mirror of https://github.com/pfloos/quack
200 lines
6.3 KiB
Fortran
200 lines
6.3 KiB
Fortran
subroutine GW_phACFDT(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
|
|
|
|
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
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nS
|
|
double precision,intent(in) :: eW(nBas)
|
|
double precision,intent(in) :: e(nBas)
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
logical :: dRPA_W = .true.
|
|
integer :: ispin
|
|
integer :: isp_W
|
|
integer :: iAC
|
|
double precision :: lambda
|
|
double precision,allocatable :: Ec(:,:)
|
|
|
|
double precision :: EcRPA
|
|
double precision,allocatable :: Aph(:,:)
|
|
double precision,allocatable :: Bph(:,:)
|
|
double precision,allocatable :: KA(:,:)
|
|
double precision,allocatable :: KB(:,:)
|
|
double precision,allocatable :: OmRPA(:)
|
|
double precision,allocatable :: XpY_RPA(:,:)
|
|
double precision,allocatable :: XmY_RPA(:,:)
|
|
double precision,allocatable :: rho_RPA(:,:,:)
|
|
|
|
double precision,allocatable :: Om(:)
|
|
double precision,allocatable :: XpY(:,:)
|
|
double precision,allocatable :: XmY(:,:)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: EcAC(nspin)
|
|
|
|
! Memory allocation
|
|
|
|
allocate(Ec(nAC,nspin))
|
|
allocate(Aph(nS,nS),Bph(nS,nS),KA(nS,nS),KB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
|
|
rho_RPA(nBas,nBas,nS),Om(nS),XpY(nS,nS),XmY(nS,nS))
|
|
|
|
! 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 phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
|
|
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
|
|
|
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
|
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
|
|
|
call GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA)
|
|
call GW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB)
|
|
|
|
! 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 phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,Aph)
|
|
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
|
|
|
|
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
|
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
|
|
|
call GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA)
|
|
call GW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
|
|
|
|
end if
|
|
|
|
Aph(:,:) = Aph(:,:) + KA(:,:)
|
|
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
|
|
|
|
call phLR(TDA,nS,Aph,Bph,EcAC(ispin),Om,XpY,XmY)
|
|
|
|
call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,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 phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,Aph)
|
|
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
|
|
|
|
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
|
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
|
|
|
call GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA)
|
|
call GW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
|
|
|
|
end if
|
|
|
|
Aph(:,:) = Aph(:,:) + KA(:,:)
|
|
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
|
|
|
|
call phLR(TDA,nS,Aph,Bph,EcAC(ispin),Om,XpY,XmY)
|
|
|
|
call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,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
|