mirror of
https://github.com/pfloos/quack
synced 2024-09-02 01:23:44 +02:00
32 lines
828 B
Fortran
32 lines
828 B
Fortran
subroutine unrestricted_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 unrestricted_fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
|
|
Ex = trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) &
|
|
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:)))
|
|
|
|
end subroutine unrestricted_fock_exchange_individual_energy
|