2019-03-19 10:13:33 +01:00
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subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
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! CCSD module
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implicit none
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! Input variables
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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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logical,intent(in) :: doCCSDT
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integer,intent(in) :: nBas,nEl
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: eHF(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_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,allocatable :: seHF(:)
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double precision,allocatable :: sERI(:,:,:,:)
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double precision,allocatable :: dbERI(:,:,:,:)
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double precision,allocatable :: delta_OV(:,:)
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double precision,allocatable :: delta_OOVV(:,:,:,:)
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double precision,allocatable :: OOOO(:,:,:,:)
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double precision,allocatable :: OOOV(:,:,:,:)
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double precision,allocatable :: OVOO(:,:,:,:)
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double precision,allocatable :: VOOO(:,:,:,:)
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double precision,allocatable :: OOVV(:,:,:,:)
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double precision,allocatable :: OVVO(:,:,:,:)
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double precision,allocatable :: OVVV(:,:,:,:)
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double precision,allocatable :: VOVV(:,:,:,:)
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double precision,allocatable :: VVVO(:,:,:,:)
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double precision,allocatable :: VVVV(:,:,:,:)
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double precision,allocatable :: eO(:)
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double precision,allocatable :: eV(:)
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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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! Spatial to spin orbitals
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nBas2 = 2*nBas
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allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
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call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
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call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
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! Antysymmetrize ERIs
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allocate(dbERI(nBas2,nBas2,nBas2,nBas2))
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call antisymmetrize_ERI(2,nBas2,sERI,dbERI)
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deallocate(sERI)
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! Define occupied and virtual spaces
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2019-04-19 10:31:14 +02:00
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nO = 2*nEl
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2019-03-19 10:13:33 +01:00
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nV = nBas2 - nO
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! Form energy denominator
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allocate(eO(nO),eV(nV))
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allocate(delta_OV(nO,nV),delta_OOVV(nO,nO,nV,nV))
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eO(:) = seHF(1:nO)
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eV(:) = seHF(nO+1:nBas2)
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call form_delta_OV(nO,nV,eO,eV,delta_OV)
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call form_delta_OOVV(nO,nV,eO,eV,delta_OOVV)
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deallocate(seHF)
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! Create integral batches
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allocate(OOOO(nO,nO,nO,nO), &
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OOOV(nO,nO,nO,nV),OVOO(nO,nV,nO,nO),VOOO(nV,nO,nO,nO), &
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OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO), &
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OVVV(nO,nV,nV,nV),VOVV(nV,nO,nV,nV),VVVO(nV,nV,nV,nO), &
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VVVV(nV,nV,nV,nV))
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OOOO(:,:,:,:) = dbERI( 1:nO , 1:nO , 1:nO , 1:nO )
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OOOV(:,:,:,:) = dbERI( 1:nO , 1:nO , 1:nO ,nO+1:nBas2)
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OVOO(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas2, 1:nO , 1:nO )
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VOOO(:,:,:,:) = dbERI(nO+1:nBas2, 1:nO , 1:nO , 1:nO )
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OOVV(:,:,:,:) = dbERI( 1:nO , 1:nO ,nO+1:nBas2,nO+1:nBas2)
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OVVO(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas2,nO+1:nBas2, 1:nO )
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OVVV(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
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VOVV(:,:,:,:) = dbERI(nO+1:nBas2, 1:nO ,nO+1:nBas2,nO+1:nBas2)
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VVVO(:,:,:,:) = dbERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2, 1:nO )
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VVVV(:,:,:,:) = dbERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
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deallocate(dbERI)
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! MP2 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(:,:) = 0d0
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t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
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call form_tau(nO,nV,t1,t2,tau)
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EcMP2 = 0.5d0*dot_product(pack(OOVV,.true.),pack(tau,.true.))
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2019-04-24 15:33:04 +02:00
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write(*,'(1X,A20,1X,F10.6)') 'Ec(MP2) = ',EcMP2
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2019-03-19 10:13:33 +01:00
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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,eO,eV,OOVV,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,VOVV,OOOV,t1,gvv,goo)
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call form_abh(nO,nV,OOOO,OVOO,OOVV,VVVV,VOVV,OVVO,OVVV,t1,tau,aoooo,bvvvv,hovvo)
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! Compute residuals
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call form_r1(nO,nV,OVVO,OVVV,OOOV,hvv,hoo,hvo,t1,t2,tau,r1)
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call form_r2(nO,nV,OOVV,OVOO,OVVV,OVVO,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*dot_product(pack(OOVV,.true.),pack(tau,.true.))
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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+ENuc,'|',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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2019-04-24 15:33:04 +02:00
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write(*,*)
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write(*,*)'----------------------------------------------------'
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write(*,*)' CCSD energy '
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write(*,*)'----------------------------------------------------'
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write(*,'(1X,A20,1X,F15.10)')' E(CCSD) = ',ECCSD
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2019-05-04 17:13:50 +02:00
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write(*,'(1X,A20,1X,F10.6)')' Ec(CCSD) = ',EcCCSD
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2019-04-24 15:33:04 +02:00
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write(*,*)'----------------------------------------------------'
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write(*,*)
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2019-03-19 10:13:33 +01:00
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! Deallocate memory
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deallocate(hvv,hoo,hvo, &
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delta_OV,delta_OOVV, &
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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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call cpu_time(start_CCSDT)
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call CCSDT(nO,nV,eO,eV,OOVV,VVVO,VOOO,t1,t2,EcCCT)
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call cpu_time(end_CCSDT)
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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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2019-04-24 15:33:04 +02:00
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write(*,*)' CCSD(T) energy '
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2019-03-19 10:13:33 +01:00
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write(*,*)'----------------------------------------------------'
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write(*,'(1X,A20,1X,F15.10)')' E(CCSD(T)) = ',ECCSD + EcCCT
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2019-05-04 17:13:50 +02:00
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write(*,'(1X,A20,1X,F10.6)')' Ec(CCSD(T)) = ',EcCCSD + EcCCT
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2019-03-19 10:13:33 +01:00
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write(*,*)'----------------------------------------------------'
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write(*,*)
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end if
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end subroutine CCSD
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