mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-07 14:43:41 +01:00
29 lines
597 B
Fortran
29 lines
597 B
Fortran
subroutine CCSDT(EcCCT)
|
|
|
|
! Compute the (T) correction of the CCSD(T) energy
|
|
|
|
implicit none
|
|
|
|
! Local variables
|
|
|
|
double precision,allocatable :: ub(:,:,:,:,:,:)
|
|
double precision,allocatable :: ubb(:,:,:,:,:,:)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: EcCCT
|
|
|
|
! Memory allocation
|
|
|
|
allocate(ub(spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num),ubb(spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num))
|
|
|
|
! Form CCSD(T) quantities
|
|
|
|
call form_ub(ub)
|
|
|
|
call form_ubb(ubb)
|
|
|
|
call form_T(ub,ubb,EcCCT)
|
|
|
|
end subroutine CCSDT
|