mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
experimental files
This commit is contained in:
parent
552005f910
commit
f5d6971e1f
@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T F F F T F
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# G0T0 evGT qsGT
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F F F
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F F F F F F
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# G0T0 evGT qsGT ehG0T0
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F F F T
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# * unrestricted version available
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@ -5,14 +5,14 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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F T F T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
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256 0.00001 T 5 T 0.01 F F T F
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256 0.00001 T 5 T 0.0 F F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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10 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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F F T F F F
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T T T F F F
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259
src/GT/ehG0T0.f90
Normal file
259
src/GT/ehG0T0.f90
Normal file
@ -0,0 +1,259 @@
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subroutine ehG0T0(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGT)
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! Perform ehG0T0 calculation
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: BSE
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logical,intent(in) :: BSE2
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logical,intent(in) :: ppBSE
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logical,intent(in) :: TDA_T
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: Vxc(nBas)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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! Local variables
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logical :: print_W = .true.
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integer :: ispin
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double precision :: EcRPA
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcppBSE(nspin)
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double precision :: EcGM
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double precision,allocatable :: SigX(:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rhoL_RPA(:,:,:)
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double precision,allocatable :: rhoR_RPA(:,:,:)
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double precision,allocatable :: eGTlin(:)
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! Output variables
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double precision :: eGT(nBas)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot eh G0T0 calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Initialization
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EcRPA = 0d0
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! TDA for T
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if(TDA_T) then
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write(*,*) 'Tamm-Dancoff approximation for eh T-matrix!'
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write(*,*)
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end if
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Spin manifold
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ispin = 2
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! Memory allocation
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allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
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rhoL_RPA(nBas,nBas,nS),rhoR_RPA(nBas,nBas,nS),eGTlin(nBas))
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!-------------------!
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! Compute screening !
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!-------------------!
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call linear_response(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0, &
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eHF,ERI_MO,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA)
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!--------------------------!
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! Compute spectral weights !
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!--------------------------!
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call ehGT_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA)
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!------------------------!
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! Compute GW self-energy !
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!------------------------!
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call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
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if(regularize) then
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! call regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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! call regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
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else
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call ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,SigC)
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call ehGT_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rhoL_RPA,rhoR_RPA,Z)
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end if
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!-----------------------------------!
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! Solve the quasi-particle equation !
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!-----------------------------------!
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eGTlin(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:))
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! Linearized or graphical solution?
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if(linearize) then
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write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
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write(*,*)
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eGT(:) = eGTlin(:)
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else
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write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
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write(*,*)
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! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eGWlin,eGW)
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! Find all the roots of the QP equation if necessary
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! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin)
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end if
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! Compute the RPA correlation energy
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call linear_response(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO, &
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EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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!--------------!
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! Dump results !
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!--------------!
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call print_ehG0T0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
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! Deallocate memory
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! deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eGWlin)
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! Plot stuff
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! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,OmRPA,rho_RPA)
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! Perform BSE calculation
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! if(BSE) then
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! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
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! if(exchange_kernel) then
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!
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! EcBSE(1) = 0.5d0*EcBSE(1)
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! EcBSE(2) = 1.5d0*EcBSE(2)
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!
