mirror of
https://github.com/pfloos/quack
synced 2024-07-31 17:44:25 +02:00
57 lines
1.4 KiB
Fortran
57 lines
1.4 KiB
Fortran
|
subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||
|
|
||
|
! Compute the unrestricted version of the correlation energy for hybrid functionals
|
||
|
|
||
|
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)
|
||
|
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 (DFA)
|
||
|
|
||
|
case('HF')
|
||
|
|
||
|
Ec(:) = 0d0
|
||
|
|
||
|
case('LYP')
|
||
|
|
||
|
aC = 0.81d0
|
||
|
|
||
|
call unrestricted_lda_correlation_energy('VWN5 ',nEns,wEns,nGrid,weight,rho,EcLDA)
|
||
|
call unrestricted_gga_correlation_energy('LYP ',nEns,wEns,nGrid,weight,rho,drho,EcGGA)
|
||
|
|
||
|
Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:))
|
||
|
|
||
|
case('PBE')
|
||
|
|
||
|
call unrestricted_gga_correlation_energy('PBE ',nEns,wEns,nGrid,weight,rho,drho,EcGGA)
|
||
|
|
||
|
Ec(:) = EcGGA(:)
|
||
|
|
||
|
case default
|
||
|
|
||
|
call print_warning('!!! Hybrid correlation energy not available !!!')
|
||
|
stop
|
||
|
|
||
|
end select
|
||
|
|
||
|
end subroutine unrestricted_hybrid_correlation_energy
|