diff --git a/input/methods b/input/methods index 563d0b9..4523991 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 T F # G0T0 evGT qsGT F F F # * unrestricted version available diff --git a/input/options b/input/options index 010ddf5..a766382 100644 --- a/input/options +++ b/input/options @@ -5,14 +5,14 @@ # CC: maxSCF thresh DIIS n_diis 64 0.0000001 T 5 # spin: TDA singlet triplet spin_conserved spin_flip - T T T T T + F T T T T # GF: maxSCF thresh DIIS n_diis lin eta renorm reg 256 0.00001 T 5 T 0.0 0 F # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg - 256 0.00001 T 5 T 0.01 F F F F + 256 0.00001 T 5 T 0.01 F F T F # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg 10 0.00001 T 5 T 0.0 F F # ACFDT: AC Kx XBS F T T # BSE: BSE dBSE dTDA evDyn ppBSE BSE2 - T F T F F F + F F T F F F diff --git a/int/ERI.Hu.dat b/int/ERI.Hu.dat index 95ec6f7..e7b1d13 100644 --- a/int/ERI.Hu.dat +++ b/int/ERI.Hu.dat @@ -1,2 +1,2 @@ -1 1 1 1 5. -2 2 2 2 5. +1 1 1 1 1. +2 2 2 2 1. diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90 index d5e8dd0..9dc0b98 100644 --- a/src/GW/ufG0W0.f90 +++ b/src/GW/ufG0W0.f90 @@ -57,6 +57,11 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W) ! Dimension of the supermatrix + write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!' + write(*,*) + +! Dimension of the supermatrix + n2h1p = nO*nO*nV n2p1h = nV*nV*nO nH = 1 + n2h1p + n2p1h @@ -342,7 +347,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W) klc = klc + 1 - if(abs(cGW(1+klc,s)) > cutoff2) & + if(abs(cGW(1+klc,s)) > cutoff2) & write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') & ' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2 diff --git a/src/GW/ufGW.f90 b/src/GW/ufGW.f90 index d64807e..fe877e5 100644 --- a/src/GW/ufGW.f90 +++ b/src/GW/ufGW.f90 @@ -49,7 +49,7 @@ subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) ! Dimension of the supermatrix - n2h1p = nO*nO*nS + n2h1p = nO*nO*nV n2p1h = nV*nV*nO nH = nBas + n2h1p + n2p1h