2021-10-14 10:38:53 +02:00
|
|
|
subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho, &
|
|
|
|
doNcentered,kappa,Ec)
|
2019-03-13 11:07:31 +01:00
|
|
|
|
|
|
|
! Compute LDA correlation energy for individual states
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
include 'parameters.h'
|
|
|
|
|
|
|
|
! Input variables
|
|
|
|
|
2020-07-02 14:27:38 +02:00
|
|
|
logical,intent(in) :: LDA_centered
|
2021-10-25 12:20:25 +02:00
|
|
|
integer,intent(in) :: DFA
|
2019-03-13 11:07:31 +01:00
|
|
|
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)
|
2021-10-14 10:38:53 +02:00
|
|
|
logical,intent(in) :: doNcentered
|
|
|
|
double precision,intent(in) :: kappa
|
2019-03-13 11:07:31 +01:00
|
|
|
|
|
|
|
! Output variables
|
|
|
|
|
|
|
|
double precision :: Ec(nsp)
|
|
|
|
|
|
|
|
! Select correlation functional
|
|
|
|
|
|
|
|
select case (DFA)
|
|
|
|
|
2021-11-02 10:57:41 +01:00
|
|
|
case (1)
|
|
|
|
|
|
|
|
! call UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
|
|
|
|
|
|
|
|
case (2)
|
|
|
|
|
|
|
|
! call UPW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
|
|
|
|
|
2021-10-25 12:20:25 +02:00
|
|
|
case (3)
|
2021-02-25 10:55:08 +01:00
|
|
|
|
2021-10-14 10:38:53 +02:00
|
|
|
call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
|
2021-02-25 10:55:08 +01:00
|
|
|
|
2021-10-25 12:20:25 +02:00
|
|
|
case (4)
|
2019-03-13 11:07:31 +01:00
|
|
|
|
2021-10-14 10:38:53 +02:00
|
|
|
call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
|
2019-03-13 11:07:31 +01:00
|
|
|
|
|
|
|
case default
|
|
|
|
|
|
|
|
call print_warning('!!! LDA correlation functional not available !!!')
|
|
|
|
stop
|
|
|
|
|
|
|
|
end select
|
|
|
|
|
2020-07-02 14:27:38 +02:00
|
|
|
end subroutine unrestricted_lda_correlation_individual_energy
|