diff --git a/input/methods b/input/methods index 72b9588..951d243 100644 --- a/input/methods +++ b/input/methods @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW - F F F F F F + T F F F F F # G0T0 evGT qsGT ehG0T0 F F F T # * unrestricted version available diff --git a/input/options b/input/options index 9ec4b17..71de6ce 100644 --- a/input/options +++ b/input/options @@ -15,4 +15,4 @@ # ACFDT: AC Kx XBS F T T # BSE: BSE dBSE dTDA evDyn ppBSE BSE2 - T T T F F F + F T T F F F diff --git a/mol/h2.xyz b/mol/h2.xyz index 1ae74d6..8128fb2 100644 --- a/mol/h2.xyz +++ b/mol/h2.xyz @@ -1,4 +1,4 @@ 2 H 0. 0. 0. -H 0. 0. 1.2 +H 0. 0. 1.4 diff --git a/src/GT/ehGT_renormalization_factor.f90 b/src/GT/ehGT_renormalization_factor.f90 index bf99c9c..4e3696e 100644 --- a/src/GT/ehGT_renormalization_factor.f90 +++ b/src/GT/ehGT_renormalization_factor.f90 @@ -38,7 +38,7 @@ subroutine ehGT_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,Z) do i=nC+1,nO do m=1,nS eps = e(p) - e(i) + Om(m) - Z(p) = Z(p) - rhoL(p,i,m)*rhoR(p,i,m)*(eps/(eps**2 + eta**2))**2 + Z(p) = Z(p) - rhoL(i,p,m)*rhoR(i,p,m)*(eps/(eps**2 + eta**2))**2 end do end do end do diff --git a/src/GT/ehGT_self_energy_diag.f90 b/src/GT/ehGT_self_energy_diag.f90 index 5722dd0..6c9f88a 100644 --- a/src/GT/ehGT_self_energy_diag.f90 +++ b/src/GT/ehGT_self_energy_diag.f90 @@ -43,7 +43,7 @@ subroutine ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig do i=nC+1,nO do m=1,nS eps = e(p) - e(i) + Om(m) - SigC(p) = SigC(p) + rhoL(p,i,m)*rhoR(p,i,m)*eps/(eps**2 + eta**2) + SigC(p) = SigC(p) + rhoL(i,p,m)*rhoR(i,p,m)*eps/(eps**2 + eta**2) end do end do end do