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quack/src/eDFT/individual_energy.f90

239 lines
8.1 KiB
Fortran
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subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO, &
T,V,ERI,ENuc,eKS,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,occnum,Cx_choice,doNcentered,Ew)
! Compute unrestricted individual energies as well as excitation energies
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: x_rung,c_rung
integer,intent(in) :: x_DFA,c_DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nCC
double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas
double precision,intent(in) :: AO(nBas,nGrid)
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ENuc
double precision,intent(in) :: eKS(nBas,nspin)
double precision,intent(in) :: Pw(nBas,nBas,nspin)
double precision,intent(in) :: rhow(nGrid,nspin)
double precision,intent(in) :: drhow(ncart,nGrid,nspin)
double precision,intent(in) :: P(nBas,nBas,nspin,nEns)
double precision,intent(in) :: rho(nGrid,nspin,nEns)
double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns)
double precision,intent(inout):: J(nBas,nBas,nspin)
double precision,intent(inout):: Fx(nBas,nBas,nspin)
double precision,intent(inout):: FxHF(nBas,nBas,nspin)
double precision,intent(inout):: Fc(nBas,nBas,nspin)
double precision,intent(in) :: Ew
double precision,intent(in) :: occnum(nBas,nspin,nEns)
integer,intent(in) :: Cx_choice
logical,intent(in) :: doNcentered
! Local variables
double precision :: ET(nspin,nEns)
double precision :: EV(nspin,nEns)
double precision :: EH(nsp,nEns)
double precision :: Ex(nspin,nEns)
double precision :: Ec(nsp,nEns)
double precision :: LZH(nsp)
double precision :: LZx(nspin)
double precision :: LZc(nsp)
double precision :: Eaux(nspin,nEns)
double precision :: ExDD(nspin,nEns)
double precision :: EcDD(nsp,nEns)
double precision :: OmH(nEns)
double precision :: Omx(nEns)
double precision :: Omc(nEns)
double precision :: Omaux(nEns)
double precision :: OmxDD(nEns)
double precision :: OmcDD(nEns)
double precision,external :: trace_matrix
integer :: ispin,iEns,iBas
double precision,allocatable :: nEl(:)
double precision,allocatable :: kappa(:)
double precision :: E(nEns)
double precision :: Om(nEns)
double precision,external :: electron_number
! Compute scaling factor for N-centered ensembles
allocate(nEl(nEns),kappa(nEns))
nEl(:) = 0d0
do iEns=1,nEns
do iBas=1,nBas
do ispin=1,nspin
nEl(iEns) = nEl(iEns) + occnum(iBas,ispin,iEns)
end do
end do
kappa(iEns) = nEl(iEns)/nEl(1)
end do
!------------------------------------------------------------------------
! Kinetic energy
!------------------------------------------------------------------------
do ispin=1,nspin
do iEns=1,nEns
ET(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:)))
end do
end do
!------------------------------------------------------------------------
! Potential energy
!------------------------------------------------------------------------
do iEns=1,nEns
do ispin=1,nspin
EV(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:)))
end do
end do
!------------------------------------------------------------------------
! Individual Hartree energy
!------------------------------------------------------------------------
LZH(:) = 0d0
EH(:,:) = 0d0
call hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
!------------------------------------------------------------------------
! Individual exchange energy
!------------------------------------------------------------------------
LZx(:) = 0d0
Ex(:,:) = 0d0
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, &
Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
!------------------------------------------------------------------------
! Individual correlation energy
!------------------------------------------------------------------------
LZc(:) = 0d0
Ec(:,:) = 0d0
call correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
rhow,drhow,rho,drho,LZc,Ec)
!------------------------------------------------------------------------
! Compute auxiliary energies
!------------------------------------------------------------------------
call auxiliary_energy(nBas,nEns,eKS,occnum,Eaux)
!------------------------------------------------------------------------
! Compute derivative discontinuities
!------------------------------------------------------------------------
do ispin=1,nspin
call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,ExDD(ispin,:))
end do
call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
! Scaling derivative discontinuity for N-centered ensembles
if(doNcentered) then
do iEns=1,nEns
ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns)
EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns)
end do
end if
!------------------------------------------------------------------------
! Total energy
!------------------------------------------------------------------------
if(doNcentered) then
do iEns=1,nEns
E(iEns) = sum(Eaux(:,iEns)) &
+ kappa(iEns)*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:))) &
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
end do
else
do iEns=1,nEns
E(iEns) = sum(Eaux(:,iEns)) &
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
end do
end if
! do iEns=1,nEns
! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
! + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
! + sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
! + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
! end do
!------------------------------------------------------------------------
! Excitation energies
!------------------------------------------------------------------------
do iEns=1,nEns
Om(iEns) = E(iEns) - E(1)
OmH(iEns) = sum(EH(:,iEns)) - sum(EH(:,1))
Omx(iEns) = sum(Ex(:,iEns)) - sum(Ex(:,1))
Omc(iEns) = sum(Ec(:,iEns)) - sum(Ec(:,1))
Omaux(iEns) = sum(Eaux(:,iEns)) - sum(Eaux(:,1))
OmxDD(iEns) = sum(ExDD(:,iEns)) - sum(ExDD(:,1))
OmcDD(iEns) = sum(EcDD(:,iEns)) - sum(EcDD(:,1))
end do
if(doNcentered) then
do iEns=1,nEns
OmH(iEns) = OmH(iEns) + (kappa(iEns) - kappa(1))*sum(LZH(:))
Omx(iEns) = Omx(iEns) + (kappa(iEns) - kappa(1))*sum(LZx(:))
Omc(iEns) = Omc(iEns) + (kappa(iEns) - kappa(1))*sum(LZc(:))
Omaux(iEns) = Omaux(iEns) &
+ (kappa(iEns) - kappa(1))*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)))
end do
end if
!------------------------------------------------------------------------
! Dump results
!------------------------------------------------------------------------
call print_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, &
Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
end subroutine individual_energy
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