mirror of https://github.com/pfloos/quack
46 lines
1.1 KiB
Fortran
46 lines
1.1 KiB
Fortran
subroutine CCSDT(nC,nO,nV,nR,eO,eV,OOVV,VVVO,VOOO,t1,t2,EcCCT)
|
|
|
|
! Compute the (T) correction of the CCSD(T) energy
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nC,nO,nV,nR
|
|
|
|
double precision,intent(in) :: eO(nO)
|
|
double precision,intent(in) :: eV(nV)
|
|
|
|
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
|
|
double precision,intent(in) :: VVVO(nV,nV,nV,nO)
|
|
double precision,intent(in) :: VOOO(nV,nO,nO,nO)
|
|
|
|
double precision,intent(in) :: t1(nO,nV)
|
|
double precision,intent(in) :: t2(nO,nO,nV,nV)
|
|
|
|
! Local variables
|
|
|
|
double precision,allocatable :: delta_OOOVVV(:,:,:,:,:,:)
|
|
double precision,allocatable :: ub(:,:,:,:,:,:)
|
|
double precision,allocatable :: ubb(:,:,:,:,:,:)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: EcCCT
|
|
|
|
! Memory allocation
|
|
|
|
allocate(delta_OOOVVV(nO,nO,nO,nV,nV,nV),ub(nO,nO,nO,nV,nV,nV),ubb(nO,nO,nO,nV,nV,nV))
|
|
|
|
! Form CCSD(T) quantities
|
|
|
|
call form_delta_OOOVVV(nC,nO,nV,nR,eO,eV,delta_OOOVVV)
|
|
|
|
call form_ub(nC,nO,nV,nR,OOVV,t1,ub)
|
|
|
|
call form_ubb(nC,nO,nV,nR,VVVO,VOOO,t2,ubb)
|
|
|
|
call form_T(nC,nO,nV,nR,delta_OOOVVV,ub,ubb,EcCCT)
|
|
|
|
end subroutine
|