/psi4/libdpd/buf4_mat_irrep_row_rd.cc src/psi4/libdpd/T3_RHF.cc src/psi4/libdpd/file4_cache.cc src/psi4/libdpd/T3_RHF_ic.cc src/psi4/libdpd/contract244.cc src/psi4/libdpd/contract424.cc src/psi4/libdpd/contract442.cc src/psi4/libdpd/buf4_mat_irrep_wrt.cc src/psi4/libdpd/buf4_mat_irrep_row_wrt.cc src/psi4/libdpd/buf4_mat_irrep_wrt_block.cc src/psi4/libdpd/contract444_df.cc src/psi4/libdpd/file2_cache.cc src/psi4/libdpd/contract444.cc src/psi4/libdpd/3d_sort.cc src/psi4/libdpd/dpdmospace.cc src/psi4/libdpd/dot14.cc src/psi4/libdpd/dot13.cc src/psi4/libdpd/dot24.cc src/psi4/libdpd/dot23.cc src/psi4/libdpd/buf4_scmcopy.cc src/psi4/libdpd/close.cc src/psi4/libdpd/contract222.cc src/psi4/libdpd/contract422.cc src/psi4/libdpd/buf4_axpy.cc src/psi4/libdpd/trans4_mat_irrep_shift31.cc src/psi4/libdpd/buf4_copy.cc src/psi4/libdpd/buf4_scm.cc src/psi4/libdpd/buf4_mat_irrep_shift31.cc src/psi4/libdpd/block_matrix.cc src/psi4/libdpd/file2_mat_print.cc src/psi4/libdpd/buf4_dot.cc src/psi4/libdpd/file4_init.cc src/psi4/libdpd/trans4_mat_irrep_shift13.cc src/psi4/libdpd/4mat_irrep_print.cc src/psi4/libdpd/buf4_mat_irrep_shift13.cc src/psi4/libdpd/pairnum.cc src/psi4/libdpd/buf4_dump.cc src/psi4/libdpd/file4_init_nocache.cc src/psi4/libdpd/trace42_13.cc src/psi4/libdpd/buf4_init.cc src/psi4/libdpd/buf4_print.cc src/psi4/libdpd/file4_print.cc src/psi4/libdpd/file4_mat_irrep_wrt_block.cc src/psi4/libdpd/file2_init.cc src/psi4/libdpd/file4_mat_irrep_row_wrt.cc src/psi4/libdpd/file2_axpy.cc src/psi4/libdpd/file4_mat_irrep_rd_block.cc src/psi4/libdpd/file2_print.cc src/psi4/libdpd/split.cc src/psi4/libdpd/file4_mat_irrep_row_rd.cc src/psi4/libdpd/file2_copy.cc src/psi4/libdpd/buf4_mat_irrep_close.cc src/psi4/libdpd/file2_scm.cc src/psi4/libdpd/buf4_symm2.cc src/psi4/libdpd/file2_dot.cc src/psi4/libdpd/buf4_dirprd.cc src/psi4/libdpd/file2_dirprd.cc src/psi4/libdpd/trans4_mat_irrep_close.cc src/psi4/libdpd/file2_mat_wrt.cc src/psi4/libdpd/buf4_dot_self.cc src/psi4/libdpd/file2_dot_self.cc src/psi4/libdpd/file4_mat_irrep_wrt.cc src/psi4/libdpd/buf4_symm.cc src/psi4/libdpd/file2_mat_rd.cc src/psi4/libdpd/file4_mat_irrep_rd.cc src/psi4/libdpd/trans4_mat_irrep_rd.cc src/psi4/libdpd/buf4_mat_irrep_close_block.cc src/psi4/libdpd/buf4_mat_irrep_init.cc src/psi4/libdpd/buf4_close.cc src/psi4/libdpd/trans4_init.cc src/psi4/libdpd/buf4_trace.cc src/psi4/libdpd/file2_trace.cc src/psi4/libdpd/file4_mat_irrep_init.cc src/psi4/libdpd/file4_mat_irrep_close.cc src/psi4/libdpd/file4_close.cc src/psi4/libdpd/trans4_mat_irrep_wrt.cc src/psi4/libdpd/dpdmospace.h src/psi4/libdpd/trans4_mat_irrep_init.cc src/psi4/libdpd/file2_mat_close.cc src/psi4/libdpd/trans4_close.cc src/psi4/libdpd/error.cc src/psi4/libdpd/file2_mat_init.cc src/psi4/libdpd/file4_mat_irrep_row_zero.cc src/psi4/libdpd/file2_close.cc src/psi4/libdpd/buf4_mat_irrep_row_zero.cc src/psi4/libdpd/buf4_mat_irrep_row_close.cc src/psi4/libdpd/file4_mat_irrep_row_init.cc src/psi4/libdpd/file2_axpbycz.cc src/psi4/libdpd/buf4_axpbycz.cc src/psi4/libdpd/file4_mat_irrep_row_close.cc src/psi4/libdpd/buf4_mat_irrep_row_init.cc src/psi4/libdpd/buf4_mat_irrep_init_block.cc src/psi4/libdpd/dpd.h src/psi4/detci/civect.cc src/psi4/detci/params.cc src/psi4/detci/sem.cc src/psi4/detci/ints.cc src/psi4/detci/sigma.cc src/psi4/detci/h0block.cc src/psi4/detci/ciwave.cc src/psi4/detci/olsengraph.cc src/psi4/detci/opdm.cc src/psi4/detci/tpdm.cc src/psi4/detci/mitrush_iter.cc src/psi4/detci/diag_h.cc src/psi4/detci/compute_mpn.cc src/psi4/detci/b2brepl.cc src/psi4/detci/stringlist.cc src/psi4/detci/set_ciblks.cc src/psi4/detci/s3v.cc src/psi4/detci/sem_test.cc src/psi4/detci/slater_matel.cc src/psi4/detci/s3_block_bz.cc src/psi4/detci/get_mo_info.cc src/psi4/detci/s2v.cc src/psi4/detci/odometer.cc src/psi4/detci/s1v.cc src/psi4/detci/slaterd.cc src/psi4/detci/slater.cc src/psi4/detci/printing.cc src/psi4/detci/import_vector.cc src/psi4/detci/og_addr.cc src/psi4/detci/form_ov.cc src/psi4/detci/vector.cc src/psi4/detci/olsenupdt.cc src/psi4/detci/misc.cc src/psi4/detci/calc_d.cc src/psi4/detci/slaterd.h src/psi4/detci/detci.cc src/psi4/detci/structs.h src/psi4/detci/compute_cc.cc src/psi4/optking/frag.cc src/psi4/optking/molecule_irc_step.cc src/psi4/optking/molecule.cc src/psi4/optking/set_params.cc src/psi4/optking/opt_data.cc src/psi4/optking/interfrag.cc src/psi4/optking/molecule_read_coords.cc src/psi4/optking/molecule_fragments.cc src/psi4/optking/frag_natural.cc src/psi4/optking/optking.cc src/psi4/optking/frag_apply_frozen_constraints.cc src/psi4/optking/frag_H_guess.cc src/psi4/optking/molecule_rfo_step.cc src/psi4/optking/bend.cc src/psi4/optking/frag_disp.cc src/psi4/optking/tors.cc src/psi4/optking/interfrag_orient.cc src/psi4/optking/linear_algebra.cc src/psi4/optking/molecule.h src/psi4/optking/molecule_prfo_step.cc src/psi4/optking/mem.cc src/psi4/optking/lindh_guess.cc src/psi4/optking/oofp.cc src/psi4/optking/molecule_tests.cc src/psi4/optking/atom_data.cc src/psi4/optking/stre.cc src/psi4/optking/molecule_print.cc src/psi4/optking/combo_coordinates.cc src/psi4/optking/frag_print.cc src/psi4/optking/print.cc src/psi4/optking/geom_gradients_io.cc src/psi4/optking/cart.cc src/psi4/optking/opt_data.h src/psi4/optking/molecule_sd_step.cc src/psi4/optking/molecule_linesearch_step.cc src/psi4/optking/v3d.cc src/psi4/optking/IRC_data.h src/psi4/optking/molecule_nr_step.cc src/psi4/optking/molecule_backstep.cc src/psi4/optking/opt_data_io.cc src/psi4/optking/fb_frag.cc src/psi4/optking/interfrag.h src/psi4/optking/v3d.h src/psi4/optking/simple_base.h src/psi4/optking/frag.h src/psi4/optking/opt_except.h src/psi4/optking/getIntcoFileName.cc src/psi4/optking/bend.h src/psi4/optking/stre.h src/psi4/optking/globals.h src/psi4/optking/combo_coordinates.h src/psi4/optking/fb_frag.h src/psi4/optking/cart.h src/psi4/optking/opt_params.h src/psi4/optking/tors.h src/psi4/optking/oofp.h src/psi4/fnocc/sortintegrals.cc src/psi4/fnocc/ccsd.cc src/psi4/fnocc/frozen_natural_orbitals.cc src/psi4/fnocc/df_ccsd.cc src/psi4/fnocc/coupled_pair.cc src/psi4/fnocc/linear.cc src/psi4/fnocc/lowmemory_triples.cc src/psi4/fnocc/df_cc_residual.cc src/psi4/fnocc/triples.cc src/psi4/fnocc/quadratic.cc src/psi4/fnocc/df_t1_transformation.cc src/psi4/fnocc/diis.cc src/psi4/fnocc/opdm.cc src/psi4/fnocc/fnocc.cc src/psi4/fnocc/df_scs.cc src/psi4/fnocc/mp2.cc src/psi4/fnocc/blas.cc src/psi4/fnocc/blas.h src/psi4/libscf_solver/rohf.cc src/psi4/libscf_solver/hf.cc src/psi4/libscf_solver/uhf.cc src/psi4/libscf_solver/rhf.cc src/psi4/libscf_solver/sad.cc src/psi4/libscf_solver/mom.cc src/psi4/libscf_solver/cuhf.cc src/psi4/libscf_solver/stability.cc src/psi4/libscf_solver/frac.cc src/psi4/libscf_solver/hf.h src/psi4/libscf_solver/sad.h src/psi4/libscf_solver/rohf.h src/psi4/libscf_solver/stability.h src/psi4/libscf_solver/rhf.h src/psi4/libscf_solver/uhf.h src/psi4/fisapt/fisapt.cc src/psi4/fisapt/local2.cc src/psi4/fisapt/local2.h src/psi4/fisapt/fisapt.h src/psi4/scfgrad/jk_grad.cc src/psi4/scfgrad/response.cc src/psi4/scfgrad/scf_grad.cc src/psi4/scfgrad/wrapper.cc src/psi4/scfgrad/jk_grad.h src/psi4/scfgrad/scf_grad.h src/psi4/lib3index/dfhelper.cc src/psi4/lib3index/denominator.cc src/psi4/lib3index/fittingmetric.cc src/psi4/lib3index/cholesky.cc src/psi4/lib3index/dftensor.cc src/psi4/lib3index/dfhelper.h src/psi4/lib3index/dftensor.h src/psi4/lib3index/denominator.h src/psi4/lib3index/cholesky.h src/psi4/libqt/timer.cc src/psi4/libqt/lapack_intfc.cc src/psi4/libqt/newmm_rking.cc src/psi4/libqt/blas_intfc23.cc src/psi4/libqt/ras_set.cc src/psi4/libqt/dx_write.cc src/psi4/libqt/reorder_qt.cc src/psi4/libqt/david.cc src/psi4/libqt/pople.cc src/psi4/libqt/blas_intfc.cc src/psi4/libqt/dx_read.cc src/psi4/libqt/solve_pep.cc src/psi4/libqt/mat_print.cc src/psi4/libqt/invert.cc src/psi4/libqt/3d_array.cc src/psi4/libqt/probabil.cc src/psi4/libqt/schmidt_add.cc src/psi4/libqt/cc_excited.cc src/psi4/libqt/fill_sym_matrix.cc src/psi4/libqt/schmidt.cc src/psi4/libqt/normalize.cc src/psi4/libqt/dirprd_block.cc src/psi4/libqt/dot_block.cc src/psi4/libtrans/integraltransform_moinfo.cc