mirror of
https://github.com/pfloos/quack
synced 2024-06-21 12:42:15 +02:00
59 lines
1.4 KiB
Fortran
59 lines
1.4 KiB
Fortran
subroutine unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
|
|
|
|
! Select LDA correlation potential
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
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)
|
|
integer,intent(in) :: nBas
|
|
double precision,intent(in) :: AO(nBas,nGrid)
|
|
double precision,intent(in) :: rho(nGrid,nspin)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Fc(nBas,nBas,nspin)
|
|
|
|
! Select correlation functional
|
|
|
|
select case (DFA)
|
|
|
|
! Hartree-Fock
|
|
|
|
case ('HF')
|
|
|
|
Fc(:,:,:) = 0d0
|
|
|
|
! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
|
|
|
|
case ('UW38')
|
|
|
|
call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
|
|
|
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
|
|
|
case ('UVWN5')
|
|
|
|
call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
|
|
|
! Chachiyo's LDA correlation functional: Chachiyo, JCP 145 (2016) 021101
|
|
|
|
case ('UC16')
|
|
|
|
call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
|
|
|
case default
|
|
|
|
call print_warning('!!! LDA correlation functional not available !!!')
|
|
stop
|
|
|
|
end select
|
|
|
|
end subroutine unrestricted_lda_correlation_potential
|