mirror of
https://github.com/pfloos/quack
synced 2024-06-14 09:15:30 +02:00
55 lines
1.3 KiB
Fortran
55 lines
1.3 KiB
Fortran
subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
|
|
|
! Select GGA exchange functional for potential calculation
|
|
|
|
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)
|
|
double precision,intent(in) :: drho(3,nGrid)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Fx(nBas,nBas)
|
|
|
|
! Select GGA exchange functional
|
|
|
|
select case (DFA)
|
|
|
|
! Gill's 96 exchange functional
|
|
|
|
case ('G96')
|
|
|
|
call G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
|
|
|
! Becke's 88 exchange functional
|
|
|
|
case ('RB88')
|
|
|
|
call RB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
|
|
|
! Becke's 88 exchange functional
|
|
|
|
case ('B88')
|
|
|
|
call B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
|
|
|
case default
|
|
|
|
call print_warning('!!! GGA exchange functional not available !!!')
|
|
stop
|
|
|
|
end select
|
|
|
|
end subroutine gga_exchange_potential
|