src/psi4/libtrans/integraltransform_functors.h src/psi4/libtrans/integraltransform_sort_so_tei.cc src/psi4/libtrans/integraltransform_tei_2nd_half.cc src/psi4/libtrans/integraltransform_sort_mo_tpdm.cc src/psi4/libtrans/integraltransform_tpdm_unrestricted.cc src/psi4/libtrans/integraltransform_tei_1st_half.cc src/psi4/libtrans/integraltransform_sort_so_tpdm.cc src/psi4/libtrans/integraltransform_tpdm.cc src/psi4/libtrans/integraltransform.cc src/psi4/libtrans/integraltransform_tpdm_restricted.cc src/psi4/libtrans/integraltransform_oei.cc src/psi4/libtrans/fcidump_helper.cc src/psi4/libtrans/integraltransform_dpd_id.cc src/psi4/libtrans/integraltransform.h src/psi4/libtrans/mospace.cc src/psi4/libtrans/mospace.h src/psi4/libtrans/integraltransform_tei.cc src/psi4/dfmp2/mp2.cc src/psi4/dfmp2/corr_grad.cc src/psi4/dfmp2/corr_grad.h src/psi4/dfmp2/wrapper.cc src/psi4/cctransort/cache.cc src/psi4/cctransort/cctransort.cc src/psi4/cctransort/denom.cc src/psi4/cctransort/sort_tei_uhf.cc src/psi4/cctransort/fock.cc src/psi4/cctransort/memcheck.cc src/psi4/cctransort/d_sort.cc src/psi4/cctransort/scf_check.cc src/psi4/cctransort/c_sort.cc src/psi4/cctransort/b_spinad.cc src/psi4/cctransort/sort_tei_rhf.cc src/psi4/cctransort/e_sort.cc src/psi4/cctransort/pitzer2qt.cc src/psi4/cctransort/d_spinad.cc src/psi4/cctransort/a_spinad.cc src/psi4/cctransort/e_spinad.cc src/psi4/cctransort/f_sort.cc src/psi4/mcscf/scf.cc src/psi4/mcscf/scf_read_so_tei.cc src/psi4/mcscf/block_matrix.cc src/psi4/mcscf/scf_iterate_scf_equations.cc src/psi4/mcscf/scf_F.cc src/psi4/mcscf/scf_Feff.cc src/psi4/mcscf/sblock_matrix.cc src/psi4/mcscf/block_vector.cc src/psi4/mcscf/matrix_base.cc src/psi4/mcscf/scf_diis.cc src/psi4/mcscf/scf_G.cc src/psi4/mcscf/scf_save_info.cc src/psi4/mcscf/scf_print_eigenvectors_and_MO.cc src/psi4/mcscf/scf_canonicalize_MO.cc src/psi4/mcscf/scf_pairs.cc src/psi4/mcscf/scf_read_so_oei.cc src/psi4/mcscf/sblock_vector.cc src/psi4/mcscf/mcscf.cc src/psi4/mcscf/scf_energy.cc src/psi4/mcscf/scf_guess_occupation.cc src/psi4/mcscf/scf_density_matrix.cc src/psi4/mcscf/scf_S_inverse_sqrt.cc src/psi4/mcscf/scf_check_orthonormality.cc src/psi4/mcscf/scf_compute_energy.cc src/psi4/mcscf/block_matrix.h src/psi4/mcscf/vector_base.cc src/psi4/mcscf/sblock_matrix.h src/psi4/mcscf/scf_initial_guess.cc src/psi4/mcscf/sblock_vector.h src/psi4/mcscf/block_vector.h src/psi4/mcscf/matrix_base.h src/psi4/mcscf/algebra_interface.cc src/psi4/mcscf/vector_base.h src/psi4/libpsio/aio_handler.cc src/psi4/libpsio/filemanager.cc src/psi4/libpsio/open.cc src/psi4/libpsio/error.cc src/psi4/libpsio/write.cc src/psi4/libpsio/rw.cc src/psi4/libpsio/init.cc src/psi4/libpsio/get_filename.cc src/psi4/libpsio/get_volpath.cc src/psi4/libpsio/toclen.cc src/psi4/libpsio/filescfg.cc src/psi4/libpsio/tocscan.cc src/psi4/libpsio/read.cc src/psi4/libpsio/close.cc src/psi4/libpsio/tocread.cc src/psi4/libpsio/tocclean.cc src/psi4/libpsio/rename_file.cc src/psi4/libpsio/get_numvols.cc src/psi4/libpsio/change_namespace.cc src/psi4/libpsio/tocprint.cc src/psi4/libpsio/tocwrite.cc src/psi4/libpsio/volseek.cc src/psi4/libpsio/getpid.cc src/psi4/libpsio/done.cc src/psi4/libpsio/get_address.cc src/psi4/libpsio/get_global_address.cc src/psi4/libpsio/psio.hpp src/psi4/libpsio/write_entry.cc src/psi4/libpsio/open_check.cc src/psi4/libpsio/read_entry.cc src/psi4/libpsio/toclast.cc src/psi4/libfunctional/superfunctional.cc src/psi4/libfunctional/LibXCfunctional.cc src/psi4/libfunctional/superfunctional.h src/psi4/libfunctional/functional.cc src/psi4/libfunctional/functional.h src/psi4/libfunctional/LibXCfunctional.h src/psi4/libfunctional/factory.cc src/psi4/libmoinfo/moinfo.cc src/psi4/libmoinfo/moinfo_base.cc src/psi4/libmoinfo/moinfo_model_space.cc src/psi4/libmoinfo/moinfo_slaterdeterminant.cc src/psi4/libmoinfo/moinfo_mappings.cc src/psi4/libmoinfo/moinfo_scf.cc src/psi4/libmoinfo/model_space_build.cc src/psi4/libmoinfo/moinfo.h src/psi4/libmoinfo/slater_determinant.cc src/psi4/libmoinfo/model_space.cc src/psi4/libmoinfo/moinfo_base.h src/psi4/libmoinfo/slater_determinant.h src/psi4/adc/diagonalize.cc src/psi4/adc/prepare_tensors.cc src/psi4/adc/init_tensors.cc src/psi4/adc/adc.cc src/psi4/adc/compute_energy.cc src/psi4/adc/construct_sigma.cc src/psi4/adc/amps_write.cc src/psi4/adc/denominator.cc src/psi4/adc/differentiation.cc src/psi4/adc/adc_main.cc src/psi4/libcubeprop/csg.cc src/psi4/libcubeprop/cubeprop.cc src/psi4/libcubeprop/csg.h src/psi4/libcubeprop/cubeprop.h src/psi4/liboptions/liboptions.cc src/psi4/liboptions/print.cc src/psi4/liboptions/liboptions.h src/psi4/libciomr/eigsort.cc src/psi4/libciomr/tred2.cc src/psi4/libciomr/tqli.cc src/psi4/libciomr/int_array.cc src/psi4/libciomr/tstart.cc src/psi4/libciomr/sq_rsp.cc src/psi4/libciomr/rsp.cc src/psi4/libciomr/ludcmp.cc src/psi4/libciomr/print_mat.cc src/psi4/libciomr/print_array.cc src/psi4/libciomr/eivout.cc src/psi4/libciomr/block_matrix.cc src/psi4/libciomr/init_matrix.cc src/psi4/libciomr/lubksb.cc src/psi4/libciomr/long_int_array.cc src/psi4/libciomr/init_array.cc src/psi4/libciomr/tri_to_sq.cc src/psi4/libciomr/flin.cc src/psi4/libciomr/sq_to_tri.cc src/psi4/libciomr/zero.cc src/psi4/mrcc/mrcc.cc src/psi4/libpsi4util/exception.cc src/psi4/libpsi4util/memory_manager.h src/psi4/libpsi4util/stl_string.cc src/psi4/libpsi4util/memory_manager.cc src/psi4/libpsi4util/PsiOutStream.cc src/psi4/libpsi4util/process.cc src/psi4/libpsi4util/exception.h src/psi4/libpsi4util/combinations.cc src/psi4/libpsi4util/process.h src/psi4/libpsi4util/libpsi4util.h src/psi4/libpsi4util/PsiOutStream.h src/psi4/libdiis/diismanager.cc src/psi4/libdiis/diisentry.cc src/psi4/libdiis/diisentry.h src/psi4/libdiis/diismanager.h src/psi4/libdisp/dispersion.cc src/psi4/libdisp/dispersion.h src/psi4/dfep2/dfep2.cc src/psi4/dfep2/dfep2.h src/psi4/libiwl/buf_wrt_val.cc src/psi4/libiwl/buf_init.cc src/psi4/libiwl/buf_flush.cc src/psi4/libiwl/buf_wrt.cc src/psi4/libiwl/buf_wrt_mat.cc src/psi4/libiwl/rdone.cc src/psi4/libiwl/buf_fetch.cc src/psi4/libiwl/buf_close.cc src/psi4/libiwl/buf_put.cc src/psi4/libiwl/iwl.hpp src/psi4/libiwl/wrtone.cc src/psi4/libfilesystem/path.cc src/psi4/libfilesystem/path.h src/psi4/libplugin/load_plugin.cc src/psi4/libplugin/close_plugin.cc src/psi4/libplugin/plugin.h src/psi4/sapt/wrapper.cc src/read_options.cc src/export_mints.cc src/core.cc src/export_wavefunction.cc src/export_functional.cc src/export_fock.cc src/export_trans.cc src/create_new_plugin.cc src/export_plugins.cc src/export_psio.cc src/export_blas_lapack.cc src/export_options.cc src/export_oeprop.cc src/python_data_type.cc src/export_benchmarks.cc src/export_cubeprop.cc src/export_diis.cc src/export_misc.cc src/export_pcm.cc driver/procrouting/proc.py driver/procrouting/sapt/sapt_jk_terms.py driver/procrouting/sapt/sapt_proc.py driver/procrouting/sapt/sapt_sf_terms.py driver/procrouting/sapt/sapt_mp2_terms.py driver/procrouting/sapt/fisapt_proc.py driver/procrouting/sapt/sapt_util.py driver/procrouting/sapt/__init__.py driver/procrouting/dft/dft_builder.py driver/procrouting/dft/superfunctionals.py driver/procrouting/dft/libxc_functionals.py driver/procrouting/dft/hyb_functionals.py driver/procrouting/dft/dh_functionals.py driver/procrouting/dft/gga_functionals.py driver/procrouting/dft/mgga_functionals.py driver/procrouting/dft/lda_functionals.py driver/procrouting/dft/__init__.py driver/procrouting/scf_proc/scf_iterator.py driver/procrouting/scf_proc/efp.py driver/procrouting/scf_proc/__init__.py driver/procrouting/response/scf_products.py driver/procrouting/response/scf_response.py driver/procrouting/response/__init__.py driver/procrouting/mcscf/mcscf_solver.py driver/procrouting/mcscf/augmented_hessian.py driver/procrouting/mcscf/__init__.py driver/procrouting/interface_cfour.py driver/procrouting/proc_util.py driver/procrouting/findif_response_utils/db_helper.py driver/procrouting/findif_response_utils/data_collection_helper.py driver/procrouting/findif_response_utils/__init__.py driver/procrouting/empirical_dispersion.py driver/procrouting/solvent/pol_embed.py driver/procrouting/solvent/__init__.py driver/procrouting/roa.py driver/procrouting/proc_table.py driver/procrouting/libcubeprop/cubeprop.py driver/procrouting/libcubeprop/__init__.py driver/procrouting/__init__.py driver/p4util/inpsight.py driver/p4util/python_helpers.py driver/p4util/solvers.py driver/p4util/numpy_helper.py driver/p4util/procutil.py driver/p4util/fcidump.py driver/p4util/util.py driver/p4util/text.py driver/p4util/testing.py driver/p4util/exceptions.py driver/p4util/optproc.py driver/p4util/__init__.py driver/p4util/p4regex.py driver/driver_cbs.py driver/driver.py driver/frac.py driver/inputparser.py driver/driver_nbody.py driver/driver_findif.py driver/wrapper_database.py driver/psifiles.py driver/schema_wrapper.py driver/util/tty/__init__.py driver/util/tty/color.py driver/util/filesystem.py driver/diatomic.py driver/driver_util.py driver/driver_nbody_helper.py driver/gaussian_n.py driver/qmmm.py driver/molutil.py driver/plugin.py driver/aliases.py driver/endorsed_plugins.py driver/__init__.py driver/dependency_check.py driver/wrapper_autofrag.py extras.py __init__.py header.py metadata.py

