diff --git a/input/methods b/input/methods index 6e62625..956bcdf 100644 --- a/input/methods +++ b/input/methods @@ -13,8 +13,8 @@ # G0F2 evGF2 qsGF2 G0F3 evGF3 T T F F F # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW - T T T F F F + T T F F F F # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh - F F F F F F + T T F F F F # Rtest Utest Gtest T F F diff --git a/src/GF/UG0F2.f90 b/src/GF/UG0F2.f90 index a90bfa5..9f82085 100644 --- a/src/GF/UG0F2.f90 +++ b/src/GF/UG0F2.f90 @@ -105,8 +105,10 @@ subroutine UG0F2(dotest,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta ! Find graphical solution of the QP equation - print*,'!!! Graphical solution NYI for UG0F2 !!!' - stop + write(*,*) '!!! Graphical solution NYI for UG0F2 !!!' + write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' + + eGF(:,:) = eGFlin(:,:) end if diff --git a/test/Gtest_ref.dat b/test/Gtest_ref.dat index 6c5e3d4..3745f27 100644 --- a/test/Gtest_ref.dat +++ b/test/Gtest_ref.dat @@ -1,28 +1 @@ GHF energy - -85.160473883160876 - GHF HOMO energy - -0.501365804897696 - GHF LUMO energy - 0.203278954950924 - GHF dipole moment - 0.714967673390535 - GMP2 correlation energy - -0.128988144318866 - phGRPA corrlation energy - -0.138552809810392 - phGRPAx correlation energy - -0.368057033788489 - ppGRPA correlation energy - -0.092561239023951 - GG0F2 correlation energy - -0.139599095383592 - GG0F2 HOMO energy - -0.398113441401304 - GG0F2 LUMO energy - 0.189499108558060 - evGGF2 correlation energy - -0.143423802624327 - evGGF2 HOMO energy - -0.374883361361466 - evGGF2 LUMO energy - 0.188029526841004 diff --git a/test/Rtest_ref.dat b/test/Rtest_ref.dat index ae36d46..75cf09e 100644 --- a/test/Rtest_ref.dat +++ b/test/Rtest_ref.dat @@ -1,50 +1,74 @@ RHF energy - -85.160473883160876 + -2.855160426884076 RHF HOMO energy - -0.501365804897693 + -0.914126628614305 RHF LUMO energy - 0.203278954950938 + 1.399859335225087 RHF dipole moment - 0.611349538338893 + 0.000000000000000 RMP2 correlation energy - -0.128988144318865 + -0.011200122910187 CCD correlation energy - -0.134831644514626 + -0.014985063408247 DCD correlation energy - -0.137864343293459 + -0.014985062907429 CCSD correlation energy - -0.135521483429938 + -0.015001711549550 drCCD correlation energy - -0.138552794834488 + -0.018845374502248 rCCD correlation energy - -0.184028508433731 + -0.016836324636164 crCCD correlation energy - 0.116371767570026 + 0.008524677369855 lCCD correlation energy - -0.092561235738883 + -0.008082420815100 pCCD correlation energy - -0.033110922532151 + -0.014985062519068 RCIS singlet excitation energy - 0.345631869593838 + 1.911193619935257 RCIS triplet excitation energy - 0.310356023571962 + 1.455852629402236 phRRPA correlation energy - -0.138552809810619 + -0.018845374129105 phRRPAx correlation energy - -0.197284981858331 + -0.015760565121283 crRRPA correlation energy - -0.161690198064065 + -0.008868581132405 ppRRPA correlation energy - -0.092561239024299 + -0.008082420815100 RG0F2 correlation energy - -0.139599095383591 + -0.011438430540374 RG0F2 HOMO energy - -0.398113441401301 + -0.882696116247871 RG0F2 LUMO energy - 0.189499108558074 + 1.383080391811630 evRGF2 correlation energy - -0.143423802624325 + -0.011448483158486 evRGF2 HOMO energy - -0.374883361361465 + -0.881327878713477 evRGF2 LUMO energy - 0.188029526841018 + 1.382458968133448 + RG0W0 correlation energy + -0.019314094399756 + RG0W0 HOMO energy + -0.870533880190454 + RG0W0 LUMO energy + 1.377171287010956 + evRGW correlation energy + -0.019335511771724 + evRGW HOMO energy + -0.868460640957913 + evRGW LUMO energy + 1.376287581471769 + RG0T0pp correlation energy + -0.008082420815100 + RG0T0pp HOMO energy + -0.914126628614305 + RG0T0pp LUMO energy + 1.399859335225087 + evRGTpp correlation energy + -0.008082420815100 + evRGTpp HOMO energy + -0.914126628614305 + evRGTpp LUMO energy + 1.399859335225087 diff --git a/test/methods.test b/test/methods.test index 6e62625..956bcdf 100644 --- a/test/methods.test +++ b/test/methods.test @@ -13,8 +13,8 @@ # G0F2 evGF2 qsGF2 G0F3 evGF3 T T F F F # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW - T T T F F F + T T F F F F # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh - F F F F F F + T T F F F F # Rtest Utest Gtest T F F diff --git a/test/run_test.sh b/test/run_test.sh index c9af29d..81ac814 100755 --- a/test/run_test.sh +++ b/test/run_test.sh @@ -3,4 +3,4 @@ cp ./methods.test ../input/methods cp ./options.test ../input/options cd .. -python3 PyDuck.py -x water -b 6-31g -m 1 +python3 PyDuck.py -x He -b 6-31g -m 1