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! end if
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! Compute the BSE correlation energy via the adiabatic connection
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! if(doACFDT) then
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! write(*,*) '-------------------------------------------------------------'
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! write(*,*) ' Adiabatic connection version of BSE@G0W0 correlation energy '
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! write(*,*) '-------------------------------------------------------------'
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! write(*,*)
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! if(doXBS) then
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! write(*,*) '*** scaled screening version (XBS) ***'
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! write(*,*)
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! end if
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! call ACFDT(exchange_kernel,doXBS,.true.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eGW,EcAC)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au'
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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! end if
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! if(ppBSE) then
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! call Bethe_Salpeter_pp(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcppBSE(1),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcppBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy =',EcppBSE(1) + 3d0*EcppBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcppBSE(1) + 3d0*EcppBSE(2),' au'
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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! if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eGW)
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! if(BSE) call ufXBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,OmRPA,rho_RPA)
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! if(BSE) call XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
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end subroutine
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53
src/GT/ehGT_excitation_density.f90
Normal file
53
src/GT/ehGT_excitation_density.f90
Normal file
@ -0,0 +1,53 @@
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subroutine ehGT_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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! Compute excitation densities
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implicit none
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nR,nS
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: XpY(nS,nS)
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double precision,intent(in) :: XmY(nS,nS)
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! Local variables
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integer :: m,jb,p,q,j,b
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! Output variables
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double precision,intent(out) :: rhoL(nBas,nBas,nS)
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double precision,intent(out) :: rhoR(nBas,nBas,nS)
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rhoL(:,:,:) = 0d0
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rhoR(:,:,:) = 0d0
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!$OMP PARALLEL &
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!$OMP SHARED(nC,nBas,nR,nO,nS,rhoL,rhoR,ERI,XpY,XmY) &
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!$OMP PRIVATE(q,p,jb,m) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do m=1,nS
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rhoL(p,q,m) = rhoL(p,q,m) &
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+ ERI(p,j,b,q)*0.5d0*(XpY(m,jb) + XmY(m,jb)) &
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+ ERI(p,b,j,q)*0.5d0*(XpY(m,jb) - XmY(m,jb))
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rhoR(p,q,m) = rhoR(p,q,m) &
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+ (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*0.5d0*(XpY(m,jb) + XmY(m,jb)) &
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+ (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*0.5d0*(XpY(m,jb) - XmY(m,jb))
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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end subroutine
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61
src/GT/ehGT_renormalization_factor.f90
Normal file
61
src/GT/ehGT_renormalization_factor.f90
Normal file
@ -0,0 +1,61 @@
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subroutine ehGT_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,Z)
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! Compute renormalization factor for GW
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rhoL(nBas,nBas,nS)
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double precision,intent(in) :: rhoR(nBas,nBas,nS)
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! Local variables
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integer :: p,i,a,m
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double precision :: eps
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! Output variables
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double precision,intent(out) :: Z(nBas)
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! Initialize
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Z(:) = 0d0
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! Occupied part of the correlation self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do m=1,nS
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eps = e(p) - e(i) + Om(m)
