mirror of
https://github.com/pfloos/quack
synced 2024-06-18 11:15:30 +02:00
81 lines
2.2 KiB
Fortran
81 lines
2.2 KiB
Fortran
subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
|
|
ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF)
|
|
|
|
! Compute the exchange potential
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: rung
|
|
integer,intent(in) :: DFA
|
|
logical,intent(in) :: LDA_centered
|
|
integer,intent(in) :: nEns
|
|
double precision,intent(in) :: wEns(nEns)
|
|
integer,intent(in) :: nCC
|
|
double precision,intent(in) :: aCC(nCC,nEns-1)
|
|
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)
|
|
integer,intent(in) :: Cx_choice
|
|
logical,intent(in) :: doNcentered
|
|
|
|
! Local variables
|
|
|
|
double precision,allocatable :: FxLDA(:,:)
|
|
double precision,allocatable :: FxGGA(:,:)
|
|
double precision :: cX,aX
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Fx(nBas,nBas)
|
|
double precision,intent(out) :: FxHF(nBas,nBas)
|
|
|
|
! Memory allocation
|
|
|
|
select case (rung)
|
|
|
|
! Hartree calculation
|
|
|
|
case(0)
|
|
|
|
Fx(:,:) = 0d0
|
|
|
|
! LDA functionals
|
|
|
|
case(1)
|
|
|
|
call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,&
|
|
Cx_choice,doNcentered,Fx)
|
|
|
|
! GGA functionals
|
|
|
|
case(2)
|
|
|
|
call gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,&
|
|
Cx_choice,Fx)
|
|
|
|
! MGGA functionals
|
|
|
|
case(3)
|
|
|
|
call mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
|
|
|
! Hybrid functionals
|
|
|
|
case(4)
|
|
|
|
call hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
|
|
ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF)
|
|
|
|
end select
|
|
|
|
end subroutine exchange_potential
|