mirror of
https://github.com/pfloos/quack
synced 2024-12-26 22:33:50 +01:00
63 lines
1.3 KiB
Fortran
63 lines
1.3 KiB
Fortran
|
subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
|
||
|
|
|
||
|
|
! Compute the exchange part of the derivative discontinuity
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
include 'parameters.h'
|
||
|
|
|
||
|
|
! Input variables
|
||
|
|
|
||
|
|
integer,intent(in) :: rung
|
||
|
|
character(len=12),intent(in) :: DFA
|
||
|
|
integer,intent(in) :: nEns
|
||
|
|
double precision,intent(in) :: wEns(nEns)
|
||
|
|
integer,intent(in) :: nGrid
|
||
|
|
double precision,intent(in) :: weight(nGrid)
|
||
|
|
double precision,intent(in) :: rhow(nGrid)
|
||
|
|
double precision,intent(in) :: drhow(ncart,nGrid)
|
||
|
|
|
||
|
|
! Local variables
|
||
|
|
|
||
|
|
|
||
|
|
! Output variables
|
||
|
|
|
||
|
|
double precision,intent(out) :: ExDD(nEns)
|
||
|
|
|
||
|
|
select case (rung)
|
||
|
|
|
||
|
|
! Hartree calculation
|
||
|
|
|
||
|
|
case(0)
|
||
|
|
|
||
|
|
ExDD(:) = 0d0
|
||
|
|
|
||
|
|
! LDA functionals
|
||
|
|
|
||
|
|
case(1)
|
||
|
|
|
||
|
|
call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),ExDD(:))
|
||
|
|
|
||
|
|
! GGA functionals
|
||
|
|
|
||
|
|
case(2)
|
||
|
|
|
||
|
|
call print_warning('!!! exchange part of the derivative discontinuity NYI for GGAs !!!')
|
||
|
|
stop
|
||
|
|
|
||
|
|
! Hybrid functionals
|
||
|
|
|
||
|
|
case(4)
|
||
|
|
|
||
|
|
call print_warning('!!! exchange part of derivative discontinuity NYI for hybrids !!!')
|
||
|
|
stop
|
||
|
|
|
||
|
|
! Hartree-Fock calculation
|
||
|
|
|
||
|
|
case(666)
|
||
|
|
|
||
|
|
ExDD(:) = 0d0
|
||
|
|
|
||
|
|
end select
|
||
|
|
|
||
|
|
end subroutine exchange_derivative_discontinuity
|