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psi4/run_psi4.py has changed.
tests/psitest.pl has changed.

@@ -26,7 +26,7 @@
Loading
26 26
 * @END LICENSE
27 27
 */
28 28
29 -
#include "dcft.h"
29 +
#include "dct.h"
30 30
#include "psi4/psifiles.h"
31 31
32 32
#include "psi4/libtrans/integraltransform.h"
@@ -40,9 +40,9 @@
Loading
40 40
#include <cmath>
41 41
42 42
namespace psi {
43 -
namespace dcft {
43 +
namespace dct {
44 44
45 -
void DCFTSolver::run_simult_dcft_oo() {
45 +
void DCTSolver::run_simult_dct_oo() {
46 46
    if (options_.get_bool("ODC_GUESS")) run_simult_dc_guess();
47 47
48 48
    // This is the simultaneous orbital/lambda update algorithm for the orbital-optimized methods
@@ -58,13 +58,13 @@
Loading
58 58
    old_cb_->copy(Cb_);
59 59
60 60
    // Set up the DIIS manager
61 -
    DIISManager diisManager(maxdiis_, "DCFT DIIS vectors");
61 +
    DIISManager diisManager(maxdiis_, "DCT DIIS vectors");
62 62
    dpdbuf4 Laa, Lab, Lbb;
63 -
    global_dpd_->buf4_init(&Laa, PSIF_LIBTRANS_DPD, 0, ID("[O>O]-"), ID("[V>V]-"), ID("[O>O]-"), ID("[V>V]-"), 0,
63 +
    global_dpd_->buf4_init(&Laa, PSIF_DCT_DPD, 0, ID("[O>O]-"), ID("[V>V]-"), ID("[O>O]-"), ID("[V>V]-"), 0,
64 64
                           "Lambda <OO|VV>");
65 -
    global_dpd_->buf4_init(&Lab, PSIF_LIBTRANS_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
65 +
    global_dpd_->buf4_init(&Lab, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
66 66
                           "Lambda <Oo|Vv>");
67 -
    global_dpd_->buf4_init(&Lbb, PSIF_LIBTRANS_DPD, 0, ID("[o>o]-"), ID("[v>v]-"), ID("[o>o]-"), ID("[v>v]-"), 0,
67 +
    global_dpd_->buf4_init(&Lbb, PSIF_DCT_DPD, 0, ID("[o>o]-"), ID("[v>v]-"), ID("[o>o]-"), ID("[v>v]-"), 0,
68 68
                           "Lambda <oo|vv>");
69 69
    diisManager.set_error_vector_size(5, DIISEntry::Matrix, orbital_gradient_a_.get(), DIISEntry::Matrix,
70 70
                                      orbital_gradient_b_.get(), DIISEntry::DPDBuf4, &Laa, DIISEntry::DPDBuf4, &Lab,
@@ -84,7 +84,7 @@
Loading
84 84
        }
85 85
        transform_tau();
86 86
87 -
        if (options_.get_str("DCFT_TYPE") == "DF" && options_.get_str("AO_BASIS") == "NONE") {
87 +
        if (options_.get_str("DCT_TYPE") == "DF" && options_.get_str("AO_BASIS") == "NONE") {
88 88
            build_DF_tensors_UHF();
89 89
90 90
            auto mo_h_A = std::make_shared<Matrix>("MO-based H Alpha", nirrep_, nmopi_, nmopi_);
@@ -120,42 +120,42 @@
Loading
120 120
        compute_scf_energy();
121 121
        // Save the old energy
122 122
        old_total_energy_ = new_total_energy_;
123 -
        // Add SCF energy contribution to the total DCFT energy
123 +
        // Add SCF energy contribution to the total DCT energy
124 124
        new_total_energy_ = scf_energy_;
125 -
        // Build cumulant intermediates needed for the density cumulant residual equations and DCFT energy computation
125 +
        // Build cumulant intermediates needed for the density cumulant residual equations and DCT energy computation
126 126
        build_cumulant_intermediates();
127 127
        // Compute the residuals for density cumulant equations
128 128
        cumulant_convergence_ = compute_cumulant_residual();
129 -
        if (std::fabs(cumulant_convergence_) > 100.0) throw PSIEXCEPTION("DCFT density cumulant equations diverged");
129 +
        if (std::fabs(cumulant_convergence_) > 100.0) throw PSIEXCEPTION("DCT density cumulant equations diverged");
130 130
        // Check convergence for density cumulant iterations
131 131
        cumulantDone_ = cumulant_convergence_ < cumulant_threshold_;
132 132
        // Update density cumulant tensor
133 133
        update_cumulant_jacobi();
134 -
        // Compute new DCFT energy (lambda contribution)
135 -
        compute_dcft_energy();
136 -
        // Add lambda energy to the DCFT total energy
134 +
        // Compute new DCT energy (lambda contribution)
135 +
        compute_dct_energy();
136 +
        // Add lambda energy to the DCT total energy
137 137
        new_total_energy_ += lambda_energy_;
138 138
        // Compute orbital gradient and check convergence
139 139
        orbitals_convergence_ = compute_orbital_residual();
140 140
        orbitalsDone_ = orbitals_convergence_ < orbitals_threshold_;
141 -
        // Check convergence of the total DCFT energy
141 +
        // Check convergence of the total DCT energy
142 142
        energyConverged_ = std::fabs(old_total_energy_ - new_total_energy_) < energy_threshold_;
143 143
        // Compute the orbital rotation step using Jacobi method
144 144
        compute_orbital_rotation_jacobi();
145 145
        if (orbitals_convergence_ < diis_start_thresh_ && cumulant_convergence_ < diis_start_thresh_) {
146 146
            // Store the DIIS vectors
147 147
            dpdbuf4 Laa, Lab, Lbb, Raa, Rab, Rbb;
148 -
            global_dpd_->buf4_init(&Raa, PSIF_DCFT_DPD, 0, ID("[O>O]-"), ID("[V>V]-"), ID("[O>O]-"), ID("[V>V]-"), 0,
148 +
            global_dpd_->buf4_init(&Raa, PSIF_DCT_DPD, 0, ID("[O>O]-"), ID("[V>V]-"), ID("[O>O]-"), ID("[V>V]-"), 0,
149 149
                                   "R <OO|VV>");
150 -
            global_dpd_->buf4_init(&Rab, PSIF_DCFT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
150 +
            global_dpd_->buf4_init(&Rab, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
151 151
                                   "R <Oo|Vv>");
152 -
            global_dpd_->buf4_init(&Rbb, PSIF_DCFT_DPD, 0, ID("[o>o]-"), ID("[v>v]-"), ID("[o>o]-"), ID("[v>v]-"), 0,
152 +
            global_dpd_->buf4_init(&Rbb, PSIF_DCT_DPD, 0, ID("[o>o]-"), ID("[v>v]-"), ID("[o>o]-"), ID("[v>v]-"), 0,
153 153
                                   "R <oo|vv>");
154 -
            global_dpd_->buf4_init(&Laa, PSIF_DCFT_DPD, 0, ID("[O>O]-"), ID("[V>V]-"), ID("[O>O]-"), ID("[V>V]-"), 0,
154 +
            global_dpd_->buf4_init(&Laa, PSIF_DCT_DPD, 0, ID("[O>O]-"), ID("[V>V]-"), ID("[O>O]-"), ID("[V>V]-"), 0,
155 155
                                   "Lambda <OO|VV>");
156 -
            global_dpd_->buf4_init(&Lab, PSIF_DCFT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
156 +
            global_dpd_->buf4_init(&Lab, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
157 157
                                   "Lambda <Oo|Vv>");
158 -
            global_dpd_->buf4_init(&Lbb, PSIF_DCFT_DPD, 0, ID("[o>o]-"), ID("[v>v]-"), ID("[o>o]-"), ID("[v>v]-"), 0,
158 +
            global_dpd_->buf4_init(&Lbb, PSIF_DCT_DPD, 0, ID("[o>o]-"), ID("[v>v]-"), ID("[o>o]-"), ID("[v>v]-"), 0,
159 159
                                   "Lambda <oo|vv>");
160 160
            if (diisManager.add_entry(10, orbital_gradient_a_.get(), orbital_gradient_b_.get(), &Raa, &Rab, &Rbb,
161 161
                                      Xtotal_a_.get(), Xtotal_b_.get(), &Laa, &Lab, &Lbb)) {
@@ -194,7 +194,7 @@
Loading
194 194
