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quack/src/eDFT/unrestricted_hybrid_correlation_individual_energy.f90

40 lines
1000 B
Fortran

subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
! Compute the hybrid correlation energy for individual states
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)
double precision,intent(in) :: rhow(nGrid)
double precision,intent(in) :: drhow(ncart,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(ncart,nGrid)
! Output variables
double precision :: Ec(nsp)
! Select correlation functional
select case (DFA)
case (1)
Ec(:) = 0d0
case default
call print_warning('!!! Hybrid correlation individual energy not available !!!')
stop
end select
end subroutine unrestricted_hybrid_correlation_individual_energy