diff --git a/input/methods b/input/methods index 9b32026..688d56a 100644 --- a/input/methods +++ b/input/methods @@ -3,7 +3,7 @@ # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) - F F F T F + F F F F F # drCCD rCCD crCCD lCCD F F F F # CIS* CIS(D) CID CISD FCI diff --git a/input/options b/input/options index 2dc2665..e49c53c 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability - 256 0.0000001 T 5 2 1 T 1.0 F + 256 0.0000001 T 5 2 1 T 0.0 F # MP: # CC: maxSCF thresh DIIS n_diis @@ -13,8 +13,8 @@ # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg 256 0.00001 T 5 T 0.0 F F # ACFDT: AC Kx XBS - F T T + F F T # BSE: BSE dBSE dTDA evDyn - T 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/GT/Bethe_Salpeter_Tmatrix.f90 b/src/GT/Bethe_Salpeter_Tmatrix.f90 index ae8bd95..ecda52d 100644 --- a/src/GT/Bethe_Salpeter_Tmatrix.f90 +++ b/src/GT/Bethe_Salpeter_Tmatrix.f90 @@ -83,16 +83,9 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eT,ERI, & Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) -! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) - call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,Omega1s,rho1s,Omega2s,rho2s,TAs) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,Omega1s,rho1s,Omega2s,rho2s,TBs) -! print*,'ab block of TA' -! call matout(nS,nS,TAs) -! print*,'ab block of TB' -! call matout(nS,nS,TBs) - !----------------------------------------! ! Compute T-matrix for alpha-alpha block ! !----------------------------------------! @@ -103,16 +96,9 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eT,ERI, & Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) -! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) - call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,Omega1t,rho1t,Omega2t,rho2t,TAt) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,Omega1t,rho1t,Omega2t,rho2t,TBt) -! print*,'aa block of TA' -! call matout(nS,nS,TAt) -! print*,'aa block of TB' -! call matout(nS,nS,TBt) - !------------------! ! Singlet manifold ! !------------------!