mirror of
https://github.com/pfloos/quack
synced 2024-10-20 23:08:23 +02:00
233 lines
7.9 KiB
Fortran
233 lines
7.9 KiB
Fortran
subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
|
|
ERI,eT,eGT,EcAC)
|
|
|
|
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem for the T-matrix
|
|
|
|
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_T
|
|
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
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nS
|
|
|
|
double precision,intent(in) :: eT(nBas)
|
|
double precision,intent(in) :: eGT(nBas)
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
integer :: ispin
|
|
integer :: isp_T
|
|
integer :: iblock
|
|
integer :: iAC
|
|
double precision :: lambda
|
|
double precision,allocatable :: Ec(:,:)
|
|
|
|
integer :: nOOs,nOOt
|
|
integer :: nVVs,nVVt
|
|
|
|
double precision :: EcRPA(nspin)
|
|
double precision,allocatable :: TA(:,:)
|
|
double precision,allocatable :: TB(:,:)
|
|
double precision,allocatable :: Omega(:,:)
|
|
double precision,allocatable :: XpY(:,:,:)
|
|
double precision,allocatable :: XmY(:,:,:)
|
|
|
|
double precision,allocatable :: Omega1s(:),Omega1t(:)
|
|
double precision,allocatable :: X1s(:,:),X1t(:,:)
|
|
double precision,allocatable :: Y1s(:,:),Y1t(:,:)
|
|
double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:)
|
|
double precision,allocatable :: Omega2s(:),Omega2t(:)
|
|
double precision,allocatable :: X2s(:,:),X2t(:,:)
|
|
double precision,allocatable :: Y2s(:,:),Y2t(:,:)
|
|
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: EcAC(nspin)
|
|
|
|
! Useful quantities
|
|
|
|
nOOs = nO*nO
|
|
nVVs = nV*nV
|
|
|
|
nOOt = nO*(nO-1)/2
|
|
nVVt = nV*(nV-1)/2
|
|
|
|
! Memory allocation
|
|
|
|
allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
|
|
Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
|
|
rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), &
|
|
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
|
|
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
|
|
rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt))
|
|
allocate(TA(nS,nS),TB(nS,nS),Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
|
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) 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)
|
|
|
|
! Initialize T matrix
|
|
|
|
TA(:,:) = 0d0
|
|
TB(:,:) = 0d0
|
|
|
|
if(doXBS) then
|
|
|
|
isp_T = 1
|
|
iblock = 3
|
|
|
|
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, &
|
|
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T))
|
|
|
|
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
|
|
|
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
|
|
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
|
|
|
|
isp_T = 2
|
|
iblock = 4
|
|
|
|
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, &
|
|
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T))
|
|
|
|
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
|
|
|
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
|
|
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
|
|
|
|
end if
|
|
|
|
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
|
|
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
|
|
|
|
isp_T = 1
|
|
iblock = 3
|
|
|
|
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, &
|
|
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T))
|
|
|
|
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
|
|
|
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
|
|
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
|
|
|
|
isp_T = 2
|
|
iblock = 4
|
|
|
|
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, &
|
|
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T))
|
|
|
|
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
|
|
|
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
|
|
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
|
|
|
|
end if
|
|
|
|
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
|
|
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_Tmatrix
|