mirror of
https://github.com/pfloos/quack
synced 2024-11-13 09:34:04 +01:00
70 lines
1.5 KiB
Fortran
70 lines
1.5 KiB
Fortran
|
subroutine correlation_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
|
||
|
|
|
||
|
|
! Compute the correlation 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,nspin)
|
||
|
|
double precision,intent(in) :: drhow(ncart,nGrid,nspin)
|
||
|
|
double precision,intent(in) :: rho(nGrid,nspin)
|
||
|
|
double precision,intent(in) :: drho(ncart,nGrid,nspin)
|
||
|
|
|
||
|
|
! Local variables
|
||
|
|
|
||
|
|
double precision :: EcLDA(nsp)
|
||
|
|
double precision :: EcGGA(nsp)
|
||
|
|
double precision :: aC
|
||
|
|
|
||
|
|
! Output variables
|
||
|
|
|
||
|
|
double precision,intent(out) :: Ec(nsp)
|
||
|
|
|
||
|
|
select case (rung)
|
||
|
|
|
||
|
|
! Hartree calculation
|
||
|
|
|
||
|
|
case(0)
|
||
|
|
|
||
|
|
Ec(:) = 0d0
|
||
|
|
|
||
|
|
! LDA functionals
|
||
|
|
|
||
|
|
case(1)
|
||
|
|
|
||
|
|
call lda_correlation_individual_energy(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),rho(:,:),Ec(:))
|
||
|
|
|
||
|
|
! 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
|
||
|
|
|
||
|
|
aC = 0.81d0
|
||
|
|
|
||
|
|
! Hartree-Fock calculation
|
||
|
|
|
||
|
|
case(666)
|
||
|
|
|
||
|
|
Ec(:) = 0d0
|
||
|
|
|
||
|
|
end select
|
||
|
|
|
||
|
|
end subroutine correlation_individual_energy
|