diff --git a/input/methods b/input/methods index 979b54d..61c5be6 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 pCCD DCD CCSD CCSD(T) @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - F F F F F + T F F F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/src/GT/Bethe_Salpeter_Tmatrix.f90 b/src/GT/Bethe_Salpeter_Tmatrix.f90 index 05e019e..b314eb6 100644 --- a/src/GT/Bethe_Salpeter_Tmatrix.f90 +++ b/src/GT/Bethe_Salpeter_Tmatrix.f90 @@ -91,10 +91,10 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) -! print*,'aa block of TA' -! call matout(nS,nS,TA) -! print*,'aa block of TB' -! call matout(nS,nS,TB) + print*,'aa block of TA' + call matout(nS,nS,TA) + print*,'aa block of TB' + call matout(nS,nS,TB) !---------------------------------------------- ! Compute T-matrix for alpha-alpha block @@ -111,10 +111,10 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) -! print*,'aa+ab block of TA' -! call matout(nS,nS,TA) -! print*,'aa+ab block of TB' -! call matout(nS,nS,TB) + print*,'aa+ab block of TA' + call matout(nS,nS,TA) + print*,'aa+ab block of TB' + call matout(nS,nS,TB) !------------------- ! Singlet manifold diff --git a/src/GT/self_energy_Tmatrix.f90 b/src/GT/self_energy_Tmatrix.f90 index 0840419..b5d82a4 100644 --- a/src/GT/self_energy_Tmatrix.f90 +++ b/src/GT/self_energy_Tmatrix.f90 @@ -68,7 +68,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2 do i=nC+1,nO do j=nC+1,nO do cd=1,nVV - eps = e(i) + e(j) - Omega2(cd) + eps = e(i) + e(j) - Omega1(cd) EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2) enddo enddo diff --git a/src/GT/self_energy_Tmatrix_diag.f90 b/src/GT/self_energy_Tmatrix_diag.f90 index d6d1b48..39a3bfc 100644 --- a/src/GT/self_energy_Tmatrix_diag.f90 +++ b/src/GT/self_energy_Tmatrix_diag.f90 @@ -64,7 +64,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O do i=nC+1,nO do j=nC+1,nO do cd=1,nVV - eps = e(i) + e(j) - Omega2(cd) + eps = e(i) + e(j) - Omega1(cd) EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2) enddo enddo