mirror of
https://github.com/pfloos/quack
synced 2024-06-21 12:42:15 +02:00
156 lines
4.9 KiB
Fortran
156 lines
4.9 KiB
Fortran
subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
|
nBas,nC,nO,nV,nR,nS,ERI,eW,e,Omega,XpY,XmY,rho,EcAC)
|
|
|
|
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
include 'quadrature.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: doXBS
|
|
logical,intent(in) :: exchange_kernel
|
|
logical,intent(in) :: dRPA
|
|
logical,intent(in) :: TDA_W
|
|
logical,intent(in) :: TDA
|
|
logical,intent(in) :: BSE
|
|
logical,intent(in) :: singlet_manifold
|
|
logical,intent(in) :: triplet_manifold
|
|
|
|
double precision,intent(in) :: eta
|
|
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
|
double precision,intent(in) :: eW(nBas)
|
|
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
|
|
integer :: isp_W
|
|
integer :: iAC
|
|
double precision :: lambda
|
|
double precision,allocatable :: Ec(:,:)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: EcAC(nspin)
|
|
|
|
! Memory allocation
|
|
|
|
allocate(Ec(nAC,nspin))
|
|
|
|
! Antisymmetrized kernel version
|
|
|
|
if(exchange_kernel) then
|
|
|
|
write(*,*)
|
|
write(*,*) '*** Exchange kernel version ***'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
EcAC(:) = 0d0
|
|
Ec(:,:) = 0d0
|
|
|
|
! Singlet manifold
|
|
|
|
if(singlet_manifold) then
|
|
|
|
ispin = 1
|
|
isp_W = 1
|
|
|
|
write(*,*) '--------------'
|
|
write(*,*) 'Singlet states'
|
|
write(*,*) '--------------'
|
|
write(*,*)
|
|
|
|
write(*,*) '-----------------------------------------------------------------------------------'
|
|
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
|
|
write(*,*) '-----------------------------------------------------------------------------------'
|
|
|
|
do iAC=1,nAC
|
|
|
|
lambda = rAC(iAC)
|
|
|
|
if(doXBS) then
|
|
|
|
call linear_response(isp_W,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
|
rho(:,:,:,ispin),EcAC(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,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
|
|
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
|
|
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
|
|
ERI(:,:,:,:),XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
|
|
|
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
|
|
|
|
end do
|
|
|
|
EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin))
|
|
|
|
write(*,*) '-----------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
|
|
write(*,*) '-----------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
! Triplet manifold
|
|
|
|
if(triplet_manifold) then
|
|
|
|
ispin = 2
|
|
isp_W = 1
|
|
|
|
write(*,*) '--------------'
|
|
write(*,*) 'Triplet states'
|
|
write(*,*) '--------------'
|
|
write(*,*)
|
|
|
|
write(*,*) '-----------------------------------------------------------------------------------'
|
|
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
|
|
write(*,*) '-----------------------------------------------------------------------------------'
|
|
|
|
do iAC=1,nAC
|
|
|
|
lambda = rAC(iAC)
|
|
|
|
if(doXBS) then
|
|
|
|
call linear_response(isp_W,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
|
rho(:,:,:,ispin),EcAC(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,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
|
|
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
|
|
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
|
|
ERI(:,:,:,:),XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
|
|
|
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
|
|
|
|
end do
|
|
|
|
EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin))
|
|
|
|
write(*,*) '-----------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
|
|
write(*,*) '-----------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
end subroutine ACFDT
|