mirror of
https://github.com/pfloos/quack
synced 2024-12-25 13:53:41 +01:00
87 lines
2.3 KiB
Fortran
87 lines
2.3 KiB
Fortran
subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,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
|
|
logical,intent(in) :: LDA_centered
|
|
integer,intent(in) :: nEns
|
|
double precision,intent(in) :: wEns(nEns)
|
|
double precision,intent(in) :: aCC_w1(3)
|
|
double precision,intent(in) :: aCC_w2(3)
|
|
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 unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
|
|
|
|
! GGA functionals
|
|
|
|
case(2)
|
|
|
|
call unrestricted_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 unrestricted_lda_exchange_potential(DFA,nGrid,weight,nBas,AO,rho,FxLDA)
|
|
call unrestricted_gga_exchange_potential(DFA,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
|
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
|
|
|
Fx(:,:) = FxLDA(:,:) &
|
|
+ cX*(FxHF(:,:) - FxLDA(:,:)) &
|
|
+ aX*(FxGGA(:,:) - FxLDA(:,:))
|
|
|
|
! Hartree-Fock calculation
|
|
|
|
case(666)
|
|
|
|
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
|
|
|
Fx(:,:) = FxHF(:,:)
|
|
|
|
end select
|
|
|
|
end subroutine unrestricted_exchange_potential
|