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212 lines
5.7 KiB
Fortran
212 lines
5.7 KiB
Fortran
subroutine CCSD
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! CCSD module
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implicit none
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! Input variables (provided by IRP)
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integer :: maxscf
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double precision :: thresh
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logical :: doCCSDT
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integer :: nBas,nEl
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double precision :: ERHF
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! Local variables
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integer :: p,q,r,s
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double precision :: start_CCSDT,end_CCSDT,t_CCSDT
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integer :: nBas2
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integer :: nO
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integer :: nV
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integer :: nSCF
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double precision :: Conv
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double precision :: EcMP2
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double precision :: ECCSD,EcCCSD
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double precision :: EcCCT
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double precision :: get_two_e_integral,u_dot_v
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double precision,allocatable :: hvv(:,:)
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double precision,allocatable :: hoo(:,:)
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double precision,allocatable :: hvo(:,:)
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double precision,allocatable :: gvv(:,:)
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double precision,allocatable :: goo(:,:)
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double precision,allocatable :: aoooo(:,:,:,:)
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double precision,allocatable :: bvvvv(:,:,:,:)
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double precision,allocatable :: hovvo(:,:,:,:)
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double precision,allocatable :: r1(:,:)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: t1(:,:)
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double precision,allocatable :: t2(:,:,:,:)
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double precision,allocatable :: tau(:,:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'**************************************'
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write(*,*)'| CCSD calculation |'
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write(*,*)'**************************************'
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write(*,*)
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! IRP init
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provide cc_mode
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maxSCF=cc_n_it_max
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thresh=cc_thresh
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doCCSDT = trim(cc_mode)=='CCSD(T)'
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nBas=mo_num
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nEl=elec_num
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ERHF=hf_energy
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! Spatial to spin orbitals
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nBas2 = spin_mo_num
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! Define occupied and virtual spaces
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nO = spin_occ_num
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nV = spin_vir_num
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! Guess amplitudes
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allocate(t1(nO,nV),t2(nO,nO,nV,nV),tau(nO,nO,nV,nV))
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t1(:,:) = t1_guess(:,:)
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t2(:,:,:,:) = t2_guess(:,:,:,:)
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call form_tau(nO,nV,t1,t2,tau)
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EcMP2 = 0.5d0*u_dot_v(pack(OOVV,.true.),pack(tau,.true.),size(OOVV))
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write(*,'(1X,A10,1X,F10.6)') 'Ec(MP2) = ',EcMP2
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! Initialization
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allocate(hvv(nV,nV),hoo(nO,nO),hvo(nV,nO), &
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gvv(nV,nV),goo(nO,nO), &
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aoooo(nO,nO,nO,nO),bvvvv(nV,nV,nV,nV),hovvo(nO,nV,nV,nO), &
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r1(nO,nV),r2(nO,nO,nV,nV))
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Conv = 1d0
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nSCF = 0
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!------------------------------------------------------------------------
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! Main SCF loop
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!------------------------------------------------------------------------
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write(*,*)
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write(*,*)'----------------------------------------------------'
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write(*,*)'| CCSD calculation |'
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write(*,*)'----------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(CCSD)','|','Ec(CCSD)','|','Conv','|'
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write(*,*)'----------------------------------------------------'
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do while(Conv > thresh .and. nSCF < maxSCF)
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! Increment
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nSCF = nSCF + 1
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! Scuseria Eqs. (5), (6) and (7)
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call form_h(nO,nV,t1,tau,hvv,hoo,hvo)
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! Scuseria Eqs. (9), (10), (11), (12) and (13)
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call form_g(nO,nV,hvv,hoo,t1,gvv,goo)
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call form_abh(nO,nV,t1,tau,aoooo,bvvvv,hovvo)
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! Compute residuals
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call form_r1(nO,nV,hvv,hoo,hvo,t1,t2,tau,r1)
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call form_r2(nO,nV,gvv,goo,aoooo,bvvvv,hovvo,t1,t2,tau,r2)
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! Check convergence
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Conv = max(maxval(abs(r1(:,:))),maxval(abs(r2(:,:,:,:))))
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! Update
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t1(:,:) = t1(:,:) - r1(:,:) /delta_OV (:,:)
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t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
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call form_tau(nO,nV,t1,t2,tau)
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! Compute correlation energy
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EcCCSD = 0.5d0*u_dot_v(pack(OOVV,.true.),pack(tau,.true.),size(OOVV))
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! Dump results
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ECCSD = ERHF + EcCCSD
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',ECCSD,'|',EcCCSD,'|',Conv,'|'
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end do
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write(*,*)'----------------------------------------------------'
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!------------------------------------------------------------------------
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! End of SCF loop
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!------------------------------------------------------------------------
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! Did it actually converge?
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if(nSCF == maxSCF) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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end if
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! Deallocate memory
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deallocate(hvv,hoo,hvo, &
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gvv,goo, &
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aoooo,bvvvv,hovvo, &
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tau, &
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r1,r2)
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!------------------------------------------------------------------------
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! (T) correction
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!------------------------------------------------------------------------
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if(doCCSDT) then
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write(*,*) "Starting (T) calculation"
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! call cpu_time(start_CCSDT)V
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call CCSDT(nO,nV,t1,t2,EcCCT)
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! call cpu_time(end_CCSDT)
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call write_time(6)
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! t_CCSDT = end_CCSDT - start_CCSDT
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! write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for (T) = ',t_CCSDT,' seconds'
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write(*,*)
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write(*,*)
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write(*,*)'----------------------------------------------------'
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write(*,*)' CCSDT(T) energy '
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write(*,*)'----------------------------------------------------'
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write(*,'(1X,A20,1X,F15.10)')' E(CCSD(T)) = ',ECCSD + EcCCT
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write(*,'(1X,A20,1X,F10.6)') ' Ec(CCSD(T)) = ',EcCCSD + EcCCT
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write(*,*)'----------------------------------------------------'
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write(*,*)
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call save_energy(ECCSD + EcCCT)
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else
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call save_energy(ECCSD)
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end if
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end subroutine CCSD
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