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QuAcK/src/eDFT/unrestricted_lda_correlation_potential.f90

57 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
integer,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 (1)
call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
case (2)
call UPW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
case (3)
call UVWN3_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
case (4)
call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
case (5)
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