diff --git a/input/methods b/input/methods index 6bac133..817f4f1 100644 --- a/input/methods +++ b/input/methods @@ -3,7 +3,7 @@ # MP2* MP3 MP2-F12 F F F # CCD DCD CCSD CCSD(T) - F F F F + F F T F # drCCD rCCD lCCD pCCD F F F F # CIS* CIS(D) CID CISD FCI @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* - T F F + F F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index a4e9cf1..4282258 100644 --- a/input/options +++ b/input/options @@ -1,9 +1,9 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability - 1024 0.0000001 F 5 1 1 T F + 1024 0.000000001 F 5 1 1 T F # MP: # CC: maxSCF thresh DIIS n_diis - 64 0.00001 T 5 + 64 0.0000000001 T 5 # spin: TDA singlet triplet spin_conserved spin_flip T T T T T # GF: maxSCF thresh DIIS n_diis lin eta renorm diff --git a/src/GF/UG0F2.f90 b/src/GF/UG0F2.f90 index 8f64d4e..e39ab8c 100644 --- a/src/GF/UG0F2.f90 +++ b/src/GF/UG0F2.f90 @@ -105,7 +105,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta, ! Compute MP2 correlation energy - call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec) + call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eGF2,Ec) ! Dump results diff --git a/src/GF/evUGF2.f90 b/src/GF/evUGF2.f90 index 5072adb..5f4d0f3 100644 --- a/src/GF/evUGF2.f90 +++ b/src/GF/evUGF2.f90 @@ -126,7 +126,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved, ! Compute MP2 correlation energy - call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eHF,Ec) + call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EUHF,eGF2,Ec) ! Print results