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GW AC

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Pierre-Francois Loos 2020-01-14 16:36:28 +01:00
parent 3ebcd29b19
commit c2b49b572e
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src/QuAcK/ACDFT.f90 Normal file
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subroutine ACDFT(scaled_screening,dRPA,TDA,BSE,singlet_manifold,triplet_manifold, &
nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho)
! Compute the correlation energy via the adiabatic connection dissipation fluctuation theorem
implicit none
include 'parameters.h'
include 'quadrature.h'
! Input variables
logical,intent(in) :: scaled_screening
logical,intent(in) :: dRPA
logical,intent(in) :: TDA
logical,intent(in) :: BSE
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision :: Omega(nS,nspin)
double precision :: XpY(nS,nS,nspin)
double precision :: XmY(nS,nS,nspin)
double precision :: rho(nBas,nBas,nS,nspin)
! Local variables
integer :: ispin
logical :: adiabatic_connection
integer :: iAC
double precision :: lambda
double precision,allocatable :: Ec(:,:)
double precision,allocatable :: EcAC(:,:)
! Memory allocation
allocate(Ec(nAC,nspin),EcAC(nAC,nspin))
if(singlet_manifold) then
ispin = 1
Ec(:,ispin) = 0d0
EcAC(:,ispin) = 0d0
write(*,*) '--------------'
write(*,*) 'Singlet states'
write(*,*) '--------------'
write(*,*)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(V x P_lambda)'
write(*,*) '-----------------------------------------------------------------------------------'
do iAC=1,nAC
lambda = rAC(iAC)
if(scaled_screening) then
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
end if
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,Ec(iAC,ispin),EcAC(iAC,ispin)
end do
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
write(*,*) '-----------------------------------------------------------------------------------'
write(*,*)
end if
if(triplet_manifold) then
ispin = 2
Ec(:,ispin) = 0d0
EcAC(:,ispin) = 0d0
write(*,*) '--------------'
write(*,*) 'Triplet states'
write(*,*) '--------------'
write(*,*)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(V x P_lambda)'
write(*,*) '-----------------------------------------------------------------------------------'
do iAC=1,nAC
lambda = rAC(iAC)
if(scaled_screening) then
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
end if
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
rho(:,:,:,ispin),Ec(iAC,ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call Ec_AC(ispin,dRPA,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),EcAC(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,Ec(iAC,ispin),EcAC(iAC,ispin)
end do
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',0.5d0*dot_product(wAC,EcAC(:,ispin))
write(*,*) '-----------------------------------------------------------------------------------'
write(*,*)
end if
end subroutine ACDFT