mirror of
https://github.com/pfloos/quack
synced 2024-08-14 16:48:35 +02:00
36 lines
938 B
Fortran
36 lines
938 B
Fortran
|
subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
|
||
|
|
||
|
! Compute MGGA exchange energy for individual states
|
||
|
|
||
|
implicit none
|
||
|
include 'parameters.h'
|
||
|
|
||
|
! Input variables
|
||
|
|
||
|
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)
|
||
|
double precision,intent(in) :: rho(nGrid)
|
||
|
double precision,intent(in) :: drho(ncart,nGrid)
|
||
|
|
||
|
! Output variables
|
||
|
|
||
|
double precision :: Ex
|
||
|
|
||
|
! Select correlation functional
|
||
|
|
||
|
select case (DFA)
|
||
|
|
||
|
case default
|
||
|
|
||
|
call print_warning('!!! MGGA exchange individual energy not available !!!')
|
||
|
stop
|
||
|
|
||
|
end select
|
||
|
|
||
|
end subroutine unrestricted_mgga_exchange_individual_energy
|