    outfile->Printf("\t*=================================================================================*\n");
195 195
}
196 196
197 -
void DCFTSolver::run_simult_dc_guess() {
197 +
void DCTSolver::run_simult_dc_guess() {
198 198
    double lambda_conv = cumulant_threshold_;
199 199
    double orbital_conv = orbitals_threshold_;
200 200
    double energy_conv = energy_threshold_;
@@ -204,15 +204,15 @@
Loading
204 204
    energy_threshold_ = options_.get_double("GUESS_R_CONVERGENCE");
205 205
    orbital_optimized_ = false;
206 206
207 -
    std::string prefix = options_.get_str("DCFT_TYPE") == "DF" ? "DF-" : "";
207 +
    std::string prefix = options_.get_str("DCT_TYPE") == "DF" ? "DF-" : "";
208 208
    outfile->Printf("\n\n\tComputing the guess using the %s%s functional", prefix.c_str(),
209 209
                    exact_tau_ ? "DC-12" : "DC-06");
210 210
    outfile->Printf("\n\tGuess energy, orbitals and cumulants will be converged to %4.3e",
211 211
                    options_.get_double("GUESS_R_CONVERGENCE"));
212 212
    if (options_.get_str("REFERENCE") == "RHF")
213 -
        run_simult_dcft_RHF();
213 +
        run_simult_dct_RHF();
214 214
    else
215 -
        run_simult_dcft();
215 +
        run_simult_dct();
216 216
217 217
    orbital_optimized_ = true;
218 218
    cumulantDone_ = false;
@@ -223,11 +223,11 @@
Loading
223 223
    energy_threshold_ = energy_conv;
224 224
225 225
    outfile->Printf("\n\tNow running the %s%s computation...", prefix.c_str(),
226 -
                    options_.get_str("DCFT_FUNCTIONAL").c_str());
226 +
                    options_.get_str("DCT_FUNCTIONAL").c_str());
227 227
}
228 228
229 -
double DCFTSolver::compute_orbital_residual() {
230 -
    dcft_timer_on("DCFTSolver::compute_orbital_residual()");
229 +
double DCTSolver::compute_orbital_residual() {
230 +
    dct_timer_on("DCTSolver::compute_orbital_residual()");
231 231
232 232
    dpdfile2 Xai, Xia;
233 233
@@ -242,8 +242,8 @@
Loading
242 242
    // Compute the VO part of the orbital gradient
243 243
    compute_orbital_gradient_VO();
244 244
245 -
    global_dpd_->file2_init(&Xia, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
246 -
    global_dpd_->file2_init(&Xai, PSIF_DCFT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
245 +
    global_dpd_->file2_init(&Xia, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
246 +
    global_dpd_->file2_init(&Xai, PSIF_DCT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
247 247
    global_dpd_->file2_mat_init(&Xia);
248 248
    global_dpd_->file2_mat_init(&Xai);
249 249
    global_dpd_->file2_mat_rd(&Xia);
@@ -266,8 +266,8 @@
Loading
266 266
    global_dpd_->file2_close(&Xai);
267 267
    global_dpd_->file2_close(&Xia);
268 268
269 -
    global_dpd_->file2_init(&Xia, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
270 -
    global_dpd_->file2_init(&Xai, PSIF_DCFT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
269 +
    global_dpd_->file2_init(&Xia, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
270 +
    global_dpd_->file2_init(&Xai, PSIF_DCT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
271 271
    global_dpd_->file2_mat_init(&Xia);
272 272
    global_dpd_->file2_mat_init(&Xai);
273 273
    global_dpd_->file2_mat_rd(&Xia);
@@ -289,13 +289,13 @@
Loading
289 289
    global_dpd_->file2_close(&Xai);
290 290
    global_dpd_->file2_close(&Xia);
291 291
292 -
    dcft_timer_off("DCFTSolver::compute_orbital_residual()");
292 +
    dct_timer_off("DCTSolver::compute_orbital_residual()");
293 293
294 294
    return maxGradient;
295 295
}
296 296
297 -
void DCFTSolver::compute_orbital_gradient_OV() {
298 -
    psio_->open(PSIF_DCFT_DENSITY, PSIO_OPEN_OLD);
297 +
void DCTSolver::compute_orbital_gradient_OV() {
298 +
    psio_->open(PSIF_DCT_DENSITY, PSIO_OPEN_OLD);
299 299
    psio_->open(PSIF_LIBTRANS_DPD, PSIO_OPEN_OLD);
300 300
301 301
    dpdbuf4 G, I;
@@ -307,18 +307,18 @@
Loading
307 307
    // X_OV: One-electron contributions
308 308
309 309
    // X_IA = H_IB Tau_BA
310 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
310 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
311 311
    global_dpd_->file2_init(&H, PSIF_LIBTRANS_DPD, 0, ID('O'), ID('V'), "H <O|V>");
312 -
    global_dpd_->file2_init(&T, PSIF_DCFT_DPD, 0, ID('V'), ID('V'), "Tau <V|V>");
312 +
    global_dpd_->file2_init(&T, PSIF_DCT_DPD, 0, ID('V'), ID('V'), "Tau <V|V>");
313 313
    global_dpd_->contract222(&H, &T, &X, 0, 1, 1.0, 0.0);
314 314
    global_dpd_->file2_close(&T);
315 315
    global_dpd_->file2_close(&H);
316 316
    global_dpd_->file2_close(&X);
317 317
318 318
    // X_ia = H_ib Tau_ba
319 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
319 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
320 320
    global_dpd_->file2_init(&H, PSIF_LIBTRANS_DPD, 0, ID('o'), ID('v'), "H <o|v>");
321 -
    global_dpd_->file2_init(&T, PSIF_DCFT_DPD, 0, ID('v'), ID('v'), "Tau <v|v>");
321 +
    global_dpd_->file2_init(&T, PSIF_DCT_DPD, 0, ID('v'), ID('v'), "Tau <v|v>");
322 322
    global_dpd_->contract222(&H, &T, &X, 0, 1, 1.0, 0.0);
323 323
    global_dpd_->file2_close(&T);
324 324
    global_dpd_->file2_close(&H);
@@ -332,11 +332,11 @@
Loading
332 332
333 333
    // Compute contributions from VVVV density
334 334
    // 1. X_ia <-- <ib||cd> tau_ca tau_db
335 -
    global_dpd_->file2_init(&T_VV, PSIF_DCFT_DPD, 0, ID('V'), ID('V'), "Tau <V|V>");
336 -
    global_dpd_->file2_init(&T_vv, PSIF_DCFT_DPD, 0, ID('v'), ID('v'), "Tau <v|v>");
335 +
    global_dpd_->file2_init(&T_VV, PSIF_DCT_DPD, 0, ID('V'), ID('V'), "Tau <V|V>");
336 +
    global_dpd_->file2_init(&T_vv, PSIF_DCT_DPD, 0, ID('v'), ID('v'), "Tau <v|v>");
337 337
338 338
    // Alpha contribution X_IA
339 -
    global_dpd_->file2_init(&Y2_OV, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "Y2 <O|V>");
339 +
    global_dpd_->file2_init(&Y2_OV, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "Y2 <O|V>");
340 340
341 341
    // Y2_IA = <IA|CD> Tau_CD
342 342
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,V]"), ID("[V,V]"), ID("[O,V]"), ID("[V,V]"), 0,
@@ -355,14 +355,14 @@
Loading
355 355
    global_dpd_->buf4_close(&I);
356 356
357 357
    // X_IA -= Y2_IC Tau_CA
358 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
358 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
359 359
    global_dpd_->contract222(&Y2_OV, &T_VV, &X, 0, 1, -1.0, 1.0);
360 360
    global_dpd_->file2_close(&X);
361 361
362 362
    global_dpd_->file2_close(&Y2_OV);
363 363
364 364
    // Beta contribution X_ia
365 -
    global_dpd_->file2_init(&Y2_ov, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "Y2 <o|v>");
365 +
    global_dpd_->file2_init(&Y2_ov, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "Y2 <o|v>");
366 366
367 367
    // Y2_ib = <ib|cd> Tau_cd
368 368
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[o,v]"), ID("[v,v]"), ID("[o,v]"), ID("[v,v]"), 0,
@@ -381,7 +381,7 @@
Loading
381 381
    global_dpd_->buf4_close(&I);
382 382
383 383
    // X_ia -= Y2_ic Tau_ca
384 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
384 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
385 385
    global_dpd_->contract222(&Y2_ov, &T_vv, &X, 0, 1, -1.0, 1.0);
386 386
    global_dpd_->file2_close(&X);
387 387
@@ -395,9 +395,9 @@
Loading
395 395
    //  W_IBKL = <IB||CD> lambda_KLCD
396 396
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,V]"), ID("[V>V]-"), ID("[O,V]"), ID("[V,V]"), 1,
397 397
                           "MO Ints <OV|VV>");
398 -
    global_dpd_->buf4_init(&L, PSIF_DCFT_DPD, 0, ID("[O,O]"), ID("[V>V]-"), ID("[O>O]-"), ID("[V>V]-"), 0,
398 +
    global_dpd_->buf4_init(&L, PSIF_DCT_DPD, 0, ID("[O,O]"), ID("[V>V]-"), ID("[O>O]-"), ID("[V>V]-"), 0,
399 399
                           "Lambda <OO|VV>");
400 -
    global_dpd_->buf4_init(&W, PSIF_DCFT_DPD, 0, ID("[O,V]"), ID("[O,O]"), ID("[O,V]"), ID("[O>O]-"), 0, "W <OV|OO>");
400 +
    global_dpd_->buf4_init(&W, PSIF_DCT_DPD, 0, ID("[O,V]"), ID("[O,O]"), ID("[O,V]"), ID("[O>O]-"), 0, "W <OV|OO>");
401 401
    global_dpd_->contract444(&I, &L, &W, 0, 0, 2.0, 0.0);
402 402
    global_dpd_->buf4_close(&I);
