diff --git a/input/methods b/input/methods index 20a60d5..a8d696d 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - T F F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) @@ -15,7 +15,7 @@ # G0W0* evGW* qsGW* ufG0W0 ufGW F F F F F # G0T0 evGT qsGT - T F F + F T F # MCMP2 F # * unrestricted version available diff --git a/input/options b/input/options index 0b58cf0..e9b8028 100644 --- a/input/options +++ b/input/options @@ -5,7 +5,7 @@ # CC: maxSCF thresh DIIS n_diis 64 0.00001 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 3 F # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg @@ -15,6 +15,6 @@ # ACFDT: AC Kx XBS F F T # BSE: BSE dBSE dTDA evDyn - T T T F + F T T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/mol/h2.xyz b/mol/h2.xyz index fc52308..f936905 100644 --- a/mol/h2.xyz +++ b/mol/h2.xyz @@ -1,4 +1,4 @@ 2 H 0. 0. 0. -H 0. 0. 1.0 +H 0. 0. 0.65 diff --git a/src/GT/UG0T0.f90 b/src/GT/UG0T0.f90 index 33217db..56bfad6 100644 --- a/src/GT/UG0T0.f90 +++ b/src/GT/UG0T0.f90 @@ -95,7 +95,6 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & nP_sf = nPaa + nPbb nH_sf = nHaa + nHbb - ! Memory allocation @@ -124,12 +123,12 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, & ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & Omega2ab,X2ab,Y2ab,EcRPA(ispin)) - +call matout(nHab,nPab,Y1ab) ! EcRPA(ispin) = 1d0*EcRPA(ispin) call print_excitation('pp-RPA (N+2)',iblock,nPab,Omega1ab(:)) call print_excitation('pp-RPA (N-2)',iblock,nHab,Omega2ab(:)) - + !---------------------------------------------- ! alpha-alpha block !---------------------------------------------- @@ -222,7 +221,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & do is=1,nspin call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is)) end do - +!call matout(nBas,nspin,SigX) !---------------------------------------------- ! Solve the quasi-particle equation !---------------------------------------------- @@ -231,10 +230,11 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & ! eG0T0(:) = eHF(:) + Z(:)*SigT(:) eG0T0(:,:) = eHF(:,:) + Z(:,:)*(SigX(:,:) + SigT(:,:) - Vxc(:,:)) - + ! call matout(nBas,1,SigX) ! call matout(nBas,1,Vxc) -! call matout(nBas,1,eG0T0(:,1)) +! call matout(nBas,1,eG0T0(:,1)*HaToeV) +! call matout(nBas,nspin,SigT*HaToeV) else eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:) diff --git a/src/GT/unrestricted_excitation_density_Tmatrix.f90 b/src/GT/unrestricted_excitation_density_Tmatrix.f90 index 73a14fa..08b0f3c 100644 --- a/src/GT/unrestricted_excitation_density_Tmatrix.f90 +++ b/src/GT/unrestricted_excitation_density_Tmatrix.f90 @@ -45,7 +45,7 @@ subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP, ! alpha-beta block !---------------------------------------------- - if(ispin == 1) then + if(ispin == 3) then do p=nC(1)+1,nBas-nR(1) do q=nC(2)+1,nBas-nR(2) @@ -111,7 +111,7 @@ subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP, ! alpha-alpha block !---------------------------------------------- - if(ispin == 2) then + if(ispin == 4) then do p=nC(1)+1,nBas-nR(1) do q=nC(1)+1,nBas-nR(1) @@ -169,7 +169,7 @@ subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP, ! beta-beta block !---------------------------------------------- - if(ispin == 3) then + if(ispin == 7) then do p=nC(2)+1,nBas-nR(2) do q=nC(2)+1,nBas-nR(2) diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90 index ad9f079..bec9c33 100644 --- a/src/GW/ufG0W0.f90 +++ b/src/GW/ufG0W0.f90 @@ -34,7 +34,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) double precision,allocatable :: Z(:) logical :: verbose = .true. - double precision,parameter :: cutoff1 = 0.01d0 + double precision,parameter :: cutoff1 = 0.0d0 double precision,parameter :: cutoff2 = 0.01d0 ! Output variables