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https://github.com/pfloos/quack
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47 lines
1.4 KiB
Fortran
47 lines
1.4 KiB
Fortran
subroutine hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow, &
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P,rho,drho,LZx,Ex)
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! Compute the hybrid exchange energy for individual states
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid,nspin)
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double precision,intent(in) :: drhow(ncart,nGrid,nspin)
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double precision,intent(in) :: rho(nGrid,nspin,nEns)
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double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns)
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integer,intent(in) :: nBas
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Pw(nBas,nBas)
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double precision,intent(in) :: P(nBas,nBas,nEns)
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! Output variables
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double precision :: LZx(nspin)
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double precision :: Ex(nspin,nEns)
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! Select correlation functional
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select case (DFA)
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case (1)
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call fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
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case default
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call print_warning('!!! Hybrid exchange individual energy not available !!!')
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stop
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end select
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end subroutine hybrid_exchange_individual_energy
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