403 403
    global_dpd_->buf4_close(&L);
@@ -406,9 +406,9 @@
Loading
406 406
    //  W_KlIb = 2 lambda_KlCd <Ib|Cd>
407 407
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[V,v]"), ID("[O,v]"), ID("[V,v]"), 0,
408 408
                           "MO Ints <Ov|Vv>");
409 -
    global_dpd_->buf4_init(&L, PSIF_DCFT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
409 +
    global_dpd_->buf4_init(&L, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
410 410
                           "Lambda <Oo|Vv>");
411 -
    global_dpd_->buf4_init(&W, PSIF_DCFT_DPD, 0, ID("[O,o]"), ID("[O,v]"), ID("[O,o]"), ID("[O,v]"), 0, "W <Oo|Ov>");
411 +
    global_dpd_->buf4_init(&W, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[O,v]"), ID("[O,o]"), ID("[O,v]"), 0, "W <Oo|Ov>");
412 412
    global_dpd_->contract444(&L, &I, &W, 0, 0, 2.0, 0.0);
413 413
    global_dpd_->buf4_close(&I);
414 414
    global_dpd_->buf4_close(&L);
@@ -417,9 +417,9 @@
Loading
417 417
    //  W_LkBi = 2 lambda_LkDc <Bi|Dc>
418 418
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[V,o]"), ID("[V,v]"), ID("[V,o]"), ID("[V,v]"), 0,
419 419
                           "MO Ints <Vo|Vv>");
420 -
    global_dpd_->buf4_init(&L, PSIF_DCFT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
420 +
    global_dpd_->buf4_init(&L, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
421 421
                           "Lambda <Oo|Vv>");
422 -
    global_dpd_->buf4_init(&W, PSIF_DCFT_DPD, 0, ID("[O,o]"), ID("[V,o]"), ID("[O,o]"), ID("[V,o]"), 0, "W <Oo|Vo>");
422 +
    global_dpd_->buf4_init(&W, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[V,o]"), ID("[O,o]"), ID("[V,o]"), 0, "W <Oo|Vo>");
423 423
    global_dpd_->contract444(&L, &I, &W, 0, 0, 2.0, 0.0);
424 424
    global_dpd_->buf4_close(&I);
425 425
    global_dpd_->buf4_close(&L);
@@ -428,18 +428,18 @@
Loading
428 428
    //  W_ibkl = <ib||cd> lambda_klcd
429 429
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[o,v]"), ID("[v>v]-"), ID("[o,v]"), ID("[v,v]"), 1,
430 430
                           "MO Ints <ov|vv>");
431 -
    global_dpd_->buf4_init(&L, PSIF_DCFT_DPD, 0, ID("[o,o]"), ID("[v>v]-"), ID("[o>o]-"), ID("[v>v]-"), 0,
431 +
    global_dpd_->buf4_init(&L, PSIF_DCT_DPD, 0, ID("[o,o]"), ID("[v>v]-"), ID("[o>o]-"), ID("[v>v]-"), 0,
432 432
                           "Lambda <oo|vv>");
433 -
    global_dpd_->buf4_init(&W, PSIF_DCFT_DPD, 0, ID("[o,v]"), ID("[o,o]"), ID("[o,v]"), ID("[o>o]-"), 0, "W <ov|oo>");
433 +
    global_dpd_->buf4_init(&W, PSIF_DCT_DPD, 0, ID("[o,v]"), ID("[o,o]"), ID("[o,v]"), ID("[o>o]-"), 0, "W <ov|oo>");
434 434
    global_dpd_->contract444(&I, &L, &W, 0, 0, 2.0, 0.0);
435 435
    global_dpd_->buf4_close(&I);
436 436
    global_dpd_->buf4_close(&L);
437 437
    global_dpd_->buf4_close(&W);
438 438
439 439
    // X_IA +=  1/4 W_IBKL lambda_KLAB
440 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
441 -
    global_dpd_->buf4_init(&W, PSIF_DCFT_DPD, 0, ID("[O,V]"), ID("[O,O]"), ID("[O,V]"), ID("[O>O]-"), 0, "W <OV|OO>");
442 -
    global_dpd_->buf4_init(&LL, PSIF_DCFT_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O>O]-"), ID("[V>V]-"), 0,
440 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
441 +
    global_dpd_->buf4_init(&W, PSIF_DCT_DPD, 0, ID("[O,V]"), ID("[O,O]"), ID("[O,V]"), ID("[O>O]-"), 0, "W <OV|OO>");
442 +
    global_dpd_->buf4_init(&LL, PSIF_DCT_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O>O]-"), ID("[V>V]-"), 0,
443 443
                           "Lambda <OO|VV>");
444 444
445 445
    global_dpd_->contract442(&W, &LL, &X, 0, 2, 0.25, 1.0);
@@ -448,9 +448,9 @@
Loading
448 448
    global_dpd_->file2_close(&X);
449 449
450 450
    // X_IA +=  1/2 W_KlIb lambda_KlAb
451 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
452 -
    global_dpd_->buf4_init(&W, PSIF_DCFT_DPD, 0, ID("[O,o]"), ID("[O,v]"), ID("[O,o]"), ID("[O,v]"), 0, "W <Oo|Ov>");
453 -
    global_dpd_->buf4_init(&LL, PSIF_DCFT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
451 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
452 +
    global_dpd_->buf4_init(&W, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[O,v]"), ID("[O,o]"), ID("[O,v]"), 0, "W <Oo|Ov>");
453 +
    global_dpd_->buf4_init(&LL, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
454 454
                           "Lambda <Oo|Vv>");
455 455
456 456
    global_dpd_->contract442(&W, &LL, &X, 2, 2, 0.5, 1.0);
@@ -459,9 +459,9 @@
Loading
459 459
    global_dpd_->file2_close(&X);
460 460
461 461
    // X_ia +=  1/2 W_LkBi lambda_LkBa
462 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
463 -
    global_dpd_->buf4_init(&W, PSIF_DCFT_DPD, 0, ID("[O,o]"), ID("[V,o]"), ID("[O,o]"), ID("[V,o]"), 0, "W <Oo|Vo>");
464 -
    global_dpd_->buf4_init(&LL, PSIF_DCFT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
462 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
463 +
    global_dpd_->buf4_init(&W, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[V,o]"), ID("[O,o]"), ID("[V,o]"), 0, "W <Oo|Vo>");
464 +
    global_dpd_->buf4_init(&LL, PSIF_DCT_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
465 465
                           "Lambda <Oo|Vv>");
466 466
467 467
    global_dpd_->contract442(&W, &LL, &X, 3, 3, 0.5, 1.0);
@@ -470,9 +470,9 @@
Loading
470 470
    global_dpd_->file2_close(&X);
471 471
472 472
    // X_ia += 1/4 W_ibkl lambda_klab
473 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
474 -
    global_dpd_->buf4_init(&W, PSIF_DCFT_DPD, 0, ID("[o,v]"), ID("[o,o]"), ID("[o,v]"), ID("[o>o]-"), 0, "W <ov|oo>");
475 -
    global_dpd_->buf4_init(&LL, PSIF_DCFT_DPD, 0, ID("[o,o]"), ID("[v,v]"), ID("[o>o]-"), ID("[v>v]-"), 0,
473 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
474 +
    global_dpd_->buf4_init(&W, PSIF_DCT_DPD, 0, ID("[o,v]"), ID("[o,o]"), ID("[o,v]"), ID("[o>o]-"), 0, "W <ov|oo>");
475 +
    global_dpd_->buf4_init(&LL, PSIF_DCT_DPD, 0, ID("[o,o]"), ID("[v,v]"), ID("[o>o]-"), ID("[v>v]-"), 0,
476 476
                           "Lambda <oo|vv>");
477 477
478 478
    global_dpd_->contract442(&W, &LL, &X, 0, 2, 0.25, 1.0);
@@ -485,10 +485,10 @@
Loading
485 485
    //
486 486
487 487
    // X_IA += <BI||JK> Г_BAJK
488 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
488 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
489 489
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[V,O]"), ID("[O,O]"), ID("[V,O]"), ID("[O,O]"), 1,
490 490
                           "MO Ints <VO|OO>");
491 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[V,V]"), ID("[O,O]"), ID("[V>V]-"), ID("[O>O]-"), 0,
491 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[V,V]"), ID("[O,O]"), ID("[V>V]-"), ID("[O>O]-"), 0,
492 492
                           "Gamma <VV|OO>");
493 493
494 494
    global_dpd_->contract442(&I, &G, &X, 1, 1, 1.0, 1.0);
@@ -497,10 +497,10 @@
Loading
497 497
    global_dpd_->file2_close(&X);
498 498
499 499
    // X_IA += 2 * <Ib|Jk> Г_AbJk
500 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
500 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
501 501
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[O,o]"), ID("[O,v]"), ID("[O,o]"), 0,
502 502
                           "MO Ints <Ov|Oo>");
503 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), 0,
503 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), 0,
504 504
                           "Gamma <Vv|Oo>");
505 505
506 506
    global_dpd_->contract442(&I, &G, &X, 0, 0, 2.0, 1.0);
@@ -509,10 +509,10 @@
Loading
509 509
    global_dpd_->file2_close(&X);
510 510
511 511
    // X_ia += <bi||jk> Г_bajk
512 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
512 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
513 513
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[v,o]"), ID("[o,o]"), ID("[v,o]"), ID("[o,o]"), 1,
514 514
                           "MO Ints <vo|oo>");
515 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[v,v]"), ID("[o,o]"), ID("[v>v]-"), ID("[o>o]-"), 0,
515 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[v,v]"), ID("[o,o]"), ID("[v>v]-"), ID("[o>o]-"), 0,
