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quack/src/GT/G0T0.f90

302 lines
11 KiB
Fortran
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subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGT)
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS
logical,intent(in) :: BSE
logical,intent(in) :: ppBSE
logical,intent(in) :: TDA_T
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
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) :: Vxc(nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
integer :: ispin
integer :: iblock
integer :: nOOab,nOOaa
integer :: nVVab,nVVaa
double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision :: EcppBSE(nspin)
double precision :: EcGM
double precision,allocatable :: Om1ab(:),Om1aa(:)
double precision,allocatable :: X1ab(:,:),X1aa(:,:)
double precision,allocatable :: Y1ab(:,:),Y1aa(:,:)
double precision,allocatable :: rho1ab(:,:,:),rho1aa(:,:,:)
double precision,allocatable :: Om2ab(:),Om2aa(:)
double precision,allocatable :: X2ab(:,:),X2aa(:,:)
double precision,allocatable :: Y2ab(:,:),Y2aa(:,:)
double precision,allocatable :: rho2ab(:,:,:),rho2aa(:,:,:)
double precision,allocatable :: SigX(:)
double precision,allocatable :: SigT(:)
double precision,allocatable :: Z(:)
double precision,allocatable :: eGTlin(:)
! Output variables
double precision,intent(out) :: eGT(nBas)
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0T0 calculation |'
write(*,*)'************************************************'
write(*,*)
! Dimensions of the pp-RPA linear reponse matrices
nOOab = nO*nO
nVVab = nV*nV
nOOaa = nO*(nO - 1)/2
nVVaa = nV*(nV - 1)/2
! Memory allocation
allocate(Om1ab(nVVab),X1ab(nVVab,nVVab),Y1ab(nOOab,nVVab), &
Om2ab(nOOab),X2ab(nVVab,nOOab),Y2ab(nOOab,nOOab), &
rho1ab(nBas,nBas,nVVab),rho2ab(nBas,nBas,nOOab), &
Om1aa(nVVaa),X1aa(nVVaa,nVVaa),Y1aa(nOOaa,nVVaa), &
Om2aa(nOOaa),X2aa(nVVaa,nOOaa),Y2aa(nOOaa,nOOaa), &
rho1aa(nBas,nBas,nVVaa),rho2aa(nBas,nBas,nOOaa), &
SigX(nBas),SigT(nBas),Z(nBas),eGTlin(nBas))
!----------------------------------------------
! alpha-beta block
!----------------------------------------------
ispin = 1
iblock = 3
! Compute linear response
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOab,nVVab,1d0,eHF,ERI_MO, &
Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin))
call print_excitation('pp-RPA (N+2)',iblock,nVVab,Om1ab(:))
call print_excitation('pp-RPA (N-2)',iblock,nOOab,Om2ab(:))
!----------------------------------------------
! alpha-alpha block
!----------------------------------------------
ispin = 2
iblock = 4
! Compute linear response
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOaa,nVVaa,1d0,eHF,ERI_MO, &
Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin))
call print_excitation('pp-RPA (N+2)',iblock,nVVaa,Om1aa(:))
call print_excitation('pp-RPA (N-2)',iblock,nOOaa,Om2aa(:))
!----------------------------------------------
! Compute T-matrix version of the self-energy
!----------------------------------------------
EcGM = 0d0
SigT(:) = 0d0
Z(:) = 0d0
iblock = 3
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOab,nVVab,ERI_MO,X1ab,Y1ab,rho1ab,X2ab,Y2ab,rho2ab)
if(regularize) then
call regularized_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,EcGM,SigT)
call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,Z)
else
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,EcGM,SigT)
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,Z)
end if
iblock = 4
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOaa,nVVaa,ERI_MO,X1aa,Y1aa,rho1aa,X2aa,Y2aa,rho2aa)
if(regularize) then
call regularized_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,EcGM,SigT)
call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,Z)
else
call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,EcGM,SigT)
call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,Z)
end if
Z(:) = 1d0/(1d0 - Z(:))
!----------------------------------------------
! Compute the exchange part of the self-energy
!----------------------------------------------
call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
!----------------------------------------------
! Solve the quasi-particle equation
!----------------------------------------------
eGTlin(:) = 0d0
eGTlin(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:))
if(linearize) then
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
write(*,*)
eGT(:) = eGTlin(:)
else
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*)
call QP_graph_GT(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,eGTlin,eGT)
end if
!----------------------------------------------
! Dump results
!----------------------------------------------
! Compute the ppRPA correlation energy
ispin = 1
iblock = 3
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOab,nVVab,1d0,eGT,ERI_MO, &
Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin))
ispin = 2
iblock = 4
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOaa,nVVaa,1d0,eGT,ERI_MO, &
Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
! Perform BSE calculation
if(BSE) then
call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, &
Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
ERI_MO,dipole_int,eHF,eGT,EcBSE)
if(exchange_kernel) then
EcRPA(1) = 0.5d0*EcRPA(1)
EcRPA(2) = 1.5d0*EcRPA(1)
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Compute the BSE correlation energy via the adiabatic connection
if(doACFDT) then
write(*,*) '------------------------------------------------------'
write(*,*) 'Adiabatic connection version of BSE correlation energy'
write(*,*) '------------------------------------------------------'
write(*,*)
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
nOOab,nVVab,nOOaa,nVVaa,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa, &
Om2aa,X2aa,Y2aa,rho1aa,rho2aa,ERI_MO,eHF,eGT,EcAC)
if(exchange_kernel) then
EcAC(1) = 0.5d0*EcAC(1)
EcAC(2) = 1.5d0*EcAC(2)
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (singlet) =',EcAC(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (triplet) =',EcAC(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy =',EcAC(1) + EcAC(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
end if
if(ppBSE) then
call Bethe_Salpeter_Tmatrix_pp(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, &
Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
ERI_MO,dipole_int,eHF,eGT,EcppBSE)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy (singlet) =',EcppBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy (triplet) =',EcppBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy =',EcppBSE(1) + EcppBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 total energy =',ENuc + ERHF + EcppBSE(1) + EcppBSE(2),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
end subroutine G0T0
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