2021-11-29 23:32:49 +01:00
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subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,Ex)
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2021-11-08 09:55:39 +01:00
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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)
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double precision,intent(in) :: drhow(ncart,nGrid)
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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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! Output variables
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double precision :: Ex
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! Select correlation functional
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select case (DFA)
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case (1)
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2021-11-29 23:32:49 +01:00
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call unrestricted_fock_exchange_individual_energy(nBas,Pw,ERI,Ex)
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2021-11-08 09:55:39 +01:00
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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 unrestricted_hybrid_exchange_individual_energy
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