mirror of
https://github.com/pfloos/quack
synced 2024-08-31 00:23:45 +02:00
174 lines
5.4 KiB
Fortran
174 lines
5.4 KiB
Fortran
|
subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,e,EcAC)
|
||
|
|
||
|
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
|
||
|
! for the crossed-ring contribution
|
||
|
|
||
|
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
|
||
|
logical,intent(in) :: triplet
|
||
|
|
||
|
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)
|
||
|
|
||
|
! Local variables
|
||
|
|
||
|
integer :: ispin
|
||
|
integer :: isp_W
|
||
|
integer :: iAC
|
||
|
double precision :: lambda
|
||
|
double precision,allocatable :: Ec(:,:)
|
||
|
|
||
|
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 :: Omega(:,:)
|
||
|
double precision,allocatable :: XpY(:,:,:)
|
||
|
double precision,allocatable :: XmY(:,:,:)
|
||
|
|
||
|
! Output variables
|
||
|
|
||
|
double precision,intent(out) :: EcAC(nspin)
|
||
|
|
||
|
! Memory allocation
|
||
|
|
||
|
allocate(Ec(nAC,nspin))
|
||
|
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
|
||
|
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
||
|
|
||
|
! Antisymmetrized kernel version
|
||
|
|
||
|
if(exchange_kernel) then
|
||
|
|
||
|
write(*,*)
|
||
|
write(*,*) '*** Exchange kernel version ***'
|
||
|
write(*,*)
|
||
|
|
||
|
end if
|
||
|
|
||
|
EcAC(:) = 0d0
|
||
|
Ec(:,:) = 0d0
|
||
|
|
||
|
! Compute (singlet) RPA screening
|
||
|
|
||
|
isp_W = 1
|
||
|
EcRPA = 0d0
|
||
|
|
||
|
call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,OmRPA, &
|
||
|
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||
|
|
||
|
! Singlet manifold
|
||
|
|
||
|
if(singlet) then
|
||
|
|
||
|
ispin = 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,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,OmRPA, &
|
||
|
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||
|
! call print_excitation('W^lambda: ',isp_W,nS,OmRPA)
|
||
|
|
||
|
end if
|
||
|
|
||
|
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,OmRPA, &
|
||
|
rho_RPA,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))
|
||
|
|
||
|
if(exchange_kernel) EcAC(ispin) = 0.5d0*EcAC(ispin)
|
||
|
|
||
|
write(*,*) '-----------------------------------------------------------------------------------'
|
||
|
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
|
||
|
write(*,*) '-----------------------------------------------------------------------------------'
|
||
|
write(*,*)
|
||
|
|
||
|
end if
|
||
|
|
||
|
! Triplet manifold
|
||
|
|
||
|
if(triplet) then
|
||
|
|
||
|
ispin = 2
|
||
|
|
||
|
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,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,OmRPA, &
|
||
|
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||
|
|
||
|
end if
|
||
|
|
||
|
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,OmRPA, &
|
||
|
rho_RPA,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))
|
||
|
|
||
|
if(exchange_kernel) EcAC(ispin) = 1.5d0*EcAC(ispin)
|
||
|
|
||
|
write(*,*) '-----------------------------------------------------------------------------------'
|
||
|
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
|
||
|
write(*,*) '-----------------------------------------------------------------------------------'
|
||
|
write(*,*)
|
||
|
|
||
|
end if
|
||
|
|
||
|
end subroutine ACFDT_cr
|