mirror of
https://github.com/pfloos/quack
synced 2024-06-20 12:12:15 +02:00
45 lines
1.1 KiB
Fortran
45 lines
1.1 KiB
Fortran
subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec)
|
|
|
|
! Compute LDA correlation energy for individual states
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: LDA_centered
|
|
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) :: rho(nGrid,nspin)
|
|
|
|
! Output variables
|
|
|
|
double precision :: Ec(nsp)
|
|
|
|
! Select correlation functional
|
|
|
|
select case (DFA)
|
|
|
|
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
|
|
|
case ('VWN3')
|
|
|
|
call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
|
|
|
case ('VWN5')
|
|
|
|
call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
|
|
|
case default
|
|
|
|
call print_warning('!!! LDA correlation functional not available !!!')
|
|
stop
|
|
|
|
end select
|
|
|
|
end subroutine unrestricted_lda_correlation_individual_energy
|