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Z(p) = Z(p) - rhoL(p,i,m)*rhoR(p,i,m)*(eps/(eps**2 + eta**2))**2
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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do m=1,nS
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eps = e(p) - e(a) - Om(m)
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Z(p) = Z(p) - rhoL(p,a,m)*rhoR(p,a,m)*(eps/(eps**2 + eta**2))**2
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end do
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end do
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end do
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! Compute renormalization factor from derivative of SigC
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Z(:) = 1d0/(1d0 - Z(:))
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end subroutine
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74
src/GT/ehGT_self_energy_diag.f90
Normal file
74
src/GT/ehGT_self_energy_diag.f90
Normal file
@ -0,0 +1,74 @@
|
||||
subroutine ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,SigC)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
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) :: e(nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rhoL(nBas,nBas,nS)
|
||||
double precision,intent(in) :: rhoR(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,p,q,m
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: SigC(nBas)
|
||||
double precision,intent(out) :: EcGM
|
||||
|
||||
! Initialize
|
||||
|
||||
SigC(:) = 0d0
|
||||
|
||||
!-----------------------------
|
||||
! GW self-energy
|
||||
!-----------------------------
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
eps = e(p) - e(i) + Om(m)
|
||||
SigC(p) = SigC(p) + rhoL(p,i,m)*rhoR(p,i,m)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
eps = e(p) - e(a) - Om(m)
|
||||
SigC(p) = SigC(p) + rhoL(p,a,m)*rhoR(p,a,m)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! GM correlation energy
|
||||
|
||||
EcGM = 0d0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
eps = e(a) - e(i) + Om(m)
|
||||
EcGM = EcGM - 2d0*rhoL(a,i,m)*rhoR(a,i,m)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
@ -191,7 +191,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eGWlin)
|
||||
! deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eGWlin)
|
||||
|
||||
! Plot stuff
|
||||
|
||||
@ -280,4 +280,10 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
|
||||
|
||||
end if
|
||||
|
||||
! if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eGW)
|
||||
! if(BSE) call ufXBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,OmRPA,rho_RPA)
|
||||
|
||||
if(BSE) call XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
|
||||
|
||||
|
||||
end subroutine G0W0
|
||||
|
||||
133
src/GW/XBSE.f90
Normal file
133
src/GW/XBSE.f90
Normal file
@ -0,0 +1,133 @@
|
||||
subroutine XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: singlet
|
||||
logical,intent(in) :: triplet
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
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) :: eW(nBas)
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
integer :: isp_W
|
||||
|
||||
double precision :: EcRPA
|
||||
double precision,allocatable :: OmRPA(:)
|
||||
double precision,allocatable :: XpY_RPA(:,:)
|
||||
double precision,allocatable :: XmY_RPA(:,:)
|
||||
double precision,allocatable :: rho_RPA(:,:,:)
|
||||
|
||||
double precision,allocatable :: OmBSE(:,:)
|
||||
double precision,allocatable :: XpY_BSE(:,:,:)
|
||||
double precision,allocatable :: XmY_BSE(:,:,:)
|
||||
|
||||
double precision,allocatable :: KA_sta(:,:)
|
||||
double precision,allocatable :: KB_sta(:,:)
|
||||
|
||||
double precision,allocatable :: W(:,:,:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcBSE(nspin)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
|
||||
KA_sta(nS,nS),KB_sta(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
|
||||
|
||||
!---------------------------------
|
||||
! Compute (singlet) RPA screening
|
||||
!---------------------------------
|
||||
|
||||
isp_W = 1
|
||||
EcRPA = 0d0
|
||||
|
||||
call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call XBSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta,eW,eGW)
|
||||
call XBSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta,eW)
|
||||
|
||||
!-------------------
|
||||
! Singlet manifold
|
||||
!-------------------
|
||||
|
||||
if(singlet) then
|
||||
|
||||
ispin = 1
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,KA_sta,KB_sta, &
|
||||
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin))
|
||||
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
|
||||
!-------------------------------------------------
|
||||
! Compute the dynamical screening at the BSE level
|
||||
!-------------------------------------------------
|
||||
|
||||
if(dBSE) then
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
!-------------------
|
||||
! Triplet manifold
|
||||
!-------------------
|
||||
|
||||
if(triplet) then
|
||||
|
||||
ispin = 2
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,KA_sta,KB_sta, &
|
||||
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin))
|
||||
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
|
||||
!-------------------------------------------------
|
||||
! Compute the dynamical screening at the BSE level
|
||||
!-------------------------------------------------
|
||||
|
||||
if(dBSE) then
|
||||
|
||||
! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
119
src/GW/XBSE_static_kernel_KA.f90
Normal file
119
src/GW/XBSE_static_kernel_KA.f90
Normal file
@ -0,0 +1,119 @@
|
||||
subroutine XBSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,WA,eW,eGW)
|
||||
|
||||
! Compute the BSE static kernel for the resonant block
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
double precision,intent(in) :: eW(nBas)