516 516
                           "Gamma <vv|oo>");
517 517
518 518
    global_dpd_->contract442(&I, &G, &X, 1, 1, 1.0, 1.0);
@@ -521,10 +521,10 @@
Loading
521 521
    global_dpd_->file2_close(&X);
522 522
523 523
    // X_ia += 2 * <Bi|Jk> Г_BaJk
524 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
524 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
525 525
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[V,o]"), ID("[O,o]"), ID("[V,o]"), ID("[O,o]"), 0,
526 526
                           "MO Ints <Vo|Oo>");
527 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), 0,
527 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), 0,
528 528
                           "Gamma <Vv|Oo>");
529 529
530 530
    global_dpd_->contract442(&I, &G, &X, 1, 1, 2.0, 1.0);
@@ -537,10 +537,10 @@
Loading
537 537
    //
538 538
539 539
    // X_IA += <JB||KI> Г_JBKA
540 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
540 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
541 541
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,V]"), ID("[O,O]"), ID("[O,V]"), ID("[O,O]"), 1,
542 542
                           "MO Ints <OV|OO>");
543 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), 0,
543 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), 0,
544 544
                           "Gamma <OV|OV>");
545 545
546 546
    global_dpd_->contract442(&I, &G, &X, 3, 3, 1.0, 1.0);
@@ -549,10 +549,10 @@
Loading
549 549
    global_dpd_->file2_close(&X);
550 550
551 551
    // X_IA += <kB|jI> Г_kBjA
552 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
552 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
553 553
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[o,V]"), ID("[o,O]"), ID("[o,V]"), ID("[o,O]"), 0,
554 554
                           "MO Ints <oV|oO>");
555 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[o,V]"), ID("[o,V]"), ID("[o,V]"), ID("[o,V]"), 0,
555 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[o,V]"), ID("[o,V]"), ID("[o,V]"), ID("[o,V]"), 0,
556 556
                           "Gamma <oV|oV>");
557 557
558 558
    global_dpd_->contract442(&I, &G, &X, 3, 3, 1.0, 1.0);
@@ -563,10 +563,10 @@
Loading
563 563
    // X_IA -= <Kb|jI> Г_KbjA
564 564
    // Note: <Kb|jI> integrals are resorted <bK|jI> integrals.
565 565
    // <Kb||jI> Г_KbjA = (-1) * <bK|jI> * Г_KbjA
566 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
566 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('O'), ID('V'), "X <O|V>");
567 567
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[o,O]"), ID("[O,v]"), ID("[o,O]"), 0,
568 568
                           "MO Ints <Ov|oO>");
569 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,v]"), ID("[o,V]"), ID("[O,v]"), ID("[o,V]"), 0,
569 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,v]"), ID("[o,V]"), ID("[O,v]"), ID("[o,V]"), 0,
570 570
                           "Gamma <Ov|oV>");
571 571
572 572
    global_dpd_->contract442(&I, &G, &X, 3, 3, -1.0, 1.0);
@@ -575,10 +575,10 @@
Loading
575 575
    global_dpd_->file2_close(&X);
576 576
577 577
    // X_ia += <jb||ki> Г_jbka
578 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
578 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
579 579
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[o,v]"), ID("[o,o]"), ID("[o,v]"), ID("[o,o]"), 1,
580 580
                           "MO Ints <ov|oo>");
581 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), 0,
581 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), 0,
582 582
                           "Gamma <ov|ov>");
583 583
584 584
    global_dpd_->contract442(&I, &G, &X, 3, 3, 1.0, 1.0);
@@ -587,10 +587,10 @@
Loading
587 587
    global_dpd_->file2_close(&X);
588 588
589 589
    // X_ia += <Kb|Ji> Г_KbJa
590 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
590 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
591 591
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[O,o]"), ID("[O,v]"), ID("[O,o]"), 0,
592 592
                           "MO Ints <Ov|Oo>");
593 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), 0,
593 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), 0,
594 594
                           "Gamma <Ov|Ov>");
595 595
596 596
    global_dpd_->contract442(&I, &G, &X, 3, 3, 1.0, 1.0);
@@ -602,23 +602,23 @@
Loading
602 602
    // Note: <kB|Ji> integrals are resorted <Bk|Ji> integrals.
603 603
    // <kB||Ji> Г_kBJa = (-1) * <Bk|Ji> * Г_kBJa
604 604
605 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
605 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('o'), ID('v'), "X <o|v>");
606 606
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[o,V]"), ID("[O,o]"), ID("[o,V]"), ID("[O,o]"), 0,
607 607
                           "MO Ints <oV|Oo>");
608 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[o,V]"), ID("[O,v]"), ID("[o,V]"), ID("[O,v]"), 0,
608 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[o,V]"), ID("[O,v]"), ID("[o,V]"), ID("[O,v]"), 0,
609 609
                           "Gamma <oV|Ov>");
610 610
611 611
    global_dpd_->contract442(&I, &G, &X, 3, 3, -1.0, 1.0);
612 612
    global_dpd_->buf4_close(&G);
613 613
    global_dpd_->buf4_close(&I);
614 614
    global_dpd_->file2_close(&X);
615 615
616 -
    psio_->close(PSIF_DCFT_DENSITY, 1);
616 +
    psio_->close(PSIF_DCT_DENSITY, 1);
617 617
    psio_->close(PSIF_LIBTRANS_DPD, 1);
618 618
}
619 619
620 -
void DCFTSolver::compute_orbital_gradient_VO() {
621 -
    psio_->open(PSIF_DCFT_DENSITY, PSIO_OPEN_OLD);
620 +
void DCTSolver::compute_orbital_gradient_VO() {
621 +
    psio_->open(PSIF_DCT_DENSITY, PSIO_OPEN_OLD);
622 622
    psio_->open(PSIF_LIBTRANS_DPD, PSIO_OPEN_OLD);
623 623
624 624
    dpdbuf4 G, I;
@@ -627,9 +627,9 @@
Loading
627 627
    // X_VO: One-electron contributions
628 628
629 629
    // X_AI = H_JA Tau_JI
630 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
630 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
631 631
    global_dpd_->file2_init(&H, PSIF_LIBTRANS_DPD, 0, ID('O'), ID('V'), "H <O|V>");
632 -
    global_dpd_->file2_init(&T, PSIF_DCFT_DPD, 0, ID('O'), ID('O'), "Tau <O|O>");
632 +
    global_dpd_->file2_init(&T, PSIF_DCT_DPD, 0, ID('O'), ID('O'), "Tau <O|O>");
633 633
    global_dpd_->file2_mat_init(&X);
634 634
    global_dpd_->file2_mat_init(&H);
635 635
    global_dpd_->file2_mat_init(&T);
@@ -653,9 +653,9 @@
Loading
653 653
    global_dpd_->file2_close(&X);
654 654
655 655
    // X_ai = H_ja Tau_ji
656 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
656 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
657 657
    global_dpd_->file2_init(&H, PSIF_LIBTRANS_DPD, 0, ID('o'), ID('v'), "H <o|v>");
658 -
    global_dpd_->file2_init(&T, PSIF_DCFT_DPD, 0, ID('o'), ID('o'), "Tau <o|o>");
658 +
    global_dpd_->file2_init(&T, PSIF_DCT_DPD, 0, ID('o'), ID('o'), "Tau <o|o>");
659 659
    global_dpd_->file2_mat_init(&X);
660 660
    global_dpd_->file2_mat_init(&H);
661 661
    global_dpd_->file2_mat_init(&T);
@@ -685,10 +685,10 @@
Loading
685 685
    //
686 686
687 687
    // X_AI += 2 * <AJ||KL> Г_IJKL
688 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
688 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
689 689
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[V,O]"), ID("[O,O]"), ID("[V,O]"), ID("[O,O]"), 1,
690 690
                           "MO Ints <VO|OO>");
691 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,O]"), ID("[O,O]"), ID("[O>O]-"), ID("[O>O]-"), 0,
691 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,O]"), ID("[O,O]"), ID("[O>O]-"), ID("[O>O]-"), 0,
692 692
                           "Gamma <OO|OO>");
693 693
694 694
    global_dpd_->contract442(&I, &G, &X, 0, 0, 2.0, 1.0);
@@ -697,10 +697,10 @@
Loading
697 697
    global_dpd_->file2_close(&X);
698 698
699 699
    // X_AI += 4 * <Aj|Kl> Г_IjKl
700 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
700 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
701 701
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[V,o]"), ID("[O,o]"), ID("[V,o]"), ID("[O,o]"), 0,
702 702
