mirror of
https://github.com/pfloos/quack
synced 2024-06-26 15:12:17 +02:00
starting G0T0
This commit is contained in:
parent
3c848e9244
commit
6e3abd8927
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@ -2,4 +2,4 @@
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2 2 2 0 0
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# Znuc x y z
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Li 0. 0. 0.
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H 0. 0. 3.015
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H 0. 0. 3.061356
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@ -5,10 +5,12 @@
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# CCD CCSD CCSD(T)
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F F F
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# CIS TDHF ppRPA ADC
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F F T F
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F F F F
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# GF2 GF3
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F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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F F F
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# G0T0 evGT qsGT
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T F F
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# MCMP2
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F
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153
src/QuAcK/G0T0.f90
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153
src/QuAcK/G0T0.f90
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@ -0,0 +1,153 @@
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subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nOO,nVV,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0T0)
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! Perform G0W0 calculation with a T-matrix self-energy (G0T0)
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: BSE
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
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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) :: 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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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: H(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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logical :: dRPA
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integer :: ispin,jspin
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcGM
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double precision,allocatable :: SigT(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: Omega1(:,:)
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double precision,allocatable :: X1(:,:,:)
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double precision,allocatable :: Y1(:,:,:)
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double precision,allocatable :: rho1(:,:,:,:)
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double precision,allocatable :: Omega2(:,:)
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double precision,allocatable :: X2(:,:,:)
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double precision,allocatable :: Y2(:,:,:)
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double precision,allocatable :: rho2(:,:,:,:)
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! Output variables
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double precision :: eG0T0(nBas)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0T0 calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Spin manifold
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ispin = 1
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! Memory allocation
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allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
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Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin), &
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rho1(nBas,nBas,nVV,nspin),rho2(nBas,nBas,nOO,nspin), &
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SigT(nBas),Z(nBas))
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! Compute linear response
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call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,eHF,ERI, &
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Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
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Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
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EcRPA(ispin))
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! Compute excitation densities for the T-matrix
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call excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI, &
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X1(:,:,ispin),Y1(:,:,ispin),rho1(:,:,:,ispin), &
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X2(:,:,ispin),Y2(:,:,ispin),rho2(:,:,:,ispin))
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! Compute T-matrix version of the self-energy
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call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF, &
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Omega1(:,ispin),rho1(:,:,:,ispin), &
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Omega2(:,ispin),rho2(:,:,:,ispin), &
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SigT)
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! Compute renormalization factor for T-matrix self-energy
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call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,eHF, &
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Omega1(:,ispin),rho1(:,:,:,ispin), &
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Omega2(:,ispin),rho2(:,:,:,ispin), &
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Z(:))
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! Solve the quasi-particle equation
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eG0T0(:) = eHF(:) + Z(:)*SigT(:)
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! Dump results
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call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
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call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2(:,ispin))
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call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcRPA(ispin))
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! Perform BSE calculation
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! if(BSE) then
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! ! Singlet manifold
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! if(singlet_manifold) then
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! ispin = 1
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! EcBSE(ispin) = 0d0
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! call linear_response(ispin,.false.,.false.,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
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! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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! call linear_response(ispin,.false.,.false.,BSE,nBas,nC,nO,nV,nR,nS,eG0T0,ERI, &
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! rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
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! call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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! endif
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! ! Triplet manifold
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! if(triplet_manifold) then
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! ispin = 2
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! EcBSE(ispin) = 0d0
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! call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, &
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! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
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! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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! call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0T0,ERI, &
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! rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin))
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! call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
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! endif
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 correlation energy (singlet) =',EcBSE(1)
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! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 correlation energy (triplet) =',EcBSE(2)
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! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 correlation energy =',EcBSE(1) + EcBSE(2)
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! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! endif
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end subroutine G0T0
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@ -10,18 +10,20 @@ program QuAcK
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logical :: doCIS,doTDHF,doppRPA,doADC
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logical :: doGF2,doGF3
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logical :: doG0W0,doevGW,doqsGW
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logical :: doG0T0,doevGT,doqsGT
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logical :: doMCMP2,doMinMCMP2
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logical :: doeNcusp
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logical :: doBas
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integer :: nNuc,nBas,nBasCABS
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integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin),nS(nspin)
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integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
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integer :: nS(nspin),nOO(nspin),nVV(nspin)
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double precision :: ENuc,ERHF,EUHF,Norm
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double precision :: EcMP2(3),EcMP3,EcMP2F12(3),EcMCMP2(3),Err_EcMCMP2(3),Var_EcMCMP2(3)
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:)
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double precision,allocatable :: eG0W0(:)
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double precision,allocatable :: eG0T0(:)
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integer :: nShell
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integer,allocatable :: TotAngMomShell(:),KShell(:)
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@ -50,7 +52,9 @@ program QuAcK
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double precision :: start_G0W0 ,end_G0W0 ,t_G0W0
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double precision :: start_evGW ,end_evGW ,t_evGW
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double precision :: start_qsGW ,end_qsGW ,t_qsGW
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double precision :: start_eNcusp ,end_eNcusp ,t_eNcusp
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double precision :: start_G0T0 ,end_G0T0 ,t_G0T0
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double precision :: start_evGT ,end_evGT ,t_evGT
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double precision :: start_qsGT ,end_qsGT ,t_qsGT
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double precision :: start_MP2 ,end_MP2 ,t_MP2
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double precision :: start_MP3 ,end_MP3 ,t_MP3
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double precision :: start_MP2F12 ,end_MP2F12 ,t_MP2F12
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@ -108,6 +112,7 @@ program QuAcK
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doCIS,doTDHF,doppRPA,doADC, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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doG0T0,doevGT,doqsGT, &
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doMCMP2)
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! Read options for methods
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@ -121,7 +126,6 @@ program QuAcK
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! Weird stuff
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doeNCusp = .false.
