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QuAcK/src/eDFT/restricted_fock_exchange_individual_energy.f90

32 lines
822 B
Fortran

subroutine restricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
! Compute the Fock exchange potential
implicit none
! Input variables
integer,intent(in) :: nBas
double precision,intent(in) :: Pw(nBas,nBas)
double precision,intent(in) :: P(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
double precision,allocatable :: Fx(:,:)
double precision,external :: trace_matrix
! Output variables
double precision,intent(out) :: Ex
! Compute HF exchange matrix
allocate(Fx(nBas,nBas))
call restricted_fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
Ex = trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:)))
end subroutine restricted_fock_exchange_individual_energy