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mirror of https://github.com/pfloos/quack synced 2024-12-25 13:53:41 +01:00
QuAcK/src/eDFT/unrestricted_exchange_potential.f90

86 lines
2.4 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,Cx_choice)
! 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)
integer,intent(in) :: Cx_choice
! 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,Cx_choice)
! GGA functionals
case(2)
call unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! MGGA functionals
case(3)
call unrestricted_mgga_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,Cx_choice)
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(:,:))
end select
end subroutine unrestricted_exchange_potential