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doMinMCMP2 = .false.
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!------------------------------------------------------------------------
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@ -175,7 +179,7 @@ program QuAcK
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! Memory allocation for one- and two-electron integrals
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allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas),PHF(nBas,nBas,nspin), &
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allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas),eG0T0(nBas),PHF(nBas,nBas,nspin), &
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S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(nBas,nBas),X(nBas,nBas), &
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ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas))
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@ -522,16 +526,23 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
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! Compute e-N cusp dressing
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! Perform G0T0 calculatiom
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!------------------------------------------------------------------------
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if(doeNcusp) then
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call cpu_time(start_eNcusp)
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! call eNcusp()
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call cpu_time(end_eNcusp)
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eG0T0(:) = eHF(:,1)
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t_eNcusp = end_eNcusp - start_eNcusp
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for e-N cusp dressing = ',t_eNcusp,' seconds'
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if(doG0T0) then
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nOO(:) = nO(:)*(nO(:)+1)/2
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nVV(:) = nV(:)*(nV(:)+1)/2
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call cpu_time(start_G0T0)
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call G0T0(BSE,singlet_manifold,triplet_manifold,eta, &
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nBas,nC(1),nO(1),nV(1),nR(1),nOO(1),nVV(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0T0)
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call cpu_time(end_G0T0)
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t_G0T0 = end_G0T0 - start_G0T0
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_G0T0,' seconds'
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write(*,*)
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end if
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@ -1,4 +1,4 @@
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subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,X2,Y2,rho1,rho2)
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subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
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! Compute excitation densities for T-matrix self-energy
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49
src/QuAcK/print_G0T0.f90
Normal file
49
src/QuAcK/print_G0T0.f90
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@ -0,0 +1,49 @@
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subroutine print_G0T0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA)
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! Print one-electron energies and other stuff for G0T0
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas,nO
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EHF
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: e(nBas),SigmaC(nBas),Z(nBas),eGW(nBas)
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integer :: x,HOMO,LUMO
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double precision :: Gap
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eGW(LUMO)-eGW(HOMO)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' One-shot G0T0 calculation (T-matrix self-energy) '
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Sigma_c (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do x=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',x,'|',e(x)*HaToeV,'|',SigmaC(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'G0T0 HOMO energy (eV):',eGW(HOMO)*HaToeV
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write(*,'(2X,A30,F15.6)') 'G0T0 LUMO energy (eV):',eGW(LUMO)*HaToeV
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write(*,'(2X,A30,F15.6)') 'G0T0 HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'RPA@G0T0 total energy =',ENuc + EHF + EcRPA
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write(*,'(2X,A30,F15.6)') 'RPA@G0T0 correlation energy =',EcRPA
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine print_G0T0
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@ -4,6 +4,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
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doCIS,doTDHF,doppRPA,doADC, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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doG0T0,doevGT,doqsGT, &
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doMCMP2)
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! Read desired methods
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@ -18,6 +19,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
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logical,intent(out) :: doCIS,doTDHF,doppRPA,doADC
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logical,intent(out) :: doGF2,doGF3
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logical,intent(out) :: doG0W0,doevGW,doqsGW
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logical,intent(out) :: doG0T0,doevGT,doqsGT
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logical,intent(out) :: doMCMP2
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! Local variables
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@ -51,6 +53,10 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
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doGF3 = .false.
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doG0W0 = .false.
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doevGT = .false.
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doqsGT = .false.
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doG0T0 = .false.
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doevGW = .false.
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doqsGW = .false.
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@ -104,6 +110,14 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
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if(answer2 == 'T') doevGW = .true.
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if(answer3 == 'T') doqsGW = .true.
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! Read GT methods
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read(1,*)
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read(1,*) answer1,answer2,answer3
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if(answer1 == 'T') doG0T0 = .true.
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if(answer2 == 'T') doevGT = .true.
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if(answer3 == 'T') doqsGT = .true.
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! Read stochastic methods
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read(1,*)
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@ -1,4 +1,4 @@
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subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,rho2,Z)
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subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
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! Compute renormalization factor of the T-matrix self-energy
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@ -1,4 +1,4 @@
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subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,rho2,SigT)
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subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
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! Compute diagonal of the correlation part of the T-matrix self-energy
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Loading…
Reference in New Issue
Block a user