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https://github.com/pfloos/quack
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49 lines
1.0 KiB
Fortran
49 lines
1.0 KiB
Fortran
subroutine ADC(singlet_manifold,triplet_manifold,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,e,ERI)
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! ADC main routine
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: singlet_manifold,triplet_manifold
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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh
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integer,intent(in) :: max_diis
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integer,intent(in) :: nBas,nC,nO,nV,nR
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double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: ispin
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! Hello world
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write(*,*)
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write(*,*)'**********************'
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write(*,*)'| ADC(n) module |'
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write(*,*)'**********************'
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write(*,*)
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! ADC(2) calculation for singlet manifold
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if(singlet_manifold) then
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ispin = 1
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call ADC2(ispin,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,e,ERI)
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endif
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! ADC(2) calculation for triplet manifold
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if(triplet_manifold) then
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ispin = 2
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call ADC2(ispin,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,e,ERI)
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endif
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end subroutine ADC
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