mirror of
https://github.com/pfloos/quack
synced 2024-07-27 13:17:38 +02:00
171 lines
4.9 KiB
Fortran
171 lines
4.9 KiB
Fortran
subroutine CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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! Coupled-cluster module
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implicit none
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include 'parameters.h'
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! Input variables
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logical :: doCCD
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logical :: dopCCD
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logical :: doDCD
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logical :: doCCSD
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logical :: doCCSDT
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logical :: do_drCCD
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logical :: do_rCCD
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logical :: do_crCCD
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logical :: do_lCCD
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EHF
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double precision,intent(in) :: epsHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: start_CC ,end_CC ,t_CC
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!------------------------------------------------------------------------
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! Perform CCD calculation
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!------------------------------------------------------------------------
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if(doCCD) then
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call cpu_time(start_CC)
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call CCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform DCD calculation
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!------------------------------------------------------------------------
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if(doDCD) then
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call cpu_time(start_CC)
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call DCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR, &
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ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for DCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform CCSD or CCSD(T) calculation
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!------------------------------------------------------------------------
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if(doCCSDT) doCCSD = .true.
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if(doCCSD) then
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call cpu_time(start_CC)
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call CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform direct ring CCD calculation
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!------------------------------------------------------------------------
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if(do_drCCD) then
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call cpu_time(start_CC)
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call drCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for direct ring CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform ring CCD calculation
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!------------------------------------------------------------------------
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if(do_rCCD) then
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call cpu_time(start_CC)
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call rCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for rCCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform crossed-ring CCD calculation
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!------------------------------------------------------------------------
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if(do_crCCD) then
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call cpu_time(start_CC)
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call crCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for crossed-ring CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform ladder CCD calculation
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!------------------------------------------------------------------------
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if(do_lCCD) then
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call cpu_time(start_CC)
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call lCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ladder CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform pair CCD calculation
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!------------------------------------------------------------------------
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if(dopCCD) then
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call cpu_time(start_CC)
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call pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pair CCD = ',t_CC,' seconds'
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write(*,*)
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end if
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end subroutine
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