mirror of
https://github.com/pfloos/quack
synced 2024-06-02 03:15:31 +02:00
30 lines
765 B
Fortran
30 lines
765 B
Fortran
subroutine hartree_energy(nBas,P,J,EH)
|
|
|
|
! Compute the unrestricted version of the Hartree energy
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas
|
|
double precision,intent(in) :: P(nBas,nBas,nspin)
|
|
double precision,intent(in) :: J(nBas,nBas,nspin)
|
|
|
|
! Local variables
|
|
|
|
double precision,external :: trace_matrix
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: EH(nsp)
|
|
|
|
! Compute the components of the Hartree energy
|
|
|
|
EH(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
|
|
EH(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &
|
|
+ 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,1)))
|
|
EH(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
|
|
|
|
end subroutine hartree_energy
|