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
double precision :: num,den,ei,ea
|
||||
integer :: i,j,k,a,b,c,ia,jb,m
|
||||
double precision,external :: Kronecker_delta
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: WA(nS,nS)
|
||||
|
||||
! Initialize
|
||||
|
||||
WA(:,:) = 0d0
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
! virtual quasiparticle term
|
||||
|
||||
ea = 0d0
|
||||
do m=1,nS
|
||||
do k=nC+1,nO
|
||||
num = 1d0*rho(a,k,m)*rho(b,k,m)
|
||||
den = eW(a) - eW(k) + Om(m)
|
||||
|
||||
ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2)
|
||||
|
||||
den = eW(b) - eW(k) + Om(m)
|
||||
|
||||
ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2)
|
||||
|
||||
end do
|
||||
do c=nO+1,nBas-nR
|
||||
num = 1d0*rho(a,c,m)*rho(b,c,m)
|
||||
den = eW(a) - eW(c) - Om(m)
|
||||
|
||||
ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2)
|
||||
|
||||
den = eW(b) - eW(c) - Om(m)
|
||||
|
||||
ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
! occupied quasiparticle term
|
||||
|
||||
ei = 0d0
|
||||
do m=1,nS
|
||||
do k=nC+1,nO
|
||||
num = 1d0*rho(i,k,m)*rho(j,k,m)
|
||||
den = eW(i) - eW(k) + Om(m)
|
||||
|
||||
ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2)
|
||||
|
||||
den = eW(j) - eW(k) + Om(m)
|
||||
|
||||
ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2)
|
||||
|
||||
end do
|
||||
do c=nO+1,nBas-nR
|
||||
num = 1d0*rho(i,c,m)*rho(j,c,m)
|
||||
den = eW(i) - eW(c) - Om(m)
|
||||
|
||||
ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2)
|
||||
|
||||
den = eW(j) - eW(c) - Om(m)
|
||||
|
||||
ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
! kernel term
|
||||
|
||||
chi = 0d0
|
||||
do m=1,nS
|
||||
eps = Om(m)**2 + eta**2
|
||||
chi = chi + rho(i,j,m)*rho(a,b,m)*Om(m)/eps!&
|
||||
! - rho(i,b,m)*rho(a,j,m)*Om(m)/eps
|
||||
enddo
|
||||
|
||||
! WA(ia,jb) = WA(ia,jb) + lambda*ERI(i,b,j,a) - 4d0*lambda*chi &
|
||||
! - (eGW(a) - eW(a))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
|
||||
! + (eGW(i) - eW(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b)
|
||||
WA(ia,jb) = WA(ia,jb) - ea + ei + lambda*ERI(i,b,j,a) - 4d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine
|
||||
59
src/GW/XBSE_static_kernel_KB.f90
Normal file
59
src/GW/XBSE_static_kernel_KB.f90
Normal file
@ -0,0 +1,59 @@
|
||||
subroutine XBSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,KB)
|
||||
|
||||
! Compute the BSE static kernel for the coupling block
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
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) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,a,b,ia,jb,kc
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KB(nS,nS)
|
||||
|
||||
! Initialize
|
||||
|
||||
KB(:,:) = 0d0
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
eps = Omega(kc)**2 + eta**2
|
||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps &
|
||||
- rho(i,a,kc)*rho(j,b,kc)*Omega(kc)/eps
|
||||
enddo
|
||||
|
||||
KB(ia,jb) = KB(ia,jb) + lambda*ERI(i,j,b,a) - 4d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine
|
||||
@ -25,6 +25,7 @@ subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
|
||||
integer :: i,j,k,l
|
||||
integer :: a,b,c,d
|
||||
integer :: ia,jb,kc,iajb,kcld
|
||||
integer,parameter :: maxH = 20
|
||||
double precision :: tmp
|
||||
|
||||
integer :: n1h1p,n2h2p,nH
|
||||
@ -66,7 +67,7 @@ subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
|
||||
H(:,:) = 0d0
|
||||
|
||||
!---------------------------!
|
||||
! Compute GW supermatrix !
|
||||
! Compute BSE supermatrix !
|
||||
!---------------------------!
|
||||
! !
|
||||
! | A -Ve -Vh | !
|
||||
@ -202,7 +203,7 @@ subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
|
||||
'|','#','|','Omega (eV)','|','Z','|'
|
||||
write(*,*)'-------------------------------------------'
|
||||
|
||||
do s=1,nH
|
||||
do s=1,min(nH,maxH)
|
||||
if(Z(s) > 1d-7) &
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
|
||||
'|',s,'|',Om(s)*HaToeV,'|',Z(s),'|'
|
||||
|
||||
268
src/GW/ufXBSE.f90
Normal file
268
src/GW/ufXBSE.f90
Normal file
@ -0,0 +1,268 @@
|
||||
subroutine ufXBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,OmRPA,sERI)
|
||||
|
||||
! Unfolded BSE+ equations
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
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) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: OmRPA(nS)
|
||||
double precision,intent(in) :: sERI(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: s
|
||||
integer :: i,j,k,l
|
||||
integer :: a,b,c,d
|
||||
integer :: ia,jb,kc,iajb,kcld
|
||||
integer,parameter :: maxH = 20
|
||||
double precision :: eps1,eps2
|
||||
double precision :: Ve,Vh,C2h2p
|
||||
|
||||
integer :: n1h1p,n2h2p,nH
|
||||
double precision,external :: Kronecker_delta
|
||||
|
||||
double precision,allocatable :: H(:,:)
|
||||
double precision,allocatable :: X(:,:)
|
||||
double precision,allocatable :: Om(:)
|
||||
double precision,allocatable :: Z(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'**********************************************'
|
||||
write(*,*)'| Unfolded BSE+ calculation |'
|
||||
write(*,*)'**********************************************'
|
||||
write(*,*)
|
||||
|
||||
! TDA for W
|
||||
|
||||
write(*,*) 'Tamm-Dancoff approximation by default!'
|
||||
write(*,*)
|
||||
|
||||
! Dimension of the supermatrix
|
||||
|
||||
n1h1p = nO*nV
|
||||
n2h2p = nO*nO*nV*nV
|
||||
nH = n1h1p + n2h2p
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(H(nH,nH),X(nH,nH),Om(nH),Z(nH))
|
||||
|
||||
! Initialization
|
||||
|
||||
H(:,:) = 0d0
|
||||
|
||||
!---------------------------!
|
||||
! Compute BSE+ supermatrix !
|
||||
!---------------------------!
|
||||
! !
|
||||
! | A Ve-Vh | !
|
||||
! H = | | !
|
||||
! | Ve-Vh C2h2p | !
|
||||
! !
|
||||
!---------------------------!
|
||||
|
||||
!---------!
|
||||
! Block A !
|
||||
!---------!
