mirror of
https://github.com/pfloos/quack
synced 2024-08-14 16:48:35 +02:00
39 lines
1009 B
Fortran
39 lines
1009 B
Fortran
|
subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||
|
|
||
|
! Compute unrestricted MGGA correlation potential
|
||
|
|
||
|
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)
|
||
|
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,nspin)
|
||
|
double precision,intent(in) :: drho(3,nGrid,nspin)
|
||
|
|
||
|
! Local variables
|
||
|
|
||
|
! Output variables
|
||
|
|
||
|
double precision,intent(out) :: Fc(nBas,nBas,nspin)
|
||
|
|
||
|
! Select MGGA exchange functional
|
||
|
|
||
|
select case (DFA)
|
||
|
|
||
|
case default
|
||
|
|
||
|
call print_warning('!!! MGGA correlation potential not available !!!')
|
||
|
stop
|
||
|
|
||
|
end select
|
||
|
|
||
|
end subroutine unrestricted_mgga_correlation_potential
|