                           "MO Ints <Vo|Oo>");
703 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), 0,
703 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), 0,
704 704
                           "Gamma <Oo|Oo>");
705 705
706 706
    global_dpd_->contract442(&I, &G, &X, 0, 0, 4.0, 1.0);
@@ -709,10 +709,10 @@
Loading
709 709
    global_dpd_->file2_close(&X);
710 710
711 711
    // X_ai += 2 * <aj||kl> Г_ijkl
712 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
712 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
713 713
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[v,o]"), ID("[o,o]"), ID("[v,o]"), ID("[o,o]"), 1,
714 714
                           "MO Ints <vo|oo>");
715 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[o,o]"), ID("[o,o]"), ID("[o>o]-"), ID("[o>o]-"), 0,
715 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[o,o]"), ID("[o,o]"), ID("[o>o]-"), ID("[o>o]-"), 0,
716 716
                           "Gamma <oo|oo>");
717 717
718 718
    global_dpd_->contract442(&I, &G, &X, 0, 0, 2.0, 1.0);
@@ -721,10 +721,10 @@
Loading
721 721
    global_dpd_->file2_close(&X);
722 722
723 723
    // X_AI += 4 * <Ja|Kl> Г_JiKl
724 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
724 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
725 725
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[O,o]"), ID("[O,v]"), ID("[O,o]"), 0,
726 726
                           "MO Ints <Ov|Oo>");
727 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), 0,
727 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), ID("[O,o]"), 0,
728 728
                           "Gamma <Oo|Oo>");
729 729
730 730
    global_dpd_->contract442(&I, &G, &X, 1, 1, 4.0, 1.0);
@@ -737,10 +737,10 @@
Loading
737 737
    //
738 738
739 739
    // X_AI += <JA||BC> Г_JIBC
740 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
740 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
741 741
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,V]"), ID("[V,V]"), ID("[O,V]"), ID("[V,V]"), 1,
742 742
                           "MO Ints <OV|VV>");
743 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O>O]-"), ID("[V>V]-"), 0,
743 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O>O]-"), ID("[V>V]-"), 0,
744 744
                           "Gamma <OO|VV>");
745 745
746 746
    global_dpd_->contract442(&I, &G, &X, 1, 1, 1.0, 1.0);
@@ -749,10 +749,10 @@
Loading
749 749
    global_dpd_->file2_close(&X);
750 750
751 751
    // X_AI += <Aj|Bc> Г_IjBc
752 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
752 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
753 753
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[V,o]"), ID("[V,v]"), ID("[V,o]"), ID("[V,v]"), 0,
754 754
                           "MO Ints <Vo|Vv>");
755 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
755 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
756 756
                           "Gamma <Oo|Vv>");
757 757
758 758
    global_dpd_->contract442(&I, &G, &X, 0, 0, 2.0, 1.0);
@@ -761,10 +761,10 @@
Loading
761 761
    global_dpd_->file2_close(&X);
762 762
763 763
    // X_ai += <ja||bc> Г_jibc
764 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
764 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
765 765
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[o,v]"), ID("[v,v]"), ID("[o,v]"), ID("[v,v]"), 1,
766 766
                           "MO Ints <ov|vv>");
767 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[o,o]"), ID("[v,v]"), ID("[o>o]-"), ID("[v>v]-"), 0,
767 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[o,o]"), ID("[v,v]"), ID("[o>o]-"), ID("[v>v]-"), 0,
768 768
                           "Gamma <oo|vv>");
769 769
770 770
    global_dpd_->contract442(&I, &G, &X, 1, 1, 1.0, 1.0);
@@ -773,10 +773,10 @@
Loading
773 773
    global_dpd_->file2_close(&X);
774 774
775 775
    // X_ai += <Ja|Bc> Г_JiBc
776 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
776 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
777 777
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[V,v]"), ID("[O,v]"), ID("[V,v]"), 0,
778 778
                           "MO Ints <Ov|Vv>");
779 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
779 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
780 780
                           "Gamma <Oo|Vv>");
781 781
782 782
    global_dpd_->contract442(&I, &G, &X, 1, 1, 2.0, 1.0);
@@ -789,10 +789,10 @@
Loading
789 789
    //
790 790
791 791
    // X_AI += <JB||AC> Г_JBIC
792 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
792 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
793 793
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,V]"), ID("[V,V]"), ID("[O,V]"), ID("[V,V]"), 1,
794 794
                           "MO Ints <OV|VV>");
795 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), 0,
795 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), ID("[O,V]"), 0,
796 796
                           "Gamma <OV|OV>");
797 797
798 798
    global_dpd_->contract442(&I, &G, &X, 2, 2, 1.0, 1.0);
@@ -801,10 +801,10 @@
Loading
801 801
    global_dpd_->file2_close(&X);
802 802
803 803
    // X_AI += <Jb|Ac> Г_JbIc
804 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
804 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
805 805
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[V,v]"), ID("[O,v]"), ID("[V,v]"), 0,
806 806
                           "MO Ints <Ov|Vv>");
807 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), 0,
807 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), ID("[O,v]"), 0,
808 808
                           "Gamma <Ov|Ov>");
809 809
810 810
    global_dpd_->contract442(&I, &G, &X, 2, 2, 1.0, 1.0);
@@ -815,10 +815,10 @@
Loading
815 815
    // X_AI -= <jB|Ac> Г_jBIc
816 816
    // Note: <jB|Ac> integrals are resorted <Bj|Ac> integrals.
817 817
    // <jB||Ac> Г_jBIc = (-1) * <Bj|Ac> Г_jBIc
818 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
818 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('V'), ID('O'), "X <V|O>");
819 819
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[o,V]"), ID("[V,v]"), ID("[o,V]"), ID("[V,v]"), 0,
820 820
                           "MO Ints <oV|Vv>");
821 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[o,V]"), ID("[O,v]"), ID("[o,V]"), ID("[O,v]"), 0,
821 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[o,V]"), ID("[O,v]"), ID("[o,V]"), ID("[O,v]"), 0,
822 822
                           "Gamma <oV|Ov>");
823 823
824 824
    global_dpd_->contract442(&I, &G, &X, 2, 2, -1.0, 1.0);
@@ -827,10 +827,10 @@
Loading
827 827
    global_dpd_->file2_close(&X);
828 828
829 829
    // X_ai += <jb||ac> Г_jbic
830 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
830 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
831 831
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[o,v]"), ID("[v,v]"), ID("[o,v]"), ID("[v,v]"), 1,
832 832
                           "MO Ints <ov|vv>");
833 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), 0,
833 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), ID("[o,v]"), 0,
834 834
                           "Gamma <ov|ov>");
835 835
836 836
    global_dpd_->contract442(&I, &G, &X, 2, 2, 1.0, 1.0);
@@ -839,10 +839,10 @@
Loading
839 839
    global_dpd_->file2_close(&X);
840 840
841 841
    // X_ai += <jB|aC> Г_jBiC
842 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
842 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
843 843
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[o,V]"), ID("[v,V]"), ID("[o,V]"), ID("[v,V]"), 0,
844 844
                           "MO Ints <oV|vV>");
845 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[o,V]"), ID("[o,V]"), ID("[o,V]"), ID("[o,V]"), 0,
845 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[o,V]"), ID("[o,V]"), ID("[o,V]"), ID("[o,V]"), 0,
846 846
                           "Gamma <oV|oV>");
847 847
848 848
    global_dpd_->contract442(&I, &G, &X, 2, 2, 1.0, 1.0);
@@ -853,23 +853,23 @@
Loading
853 853
    // X_ai -= <Jb|aC> Г_JbiC
854 854
    // Note: <Jb|aC> integrals are resorted <bJ|aC> integrals.
