2020-07-06 20:57:27 +02:00
|
|
|
subroutine restricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
|
2020-04-06 22:27:13 +02:00
|
|
|
|
|
|
|
|
! Compute GGA 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)
|
|
|
|
|
|
2020-07-06 20:57:27 +02:00
|
|
|
case ('B88')
|
2020-04-06 22:27:13 +02:00
|
|
|
|
|
|
|
|
call RB88_gga_exchange_individual_energy(nGrid,weight(:),rhow(:),drhow(:,:),rho(:),drho(:,:),Ex)
|
|
|
|
|
|
|
|
|
|
case default
|
|
|
|
|
|
|
|
|
|
call print_warning('!!! GGA exchange individual energy not available !!!')
|
|
|
|
|
stop
|
|
|
|
|
|
|
|
|
|
end select
|
|
|
|
|
|
2020-07-06 20:57:27 +02:00
|
|
|
end subroutine restricted_gga_exchange_individual_energy
|
