2020-03-26 16:57:46 +01:00
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subroutine CCSDT(nC,nO,nV,nR,eO,eV,OOVV,VVVO,VOOO,t1,t2,EcCCT)
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2019-03-19 10:13:33 +01:00
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! Compute the (T) correction of the CCSD(T) energy
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implicit none
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! Input variables
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2020-03-26 16:57:46 +01:00
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integer,intent(in) :: nC,nO,nV,nR
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2019-03-19 10:13:33 +01:00
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double precision,intent(in) :: eO(nO)
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double precision,intent(in) :: eV(nV)
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double precision,intent(in) :: OOVV(nO,nO,nV,nV)
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double precision,intent(in) :: VVVO(nV,nV,nV,nO)
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double precision,intent(in) :: VOOO(nV,nO,nO,nO)
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double precision,intent(in) :: t1(nO,nV)
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double precision,intent(in) :: t2(nO,nO,nV,nV)
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! Local variables
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double precision,allocatable :: delta_OOOVVV(:,:,:,:,:,:)
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double precision,allocatable :: ub(:,:,:,:,:,:)
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double precision,allocatable :: ubb(:,:,:,:,:,:)
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! Output variables
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double precision,intent(out) :: EcCCT
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! Memory allocation
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allocate(delta_OOOVVV(nO,nO,nO,nV,nV,nV),ub(nO,nO,nO,nV,nV,nV),ubb(nO,nO,nO,nV,nV,nV))
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! Form CCSD(T) quantities
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2020-03-26 16:57:46 +01:00
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call form_delta_OOOVVV(nC,nO,nV,nR,eO,eV,delta_OOOVVV)
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2019-03-19 10:13:33 +01:00
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2020-03-26 16:57:46 +01:00
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call form_ub(nC,nO,nV,nR,OOVV,t1,ub)
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2019-03-19 10:13:33 +01:00
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2020-03-26 16:57:46 +01:00
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call form_ubb(nC,nO,nV,nR,VVVO,VOOO,t2,ubb)
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2019-03-19 10:13:33 +01:00
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2020-03-26 16:57:46 +01:00
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call form_T(nC,nO,nV,nR,delta_OOOVVV,ub,ubb,EcCCT)
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2019-03-19 10:13:33 +01:00
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end subroutine CCSDT
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