mirror of
https://github.com/pfloos/quack
synced 2024-09-02 01:23:44 +02:00
35 lines
811 B
Fortran
35 lines
811 B
Fortran
subroutine mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
|
|
|
! Compute the correlation MGGA part of the derivative discontinuity
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,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,nspin)
|
|
|
|
! Local variables
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Ec(nsp,nEns)
|
|
|
|
! Select correlation functional
|
|
|
|
select case (DFA)
|
|
|
|
case default
|
|
|
|
call print_warning('!!! MGGA correlation functional not available !!!')
|
|
stop
|
|
|
|
end select
|
|
|
|
end subroutine mgga_correlation_derivative_discontinuity
|