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
H(ia,jb) = (eHF(a) - eHF(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
|
||||
+ 2d0*ERI(i,b,a,j) - ERI(i,b,j,a)
|
||||
|
||||
do kc=1,nS
|
||||
|
||||
do l=nC+1,nO
|
||||
eps1 = 1d0/(eHF(a) - eHF(l) + OmRPA(kc))
|
||||
eps2 = 1d0/(eHF(b) - eHF(l) + OmRPA(kc))
|
||||
H(ia,jb) = H(ia,jb) + Kronecker_delta(i,j)*sERI(a,l,kc)*sERI(b,l,kc)*(eps1+eps2)
|
||||
enddo
|
||||
|
||||
do d=nO+1,nBas-nR
|
||||
eps1 = 1d0/(- eHF(i) + eHF(d) + OmRPA(kc))
|
||||
eps2 = 1d0/(- eHF(j) + eHF(d) + OmRPA(kc))
|
||||
H(ia,jb) = H(ia,jb) + Kronecker_delta(a,b)*sERI(i,d,kc)*sERI(j,d,kc)*(eps1+eps2)
|
||||
enddo
|
||||
|
||||
eps1 = 1d0/(eHF(a) - eHF(i) + OmRPA(kc))
|
||||
eps2 = 1d0/(eHF(b) - eHF(j) + OmRPA(kc))
|
||||
H(ia,jb) = H(ia,jb) - 2d0*sERI(i,a,kc)*sERI(j,b,kc)*(eps1+eps2)
|
||||
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
!----------------!
|
||||
! Blocks Vp & Ve !
|
||||
!----------------!
|
||||
|
||||
iajb=0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
iajb = iajb + 1
|
||||
|
||||
kc = 0
|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
kc = kc + 1
|
||||
|
||||
Ve = sqrt(2d0)*Kronecker_delta(k,j)*ERI(b,a,c,i)
|
||||
Vh = sqrt(2d0)*Kronecker_delta(b,c)*ERI(a,k,i,j)
|
||||
|
||||
H(n1h1p+iajb,kc ) = Ve - Vh
|
||||
H(kc ,n1h1p+iajb) = Ve - Vh
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! iajb=0
|
||||
! ia = 0
|
||||
! do i=nC+1,nO
|
||||
! do a=nO+1,nBas-nR
|
||||
! ia = ia + 1
|
||||
! do j=nC+1,nO
|
||||
! do b=nO+1,nBas-nR
|
||||
! iajb = iajb + 1
|
||||
|
||||
! kc = 0
|
||||
! do k=nC+1,nO
|
||||
! do c=nO+1,nBas-nR
|
||||
! kc = kc + 1
|
||||
|
||||
! Ve = sqrt(2d0)*Kronecker_delta(k,j)*sERI(b,c,ia)
|
||||
! Vh = sqrt(2d0)*Kronecker_delta(b,c)*sERI(k,j,ia)
|
||||
|
||||
! H(n1h1p+iajb,kc ) = Ve - Vh
|
||||
! H(kc ,n1h1p+iajb) = Ve - Vh
|
||||
!
|
||||
! end do
|
||||
! end do
|
||||
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
|
||||
!-------------!
|
||||
! Block 2h2p !
|
||||
!-------------!
