mirror of
https://github.com/pfloos/quack
synced 2024-12-25 13:53:41 +01:00
82 lines
1.9 KiB
Fortran
82 lines
1.9 KiB
Fortran
|
subroutine exchange_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,P,ERI,AO,dAO,rho,drho,Fx,FxHF)
|
||
|
|
||
|
! Compute the exchange potential
|
||
|
|
||
|
implicit none
|
||
|
include 'parameters.h'
|
||
|
|
||
|
! Input variables
|
||
|
|
||
|
integer,intent(in) :: rung
|
||
|
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) :: P(nBas,nBas)
|
||
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||
|
double precision,intent(in) :: AO(nBas,nGrid)
|
||
|
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
|
||
|
double precision,intent(in) :: rho(nGrid)
|
||
|
double precision,intent(in) :: drho(ncart,nGrid)
|
||
|
|
||
|
! Local variables
|
||
|
|
||
|
double precision,allocatable :: FxLDA(:,:),FxGGA(:,:)
|
||
|
double precision :: cX,aX
|
||
|
|
||
|
! Output variables
|
||
|
|
||
|
double precision,intent(out) :: Fx(nBas,nBas),FxHF(nBas,nBas)
|
||
|
|
||
|
! Memory allocation
|
||
|
|
||
|
select case (rung)
|
||
|
|
||
|
! Hartree calculation
|
||
|
case(0)
|
||
|
|
||
|
Fx(:,:) = 0d0
|
||
|
|
||
|
! LDA functionals
|
||
|
|
||
|
case(1)
|
||
|
|
||
|
call lda_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
|
||
|
|
||
|
! GGA functionals
|
||
|
|
||
|
case(2)
|
||
|
|
||
|
call gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||
|
|
||
|
! Hybrid functionals
|
||
|
|
||
|
case(4)
|
||
|
|
||
|
allocate(FxLDA(nBas,nBas),FxGGA(nBas,nBas))
|
||
|
|
||
|
cX = 0.20d0
|
||
|
aX = 0.72d0
|
||
|
|
||
|
call lda_exchange_potential(DFA,nGrid,weight,nBas,AO,rho,FxLDA)
|
||
|
call gga_exchange_potential(DFA,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||
|
call fock_exchange_potential(nBas,P,ERI,FxHF)
|
||
|
|
||
|
Fx(:,:) = FxLDA(:,:) &
|
||
|
+ cX*(FxHF(:,:) - FxLDA(:,:)) &
|
||
|
+ aX*(FxGGA(:,:) - FxLDA(:,:))
|
||
|
|
||
|
! Hartree-Fock calculation
|
||
|
|
||
|
case(666)
|
||
|
|
||
|
call fock_exchange_potential(nBas,P,ERI,FxHF)
|
||
|
|
||
|
Fx(:,:) = FxHF(:,:)
|
||
|
|
||
|
end select
|
||
|
|
||
|
end subroutine exchange_potential
|