2021-02-13 23:09:52 +01:00
|
|
|
subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
|
|
|
|
|
|
|
|
|
! Select MGGA exchange functional for potential calculation
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
include 'parameters.h'
|
|
|
|
|
|
|
|
|
|
! Input variables
|
|
|
|
|
|
2021-10-25 12:20:25 +02:00
|
|
|
integer,intent(in) :: DFA
|
2021-02-13 23:09:52 +01:00
|
|
|
integer,intent(in) :: nEns
|
|
|
|
|
double precision,intent(in) :: wEns(nEns)
|
|
|
|
|
integer,intent(in) :: nGrid
|
|
|
|
|
double precision,intent(in) :: weight(nGrid)
|
|
|
|
|
integer,intent(in) :: nBas
|
|
|
|
|
double precision,intent(in) :: AO(nBas,nGrid)
|
|
|
|
|
double precision,intent(in) :: dAO(3,nBas,nGrid)
|
|
|
|
|
double precision,intent(in) :: rho(nGrid)
|
|
|
|
|
double precision,intent(in) :: drho(3,nGrid)
|
|
|
|
|
|
|
|
|
|
! Output variables
|
|
|
|
|
|
|
|
|
|
double precision,intent(out) :: Fx(nBas,nBas)
|
|
|
|
|
|
|
|
|
|
! Select MGGA exchange functional
|
|
|
|
|
|
|
|
|
|
select case (DFA)
|
|
|
|
|
|
|
|
|
|
case default
|
|
|
|
|
|
|
|
|
|
call print_warning('!!! MGGA exchange potential not available !!!')
|
|
|
|
|
stop
|
|
|
|
|
|
|
|
|
|
end select
|
|
|
|
|
|
|
|
|
|
end subroutine unrestricted_mgga_exchange_potential
|