|
||||
|
||||
iajb = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
iajb = iajb + 1
|
||||
|
||||
kcld = 0
|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
do l=nC+1,nO
|
||||
do d=nO+1,nBas-nR
|
||||
kcld = kcld + 1
|
||||
|
||||
C2h2p = ((eHF(a) + eHF(b) - eHF(i) - eHF(j))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
|
||||
+ 2d0*ERI(a,k,i,c))*Kronecker_delta(j,l)*Kronecker_delta(b,d)
|
||||
|
||||
H(n1h1p+iajb,n1h1p+kcld) = C2h2p
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! iajb = 0
|
||||
! ia = 0
|
||||
! do i=nC+1,nO
|
||||
! do a=nO+1,nBas-nR
|
||||
! ia = ia + 1
|
||||
! do j=nC+1,nO
|
||||
! do b=nO+1,nBas-nR
|
||||
! iajb = iajb + 1
|
||||
|
||||
! H(n1h1p+iajb,n1h1p+iajb) = Om(ia) + eHF(b) - eHF(j)
|
||||
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
|
||||
!-------------------------!
|
||||
! Diagonalize supermatrix !
|
||||
!-------------------------!
|
||||
|
||||
X(:,:) = H(:,:)
|
||||
call diagonalize_matrix(nH,X,Om)
|
||||
|
||||
!-----------------!
|
||||
! Compute weights !
|
||||
!-----------------!
|
||||
|
||||
Z(:) = 0d0
|
||||
do s=1,nH
|
||||
do ia=1,n1h1p
|
||||
Z(s) = Z(s) + X(ia,s)**2
|
||||
end do
|
||||
end do
|
||||
|
||||
!--------------!
|
||||
! Dump results !
|
||||
!--------------!
|
||||
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,*)' BSE+ excitation energies (eV) '
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') &
|
||||
'|','#','|','Omega (eV)','|','Z','|'
|
||||
write(*,*)'-------------------------------------------'
|
||||
|
||||
do s=1,min(nH,maxH)
|
||||
if(Z(s) > 1d-7) &
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
|
||||
'|',s,'|',Om(s)*HaToeV,'|',Z(s),'|'
|
||||
enddo
|
||||
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine
|
||||
@ -17,6 +17,7 @@ program QuAcK
|
||||
logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
||||
logical :: doG0T0,doevGT,doqsGT
|
||||
logical :: doehG0T0
|
||||
|
||||
integer :: nNuc,nBas,nBasCABS
|
||||
integer :: nEl(nspin)
|
||||
@ -169,7 +170,8 @@ program QuAcK
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0,doevGT,doqsGT)
|
||||
doG0T0,doevGT,doqsGT, &
|
||||
doehG0T0)
|
||||
|
||||
! Read options for methods
|
||||
|
||||
@ -1099,6 +1101,8 @@ program QuAcK
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_ufGW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
@ -1109,7 +1113,7 @@ program QuAcK
|
||||
|
||||
call cpu_time(start_ufGW)
|
||||
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
|
||||
call CCGW(maxSCF_CC,thresh_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
! call CCGW(maxSCF_CC,thresh_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
call cpu_time(end_ufGW)
|
||||
|
||||
t_ufGW = end_ufGW - start_ufGW
|
||||
@ -1219,6 +1223,35 @@ program QuAcK
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ehG0T0 calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
eG0T0(:,:) = eHF(:,:)
|
||||
|
||||
if(doehG0T0) then
|
||||
|
||||
call cpu_time(start_G0T0)
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
print*,'!!! ehG0T0 NYI at the unrestricted level !!!'
|
||||
|
||||
else
|
||||
|
||||
call ehG0T0(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
|
||||
end if
|
||||
|
||||
call cpu_time(end_G0T0)
|
||||
|
||||
t_G0T0 = end_G0T0 - start_G0T0
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_G0T0,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute FCI
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
@ -8,7 +8,8 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0,doevGT,doqsGT)
|
||||
doG0T0,doevGT,doqsGT, &
|
||||
doehG0T0)
|
||||
|
||||
! Read desired methods
|
||||
|
||||
@ -25,6 +26,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW
|
||||
logical,intent(out) :: doG0T0,doevGT,doqsGT
|
||||
logical,intent(out) :: doehG0T0
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -159,10 +161,11 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
! Read GT methods
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3
|
||||
if(answer1 == 'T') doG0T0 = .true.
|
||||
if(answer2 == 'T') doevGT = .true.
|
||||
if(answer3 == 'T') doqsGT = .true.
|
||||
read(1,*) answer1,answer2,answer3,answer4
|
||||
if(answer1 == 'T') doG0T0 = .true.
|
||||
if(answer2 == 'T') doevGT = .true.
|
||||
if(answer3 == 'T') doqsGT = .true.
|
||||
if(answer4 == 'T') doehG0T0 = .true.
|
||||
|
||||
! Close file with geometry specification
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user