855 855
    // <Jb||aC> Г_JbiC = (-1) * <bJ|aC> Г_JbiC
856 -
    global_dpd_->file2_init(&X, PSIF_DCFT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
856 +
    global_dpd_->file2_init(&X, PSIF_DCT_DPD, 0, ID('v'), ID('o'), "X <v|o>");
857 857
    global_dpd_->buf4_init(&I, PSIF_LIBTRANS_DPD, 0, ID("[O,v]"), ID("[v,V]"), ID("[O,v]"), ID("[v,V]"), 0,
858 858
                           "MO Ints <Ov|vV>");
859 -
    global_dpd_->buf4_init(&G, PSIF_DCFT_DENSITY, 0, ID("[O,v]"), ID("[o,V]"), ID("[O,v]"), ID("[o,V]"), 0,
859 +
    global_dpd_->buf4_init(&G, PSIF_DCT_DENSITY, 0, ID("[O,v]"), ID("[o,V]"), ID("[O,v]"), ID("[o,V]"), 0,
860 860
                           "Gamma <Ov|oV>");
861 861
862 862
    global_dpd_->contract442(&I, &G, &X, 2, 2, -1.0, 1.0);
863 863
    global_dpd_->buf4_close(&G);
864 864
    global_dpd_->buf4_close(&I);
865 865
    global_dpd_->file2_close(&X);
866 866
867 -
    psio_->close(PSIF_DCFT_DENSITY, 1);
867 +
    psio_->close(PSIF_DCT_DENSITY, 1);
868 868
    psio_->close(PSIF_LIBTRANS_DPD, 1);
869 869
}
870 870
871 -
void DCFTSolver::compute_orbital_rotation_jacobi() {
872 -
    dcft_timer_on("DCFTSolver::compute_orbital_rotation_jacobi()");
871 +
void DCTSolver::compute_orbital_rotation_jacobi() {
872 +
    dct_timer_on("DCTSolver::compute_orbital_rotation_jacobi()");
873 873
874 874
    // Determine the orbital rotation step
875 875
    // Alpha spin
@@ -900,11 +900,11 @@
Loading
900 900
    Xtotal_a_->add(X_a_);
901 901
    Xtotal_b_->add(X_b_);
902 902
903 -
    dcft_timer_off("DCFTSolver::compute_orbital_rotation_jacobi()");
903 +
    dct_timer_off("DCTSolver::compute_orbital_rotation_jacobi()");
904 904
}
905 905
906 -
void DCFTSolver::rotate_orbitals() {
907 -
    dcft_timer_on("DCFTSolver::rotate_orbitals()");
906 +
void DCTSolver::rotate_orbitals() {
907 +
    dct_timer_on("DCTSolver::rotate_orbitals()");
908 908
909 909
    // Initialize the orbital rotation matrix
910 910
    auto U_a = std::make_shared<Matrix>("Orbital rotation matrix (Alpha)", nirrep_, nmopi_, nmopi_);
@@ -949,8 +949,8 @@
Loading
949 949
    Ca_->gemm(false, false, 1.0, old_ca_, U_a, 0.0);
950 950
    Cb_->gemm(false, false, 1.0, old_cb_, U_b, 0.0);
951 951
952 -
    dcft_timer_off("DCFTSolver::rotate_orbitals()");
952 +
    dct_timer_off("DCTSolver::rotate_orbitals()");
953 953
}
954 954
955 -
}  // namespace dcft
955 +
}  // namespace dct
956 956
}  // namespace psi

@@ -697,7 +697,7 @@
Loading
697 697
698 698
    # Process "basis name? { ... }"
699 699
    basis_block = re.compile(
700 -
        r'^(\s*?)(basis|df_basis_scf|df_basis_mp2|df_basis_cc|df_basis_sapt)[=\s]*(\w*?)\s*\{(.*?)\}',
700 +
        r'^(\s*?)(basis|df_basis_scf|df_basis_mp2|df_basis_cc|df_basis_sapt|df_basis_sad|df_basis_dct)[=\s]*(\w*?)\s*\{(.*?)\}',
701 701
        re.MULTILINE | re.DOTALL | re.IGNORECASE)
702 702
    temp = re.sub(basis_block, process_basis_block, temp)
703 703

@@ -31,14 +31,14 @@
Loading
31 31
#include "psi4/libqt/qt.h"
32 32
#include "psi4/libiwl/iwl.h"
33 33
#include "psi4/libdiis/diismanager.h"
34 -
#include "dcft.h"
34 +
#include "dct.h"
35 35
#include "psi4/psifiles.h"
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37 37
namespace psi {
38 -
namespace dcft {
38 +
namespace dct {
39 39
40 -
void DCFTSolver::compute_unrelaxed_density_OOOO_RHF() {
41 -
    psio_->open(PSIF_DCFT_DENSITY, PSIO_OPEN_OLD);
40 +
void DCTSolver::compute_unrelaxed_density_OOOO_RHF() {
41 +
    psio_->open(PSIF_DCT_DENSITY, PSIO_OPEN_OLD);
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43 43
    dpdbuf4 LLab, Lab, Gab;
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@@ -47,11 +47,11 @@
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    // Gamma_ijkl = 1/16 (Lambda_ijab * Z_klab + Z_ijab * Lambda_klab)
48 48
49 49
    // The Alpha - Beta case
50 -
    global_dpd_->buf4_init(&Lab, PSIF_DCFT_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
50 +
    global_dpd_->buf4_init(&Lab, PSIF_DCT_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
51 51
                           "Lambda SF <OO|VV>");  // Lambda <Oo|Vv>
52 -
    global_dpd_->buf4_init(&LLab, PSIF_DCFT_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
52 +
    global_dpd_->buf4_init(&LLab, PSIF_DCT_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
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                           "Lambda SF <OO|VV>");  // Lambda <Oo|Vv>
54 -
    global_dpd_->buf4_init(&Gab, PSIF_DCFT_DENSITY, 0, ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), 0,
54 +
    global_dpd_->buf4_init(&Gab, PSIF_DCT_DENSITY, 0, ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), 0,
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                           "Gamma SF <OO|OO>");  // Gamma <Oo|Oo>
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    global_dpd_->contract444(&Lab, &LLab, &Gab, 0, 0, 0.25, 0.0);
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    global_dpd_->buf4_close(&Gab);
@@ -60,7 +60,7 @@
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    // Add the terms containing one-particle densities to Gamma OOOO
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63 -
    global_dpd_->buf4_init(&Gab, PSIF_DCFT_DENSITY, 0, ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), 0,
63 +
    global_dpd_->buf4_init(&Gab, PSIF_DCT_DENSITY, 0, ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), 0,
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                           "Gamma SF <OO|OO>");  // Gamma <Oo|Oo>
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    for (int h = 0; h < nirrep_; ++h) {
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        global_dpd_->buf4_mat_irrep_init(&Gab, h);
@@ -99,35 +99,35 @@
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    // Form Alpha-Alpha Gamma_OOOO case for later use
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    // Gamma_IJKL = Gamma_IjKl - Gamma_JiKl
102 -
    global_dpd_->buf4_init(&Gab, PSIF_DCFT_DENSITY, 0, ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), 1,
102 +
    global_dpd_->buf4_init(&Gab, PSIF_DCT_DENSITY, 0, ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), ID("[O,O]"), 1,
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                           "Gamma SF <OO|OO>");
104 -
    global_dpd_->buf4_copy(&Gab, PSIF_DCFT_DENSITY, "Gamma <OO|OO>");
104 +
    global_dpd_->buf4_copy(&Gab, PSIF_DCT_DENSITY, "Gamma <OO|OO>");
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    global_dpd_->buf4_close(&Gab);
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107 -
    psio_->close(PSIF_DCFT_DENSITY, 1);
107 +
    psio_->close(PSIF_DCT_DENSITY, 1);
108 108
}
109 109
110 -
void DCFTSolver::compute_unrelaxed_density_OOVV_RHF() {
111 -
    psio_->open(PSIF_DCFT_DENSITY, PSIO_OPEN_OLD);
110 +
void DCTSolver::compute_unrelaxed_density_OOVV_RHF() {
111 +
    psio_->open(PSIF_DCT_DENSITY, PSIO_OPEN_OLD);
112 112
113 113
    dpdbuf4 Lab, Gab;
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    /*
116 116
     * The OOVV and VVOO blocks
117 117
     */
118 118
119 -
    global_dpd_->buf4_init(&Lab, PSIF_DCFT_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
119 +
    global_dpd_->buf4_init(&Lab, PSIF_DCT_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
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                           "Lambda SF <OO|VV>");                          // Lambda <Oo|Vv>
121 -
    global_dpd_->buf4_copy(&Lab, PSIF_DCFT_DENSITY, "Gamma SF <OO|VV>");  // Gamma <Oo|Vv>
122 -
    global_dpd_->buf4_sort(&Lab, PSIF_DCFT_DENSITY, rspq, ID("[V,V]"), ID("[O,O]"),
121 +
    global_dpd_->buf4_copy(&Lab, PSIF_DCT_DENSITY, "Gamma SF <OO|VV>");  // Gamma <Oo|Vv>
122 +
    global_dpd_->buf4_sort(&Lab, PSIF_DCT_DENSITY, rspq, ID("[V,V]"), ID("[O,O]"),
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                           "Gamma SF <VV|OO>");  // Gamma <Vv|Oo>
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    global_dpd_->buf4_close(&Lab);
125 125
126 -
    global_dpd_->buf4_init(&Gab, PSIF_DCFT_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
126 +
    global_dpd_->buf4_init(&Gab, PSIF_DCT_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
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                           "Gamma SF <OO|VV>");  // Gamma <Oo|Vv>
128 128
    global_dpd_->buf4_scm(&Gab, 0.5);
129 129
    global_dpd_->buf4_close(&Gab);
130 -
    global_dpd_->buf4_init(&Gab, PSIF_DCFT_DENSITY, 0, ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), 0,
130 +
    global_dpd_->buf4_init(&Gab, PSIF_DCT_DENSITY, 0, ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), 0,
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                           "Gamma SF <VV|OO>");  // Gamma <Vv|Oo>
132 132
    global_dpd_->buf4_scm(&Gab, 0.5);
133 133
    global_dpd_->buf4_close(&Gab);
@@ -136,17 +136,17 @@
Loading
136 136
    // Gamma_IJAB = Gamma_IjAb - Gamma_JiAb
137 137
    dpdbuf4 Gaa, T;
138 138
139 -
    global_dpd_->buf4_init(&Gaa, PSIF_DCFT_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 1,
139 +
    global_dpd_->buf4_init(&Gaa, PSIF_DCT_DENSITY, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 1,
140 140
                           "Gamma SF <OO|VV>");
141 -
    global_dpd_->buf4_copy(&Gaa, PSIF_DCFT_DENSITY, "Gamma <OO|VV>");
142 -
    global_dpd_->buf4_sort(&Gaa, PSIF_DCFT_DENSITY, rspq, ID("[V,V]"), ID("[O,O]"), "Gamma <VV|OO>");
141 +
    global_dpd_->buf4_copy(&Gaa, PSIF_DCT_DENSITY, "Gamma <OO|VV>");
142 +
    global_dpd_->buf4_sort(&Gaa, PSIF_DCT_DENSITY, rspq, ID("[V,V]"), ID("[O,O]"), "Gamma <VV|OO>");
143 143
    global_dpd_->buf4_close(&Gaa);
144 144
145 -
    psio_->close(PSIF_DCFT_DENSITY, 1);
145 +
    psio_->close(PSIF_DCT_DENSITY, 1);
146 146
}
147 147
148 -
void DCFTSolver::compute_unrelaxed_density_OVOV_RHF() {
149 -
    psio_->open(PSIF_DCFT_DENSITY, PSIO_OPEN_OLD);
148 +
void DCTSolver::compute_unrelaxed_density_OVOV_RHF() {
149 +
    psio_->open(PSIF_DCT_DENSITY, PSIO_OPEN_OLD);
150 150
151 151
    dpdbuf4 LLaa, LLab, LLbb, Laa, Lab, Lbb, Gaa, Gab, Gba, Gbb, Tab;
152 152
@@ -158,19 +158,19 @@
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