subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) ! Perform one-shot calculation with a T-matrix self-energy (G0T0) implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dotest logical,intent(in) :: doACFDT logical,intent(in) :: exchange_kernel logical,intent(in) :: doXBS logical,intent(in) :: dophBSE logical,intent(in) :: doppBSE logical,intent(in) :: TDA_T logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA logical,intent(in) :: singlet logical,intent(in) :: triplet logical,intent(in) :: linearize double precision,intent(in) :: eta logical,intent(in) :: regularize integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) ! Local variables logical :: print_T = .false. integer :: ispin integer :: iblock integer :: nOOs,nOOt integer :: nVVs,nVVt double precision :: EcRPA(nspin) double precision :: EcBSE(nspin) double precision :: EcGM double precision,allocatable :: Bpp(:,:) double precision,allocatable :: Cpp(:,:) double precision,allocatable :: Dpp(:,:) double precision,allocatable :: Om1s(:),Om1t(:) double precision,allocatable :: X1s(:,:),X1t(:,:) double precision,allocatable :: Y1s(:,:),Y1t(:,:) double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:) double precision,allocatable :: Om2s(:),Om2t(:) double precision,allocatable :: X2s(:,:),X2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) double precision,allocatable :: Sig(:) double precision,allocatable :: Z(:) double precision,allocatable :: eGT(:) double precision,allocatable :: eGTlin(:) ! Output variables ! Hello world write(*,*) write(*,*)'*********************************' write(*,*)'* Restricted G0T0pp Calculation *' write(*,*)'*********************************' write(*,*) ! TDA for T if(TDA_T) then write(*,*) 'Tamm-Dancoff approximation activated for pp T-matrix!' write(*,*) end if ! TDA if(TDA) then write(*,*) 'Tamm-Dancoff approximation activated!' write(*,*) end if ! Dimensions of the pp-RPA linear reponse matrices ! nOOs = nO*(nO + 1)/2 ! nVVs = nV*(nV + 1)/2 nOOs = nO*nO nVVs = nV*nV nOOt = nO*(nO - 1)/2 nVVt = nV*(nV - 1)/2 ! Memory allocation allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), & Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), & rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), & Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt), & Sig(nBas),Z(nBas),eGT(nBas),eGTlin(nBas)) !---------------------------------------------- ! alpha-beta block !---------------------------------------------- ispin = 1 ! iblock = 1 iblock = 3 ! Compute linear response allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs)) if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp) call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp) call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) deallocate(Bpp,Cpp,Dpp) if(print_T) call print_excitation_energies('ppRPA@RHF','2p (alpha-beta)',nVVs,Om1s) if(print_T) call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOs,Om2s) !---------------------------------------------- ! alpha-alpha block !---------------------------------------------- ispin = 2 ! iblock = 2 iblock = 4 ! Compute linear response allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp) call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp) call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) deallocate(Bpp,Cpp,Dpp) if(print_T) call print_excitation_energies('ppRPA@RHF','2p (alpha-alpha)',nVVt,Om1t) if(print_T) call print_excitation_energies('ppRPA@RHF','2h (alpha-alpha)',nOOt,Om2t) !---------------------------------------------- ! Compute excitation densities !---------------------------------------------- ! iblock = 1 iblock = 3 call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) ! iblock = 2 iblock = 4 call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) !---------------------------------------------- ! Compute T-matrix version of the self-energy !---------------------------------------------- if(regularize) then call GTpp_regularization(nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Om1s,rho1s,Om2s,rho2s) call GTpp_regularization(nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Om1t,rho1t,Om2t,rho2t) end if call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z) !---------------------------------------------- ! Solve the quasi-particle equation !---------------------------------------------- eGTlin(:) = eHF(:) + Z(:)*Sig(:) if(linearize) then write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) eGT(:) = eGTlin(:) else write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) call GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,eGTlin,eHF,eGT,Z) end if ! call GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, & ! Om1t,rho1t,Om2t,rho2t) !---------------------------------------------- ! Dump results !---------------------------------------------- ! Compute the ppRPA correlation energy ispin = 1 ! iblock = 1 iblock = 3 ! allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs)) ! if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp) ! call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp) ! call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp) ! call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) ! deallocate(Bpp,Cpp,Dpp) ispin = 2 ! iblock = 2 iblock = 4 ! allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) ! if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp) ! call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp) ! call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp) ! call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) ! deallocate(Bpp,Cpp,Dpp) ! EcRPA(1) = EcRPA(1) - EcRPA(2) ! EcRPA(2) = 3d0*EcRPA(2) call print_RG0T0pp(nBas,nO,eHF,ENuc,ERHF,Sig,Z,eGT,EcGM,EcRPA) ! Perform BSE calculation if(dophBSE) then call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & ERI,dipole_int,eHF,eGT,EcBSE) if(exchange_kernel) then EcBSE(1) = 0.5d0*EcBSE(1) EcBSE(2) = 1.5d0*EcBSE(1) end if write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy =',sum(EcBSE),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp total energy =',ENuc + ERHF + sum(EcBSE),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) ! Compute the BSE correlation energy via the adiabatic connection if(doACFDT) then write(*,*) '--------------------------------------------------------' write(*,*) 'Adiabatic connection version of phBSE correlation energy' write(*,*) '--------------------------------------------------------' write(*,*) if(doXBS) then write(*,*) '*** scaled screening version (XBS) ***' write(*,*) end if call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & Om2t,X2t,Y2t,rho1t,rho2t,ERI,eHF,eGT,EcBSE) if(exchange_kernel) then EcBSE(1) = 0.5d0*EcBSE(1) EcBSE(2) = 1.5d0*EcBSE(2) end if write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp@RHF correlation energy (singlet) = ',EcBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp@RHF correlation energy (triplet) = ',EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp@RHF correlation energy = ',sum(EcBSE),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp@RHF total energy = ',ENuc + ERHF + sum(EcBSE),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if end if if(doppBSE) then call GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & ERI,dipole_int,eHF,eGT,EcBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp@RHF correlation energy (singlet) = ',EcBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp@RHF correlation energy (triplet) = ',EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp@RHF correlation energy = ',sum(EcBSE),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp@RHF total energy = ',ENuc + ERHF + sum(EcBSE),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if ! Testing zone if(dotest) then call dump_test_value('R','G0T0pp correlation energy',sum(EcRPA)) call dump_test_value('R','G0T0pp HOMO energy',eGT(nO)) call dump_test_value('R','G0T0pp LUMO energy',eGT(nO+1)) end if end subroutine