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quack/src/eDFT/exchange_individual_energy.f90

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2020-03-16 22:08:04 +01:00
subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
! Compute the exchange energy of individual states
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)
double precision,intent(in) :: rhow(nGrid)
double precision,intent(in) :: drhow(ncart,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(ncart,nGrid)
! Local variables
double precision :: ExLDA
double precision :: ExGGA
double precision :: ExHF
! Output variables
double precision,intent(out) :: Ex
select case (rung)
! Hartree calculation
case(0)
Ex = 0d0
! LDA functionals
case(1)
call lda_exchange_individual_energy(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),rho(:),Ex)
! GGA functionals
case(2)
call print_warning('!!! Individual energies NYI for GGAs !!!')
stop
! Hybrid functionals
case(4)
call print_warning('!!! Individual energies NYI for hybrids !!!')
stop
! Hartree-Fock calculation
case(666)
! call fock_exchange_individual_energy(nEns,wEns(:),nBas,P,FxHF,ExHF)
Ex = ExHF
end select
end subroutine exchange_individual_energy