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https://github.com/pfloos/quack
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72 lines
2.1 KiB
Fortran
72 lines
2.1 KiB
Fortran
subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
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ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
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! Compute the exchange individual energy
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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) :: rung
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integer,intent(in) :: DFA
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logical,intent(in) :: LDA_centered
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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) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(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,nspin)
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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) :: P(nBas,nBas,nspin,nEns)
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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) :: Cx_choice
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logical,intent(in) :: doNcentered
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! Output variables
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double precision,intent(out) :: LZx(nspin)
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double precision,intent(out) :: Ex(nspin,nEns)
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select case (rung)
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! Hartree calculation
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case(0)
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Ex = 0d0
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! LDA functionals
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case(1)
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call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
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rhow,rho,Cx_choice,doNcentered,LZx,Ex)
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! GGA functionals
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case(2)
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call gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
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! MGGA functionals
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case(3)
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call mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
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! Hybrid functionals
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case(4)
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call hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,P,rho,drho,LZx,Ex)
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end select
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end subroutine exchange_individual_energy
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