mirror of
https://github.com/pfloos/quack
synced 2024-06-24 14:12:19 +02:00
47 lines
1.1 KiB
Fortran
47 lines
1.1 KiB
Fortran
subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
|
|
|
|
! Select LDA exchange functional
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: 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)
|
|
double precision,intent(in) :: rho(nGrid)
|
|
integer,intent(in) :: Cx_choice
|
|
logical,intent(in) :: doNcentered
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Ex
|
|
|
|
! Select correlation functional
|
|
|
|
select case (DFA)
|
|
|
|
case (1)
|
|
|
|
call S51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
|
|
|
case (2)
|
|
|
|
call CC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
|
|
|
|
case default
|
|
|
|
call print_warning('!!! LDA exchange energy not available !!!')
|
|
|
|
stop
|
|
|
|
end select
|
|
|
|
end subroutine lda_exchange_energy
|