mirror of
https://github.com/pfloos/quack
synced 2024-06-20 12:12:15 +02:00
66 lines
1.3 KiB
Fortran
66 lines
1.3 KiB
Fortran
subroutine restricted_correlation_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
|
|
|
! Compute the correlation energy
|
|
|
|
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)
|
|
integer,intent(in) :: nGrid
|
|
double precision,intent(in) :: weight(nGrid)
|
|
double precision,intent(in) :: rho(nGrid)
|
|
double precision,intent(in) :: drho(ncart,nGrid)
|
|
|
|
! Local variables
|
|
|
|
double precision :: EcLDA
|
|
double precision :: EcGGA
|
|
double precision :: aC
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Ec
|
|
|
|
select case (rung)
|
|
|
|
! Hartree calculation
|
|
|
|
case(0)
|
|
|
|
Ec = 0d0
|
|
|
|
! LDA functionals
|
|
|
|
case(1)
|
|
|
|
call restricted_lda_correlation_energy(DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
|
|
|
|
! GGA functionals
|
|
|
|
case(2)
|
|
|
|
call print_warning('!!! restricted correlation energies NYI for GGAs !!!')
|
|
stop
|
|
|
|
|
|
case(4)
|
|
|
|
call print_warning('!!! restricted correlation energies NYI for Hybrids !!!')
|
|
stop
|
|
|
|
! Hartree-Fock calculation
|
|
|
|
case(666)
|
|
|
|
Ec = 0d0
|
|
|
|
end select
|
|
|
|
end subroutine restricted_correlation_energy
|