mirror of
https://github.com/pfloos/quack
synced 2024-07-12 22:24:44 +02:00
42 lines
828 B
Fortran
42 lines
828 B
Fortran
subroutine US51_lda_exchange_individual_energy(nGrid,weight,rhow,Ex)
|
|
|
|
! Compute the restricted version of Slater's LDA exchange individual energy
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nGrid
|
|
double precision,intent(in) :: weight(nGrid)
|
|
double precision,intent(in) :: rhow(nGrid)
|
|
|
|
! Local variables
|
|
|
|
integer :: iG
|
|
double precision :: r
|
|
double precision :: dedr
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Ex
|
|
|
|
! Compute LDA exchange matrix in the AO basis
|
|
|
|
Ex = 0d0
|
|
|
|
do iG=1,nGrid
|
|
|
|
r = max(0d0,rhow(iG))
|
|
if(r > threshold) then
|
|
|
|
dedr = 1d0/3d0*CxLSDA*r**(-2d0/3d0)
|
|
|
|
Ex = Ex - weight(iG)*dedr*r*r
|
|
|
|
endif
|
|
|
|
enddo
|
|
|
|
end subroutine US51_lda_exchange_individual_energy
|