diff --git a/input/methods b/input/methods index 768c20d..c965dd2 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F F T F + T F F F # MP2* MP3 MP2-F12 F F F # CCD DCD CCSD CCSD(T) @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* - F F F + T F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index 9ce0271..367898e 100644 --- a/input/options +++ b/input/options @@ -13,6 +13,6 @@ # ACFDT: AC Kx XBS F F T # BSE: BSE dBSE dTDA evDyn - F F T F + T T T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/src/GF/print_qsUGF2.f90 b/src/GF/print_qsUGF2.f90 index 8c83812..ffec3c1 100644 --- a/src/GF/print_qsUGF2.f90 +++ b/src/GF/print_qsUGF2.f90 @@ -145,9 +145,9 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K, write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au' write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGF2 + sum(Ec(:)),' au' + write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGF2,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' - write(*,'(A40,1X,F16.10,A3)') ' qsUGF2 energy: ',ENuc + EqsGF2 + sum(Ec(:)),' au' + write(*,'(A40,1X,F16.10,A3)') ' qsUGF2 energy: ',ENuc + EqsGF2,' au' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0 write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0