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QuAcK/src/GW/UGW_phACFDT.f90
Pierre-Francois Loos 6667fb79c1 debuging UACFDT
2024-10-31 12:15:01 +01:00

251 lines
8.7 KiB
Fortran
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subroutine UGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,spin_conserved,spin_flip,eta, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,eGW,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) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: exchange_kernel
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
double precision,intent(in) :: eW(nBas,nspin)
double precision,intent(in) :: eGW(nBas,nspin)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
! Local variables
logical :: dRPA = .false.
logical :: dRPA_W = .true.
integer :: ispin
integer :: isp_W
integer :: iAC
double precision :: lambda
double precision,allocatable :: Ec(:,:)
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
double precision,allocatable :: KA(:,:)
double precision,allocatable :: KB(:,:)
double precision :: EcRPA
double precision,allocatable :: OmRPA(:)
double precision,allocatable :: XpY_RPA(:,:)
double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:,:)
integer :: nS_aa,nS_bb,nS_sc
integer :: nS_ab,nS_ba,nS_sf
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))
! Hello World
write(*,*) '-----------------------------------------------------------'
write(*,*) ' Adiabatic connection version of BSE@GW correlation energy '
write(*,*) '-----------------------------------------------------------'
write(*,*)
! eXtended BSE
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
! 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
! Memory allocation
nS_aa = nS(1)
nS_bb = nS(2)
nS_sc = nS_aa + nS_bb
nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2))
nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
nS_sf = nS_ab + nS_ba
allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
allocate(Aph(nS_sc,nS_sc),Bph(nS_sc,nS_sc),KA(nS_sc,nS_sc),KB(nS_sc,nS_sc))
call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA_W) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KA)
if(.not.TDA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KB)
! Spin-conserved manifold
if(spin_conserved) then
ispin = 1
allocate(Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc))
write(*,*) '------------------------'
write(*,*) 'Spin-conserved manifold '
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 phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA_W) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KA)
if(.not.TDA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KB)
end if
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
Aph(:,:) = Aph(:,:) + KA(:,:)
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
call phULR(TDA,nS_aa,nS_bb,nS_sc,Aph,Bph,EcAC(ispin),Om,XpY,XmY)
call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
ERI_aaaa,ERI_aabb,ERI_bbbb,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(*,*)
deallocate(Om,XpY,XmY)
end if
! spin-flip manifold
if(spin_flip) then
ispin = 2
! Memory allocation
allocate(Om(nS_sf),XpY(nS_sf,nS_sf),XmY(nS_sf,nS_sf))
write(*,*) '--------------------'
write(*,*) ' Spin-flip manifold '
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 phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA_W) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KA)
if(.not.TDA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,OmRPA,rho_RPA,KB)
end if
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,lambda,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
Aph(:,:) = Aph(:,:) + KA(:,:)
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
call phULR(TDA,nS_aa,nS_bb,nS_sf,Aph,Bph,EcAC(ispin),Om,XpY,XmY)
call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
ERI_aaaa,ERI_aabb,ERI_bbbb,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(*,*)
deallocate(Om,XpY,XmY)
end if
end subroutine
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