2020-03-21 22:50:43 +01:00
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subroutine rCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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2019-10-15 23:13:00 +02:00
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! Ring CCD 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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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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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,EcMP3,EcMP4
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double precision :: ECCD,EcCCD
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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 :: eO(:)
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double precision,allocatable :: eV(:)
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double precision,allocatable :: delta_OOVV(:,:,:,:)
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double precision,allocatable :: OOOO(:,:,:,:)
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double precision,allocatable :: OOVV(:,:,:,:)
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double precision,allocatable :: OVVO(:,:,:,:)
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double precision,allocatable :: VVVV(:,:,:,:)
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double precision,allocatable :: X1(:,:,:,:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: X3(:,:)
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double precision,allocatable :: X4(:,:,:,:)
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double precision,allocatable :: u(:,:,:,:)
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double precision,allocatable :: v(:,:,:,:)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'**************************************'
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2020-03-21 22:50:43 +01:00
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write(*,*)'| ring CCD calculation |'
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2019-10-15 23:13:00 +02:00
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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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nO = 2*nEl
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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_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_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),OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO),VVVV(nV,nV,nV,nV))
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OOOO(:,:,:,:) = dbERI( 1:nO , 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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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(t2(nO,nO,nV,nV))
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t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
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EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
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EcMP4 = 0d0
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! Initialization
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allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
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allocate(X1(nO,nO,nO,nO),X2(nV,nV),X3(nO,nO),X4(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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2020-03-21 22:50:43 +01:00
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write(*,*)'| ring CCD calculation |'
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2019-10-15 23:13:00 +02:00
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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(CCD)','|','Ec(CCD)','|','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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! Compute residual
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call form_ring_r(nO,nV,OVVO,OOVV,t2,r2)
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r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + r2(:,:,:,:)
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! Check convergence
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Conv = maxval(abs(r2(:,:,:,:)))
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! Update amplitudes
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t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
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! Compute correlation energy
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EcCCD = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
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if(nSCF == 1) EcMP3 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2 + v/delta_OOVV,.true.))
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! Dump results
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ECCD = ERHF + EcCCD
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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,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
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enddo
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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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endif
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write(*,*)
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2020-01-14 14:44:01 +01:00
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write(*,*)'----------------------------------------------------'
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2020-03-21 22:50:43 +01:00
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write(*,*)' ring CCD energy '
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2020-01-14 14:44:01 +01:00
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write(*,*)'----------------------------------------------------'
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2020-03-21 22:50:43 +01:00
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write(*,'(1X,A30,1X,F15.10)')' E(rCCD) = ',ECCD
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write(*,'(1X,A30,1X,F15.10)')' Ec(rCCD) = ',EcCCD
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2020-01-14 14:44:01 +01:00
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write(*,*)'----------------------------------------------------'
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2019-10-15 23:13:00 +02:00
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write(*,*)
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2020-03-21 22:50:43 +01:00
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end subroutine rCCD
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