10
1
mirror of https://github.com/pfloos/quack synced 2024-12-23 12:55:25 +01:00
QuAcK/src/GT/GTpp_phACFTD.f90

270 lines
9.5 KiB
Fortran
Raw Normal View History

2023-07-20 12:37:54 +02:00
subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, &
Om2t,X2t,Y2t,rho1t,rho2t,ERI,eT,eGT,EcAC)
2023-07-18 15:07:39 +02:00
! 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
integer,intent(in) :: nOOs
integer,intent(in) :: nOOt
integer,intent(in) :: nVVs
integer,intent(in) :: nVVt
double precision,intent(in) :: Om1s(nVVs)
double precision,intent(in) :: X1s(nVVs,nVVs)
double precision,intent(in) :: Y1s(nOOs,nVVs)
double precision,intent(in) :: Om2s(nOOs)
double precision,intent(in) :: X2s(nVVs,nOOs)
double precision,intent(in) :: Y2s(nOOs,nOOs)
double precision,intent(in) :: rho1s(nBas,nBas,nVVs)
double precision,intent(in) :: rho2s(nBas,nBas,nOOs)
double precision,intent(in) :: Om1t(nVVt)
double precision,intent(in) :: X1t(nVVt,nVVt)
double precision,intent(in) :: Y1t(nOOt,nVVt)
double precision,intent(in) :: Om2t(nOOt)
double precision,intent(in) :: X2t(nVVt,nOOt)
double precision,intent(in) :: Y2t(nOOt,nOOt)
double precision,intent(in) :: rho1t(nBas,nBas,nVVt)
double precision,intent(in) :: rho2t(nBas,nBas,nOOt)
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(:,:)
double precision :: EcRPA(nspin)
2023-07-20 12:37:54 +02:00
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
double precision,allocatable :: Bpp(:,:)
double precision,allocatable :: Cpp(:,:)
double precision,allocatable :: Dpp(:,:)
2023-07-18 15:07:39 +02:00
double precision,allocatable :: TAs(:,:)
double precision,allocatable :: TBs(:,:)
double precision,allocatable :: TAt(:,:)
double precision,allocatable :: TBt(:,:)
2023-07-20 12:37:54 +02:00
double precision,allocatable :: Om(:)
double precision,allocatable :: XpY(:,:)
double precision,allocatable :: XmY(:,:)
2023-07-18 15:07:39 +02:00
! Output variables
double precision,intent(out) :: EcAC(nspin)
! Memory allocation
2023-07-20 12:37:54 +02:00
allocate(Aph(nS,nS),Bph(nS,nS),TAs(nS,nS),TBs(nS,nS),TAt(nS,nS),TBt(nS,nS),Om(nS),XpY(nS,nS),XmY(nS,nS))
2023-07-18 15:07:39 +02:00
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)
if(doXBS) then
isp_T = 1
iblock = 3
2023-07-20 12:37:54 +02:00
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,lambda,eT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,lambda,eT,ERI,Dpp)
call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
deallocate(Bpp,Cpp,Dpp)
2023-07-18 15:07:39 +02:00
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs)
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs)
isp_T = 2
iblock = 4
2023-07-20 12:37:54 +02:00
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,lambda,eT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,lambda,eT,ERI,Dpp)
call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
deallocate(Bpp,Cpp,Dpp)
2023-07-18 15:07:39 +02:00
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt)
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt)
end if
2023-07-20 12:37:54 +02:00
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,Aph)
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
Aph(:,:) = Aph(:,:) + TAt(:,:) + TAs(:,:)
if(.not.TDA) Bph(:,:) = Bph(:,:) + TBt(:,:) + TBs(:,:)
call phLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY)
2023-07-18 15:07:39 +02:00
2023-07-20 12:37:54 +02:00
call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin))
2023-07-18 15:07:39 +02:00
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
2023-07-20 12:37:54 +02:00
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,lambda,eT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,lambda,eT,ERI,Dpp)
call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(isp_T))
deallocate(Bpp,Cpp,Dpp)
2023-07-18 15:07:39 +02:00
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs)
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs)
isp_T = 2
iblock = 4
2023-07-20 12:37:54 +02:00
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,lambda,eT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,lambda,eT,ERI,Dpp)
call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(isp_T))
deallocate(Bpp,Cpp,Dpp)
2023-07-18 15:07:39 +02:00
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt)
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt)
2023-07-20 12:37:54 +02:00
end if
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,Aph)
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
Aph(:,:) = Aph(:,:) + TAt(:,:) - TAs(:,:)
if(.not.TDA) Bph(:,:) = Bph(:,:) + TBt(:,:) - TBs(:,:)
2023-07-18 15:07:39 +02:00
2023-07-20 12:37:54 +02:00
call phLR(TDA,nS,Aph,Bph,EcAc(ispin),Om,XpY,XmY)
2023-07-18 15:07:39 +02:00
2023-07-20 12:37:54 +02:00
call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin))
2023-07-18 15:07:39 +02:00
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