mirror of
https://github.com/pfloos/quack
synced 2024-11-13 01:23:59 +01:00
284 lines
7.7 KiB
Fortran
284 lines
7.7 KiB
Fortran
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subroutine DCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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! DCD 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
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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,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 :: nSCF
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double precision :: Conv
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double precision :: EcMP2,EcMP3,EcMP4
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double precision :: EDCD,EcDCD
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double precision,allocatable :: eO(:)
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double precision,allocatable :: eV(:)
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double precision,allocatable :: delta(:,:,:,:)
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double precision,allocatable :: OOOO(:,:,:,:)
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double precision,allocatable :: OOVV(:,:,:,:)
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double precision,allocatable :: OVOV(:,:,:,:)
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double precision,allocatable :: OVVO(:,:,:,:)
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double precision,allocatable :: VVVV(:,:,:,:)
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double precision,allocatable :: xO(:,:)
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double precision,allocatable :: xV(:,:)
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double precision,allocatable :: xOV(:,:,:,:)
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double precision,allocatable :: r(:,:,:,:)
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double precision,allocatable :: t(:,:,:,:)
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double precision,allocatable :: tt(:,:,:,:)
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integer :: n_diis
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integer :: i,j,k,l
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integer :: a,b,c,d
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double precision :: rcond
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: t_diis(:,:)
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! Hello world
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write(*,*)
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write(*,*)'**************************************'
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write(*,*)'| DCD calculation |'
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write(*,*)'**************************************'
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write(*,*)
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! Form energy denominator
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allocate(eO(nO-nC),eV(nV-nR))
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allocate(delta(nO-nC,nO-nC,nV-nR,nV-nR))
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eO(:) = eHF(nC+1:nO)
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eV(:) = eHF(nO+1:nBas-nR)
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call form_delta_OOVV(nC,nO,nV,nR,eO,eV,delta)
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! Create integral batches
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allocate(OOOO(nO-nC,nO-nC,nO-nC,nO-nC), &
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OOVV(nO-nC,nO-nC,nV-nR,nV-nR), &
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OVOV(nO-nC,nV-nR,nO-nC,nV-nR), &
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OVVO(nO-nC,nV-nR,nV-nR,nO-nC), &
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VVVV(nV-nR,nV-nR,nV-nR,nV-nR))
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OOOO(:,:,:,:) = ERI(nC+1:nO ,nC+1:nO ,nC+1:nO ,nC+1:nO )
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OOVV(:,:,:,:) = ERI(nC+1:nO ,nC+1:nO ,nO+1:nBas-nR,nO+1:nBas-nR)
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OVOV(:,:,:,:) = ERI(nC+1:nO ,nO+1:nBas-nR,nC+1:nO ,nO+1:nBas-nR)
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OVVO(:,:,:,:) = ERI(nC+1:nO ,nO+1:nBas-nR,nO+1:nBas-nR,nC+1:nO )
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VVVV(:,:,:,:) = ERI(nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR)
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! MP2 guess amplitudes
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allocate(t(nO-nC,nO-nC,nV-nR,nV-nR))
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t(:,:,:,:) = -OOVV(:,:,:,:)/delta(:,:,:,:)
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! Memory allocation for DIIS
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allocate(error_diis((nO-nR)**2*(nV-nR)**2,max_diis), &
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t_diis((nO-nR)**2*(nV-nR)**2,max_diis))
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! Initialization
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allocate(tt(nO-nC,nO-nC,nV-nR,nV-nR), &
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r(nO-nC,nO-nC,nV-nR,nV-nR), &
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xO(nO-nC,nO-nC),xV(nV-nR,nV-nR), &
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xOV(nO-nC,nO-nC,nV-nR,nV-nR))
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Conv = 1d0
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nSCF = 0
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n_diis = 0
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t_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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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(*,*)'| DCD 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(DCD)','|','Ec(DCD)','|','Conv','|'
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write(*,*)'----------------------------------------------------'
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do while(Conv > thresh .and. nSCF < maxSCF)
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! Compute correlation energy
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EcDCD = 0d0
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do i=1,nO-nC
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do j=1,nO-nC
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do a=1,nV-nR
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do b=1,nV-nR
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EcDCD = EcDCD + (2d0*OOVV(i,j,a,b) - OOVV(i,j,b,a))*t(i,j,a,b)
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enddo
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enddo
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enddo
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enddo
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! Dump results
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EDCD = ERHF + EcDCD
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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,'|',EDCD+ENuc,'|',EcDCD,'|',Conv,'|'
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! Increment
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nSCF = nSCF + 1
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! Form interemediate arrays
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do i=1,nO-nC
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do j=1,nO-nC
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do a=1,nV-nR
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do b=1,nV-nR
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tt(i,j,a,b) = 2d0*t(i,j,a,b) - t(i,j,b,a)
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enddo
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enddo
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enddo
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enddo
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xV(:,:) = 0d0
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do a=1,nV-nR
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do b=1,nV-nR
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do k=1,nO-nC
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do l=1,nO-nC
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do c=1,nV-nR
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xV(a,b) = xV(a,b) + tt(k,l,a,c)*OOVV(l,k,c,b)
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end do
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end do
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end do
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end do
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end do
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xO(:,:) = 0d0
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do i=1,nO-nC
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do j=1,nO-nC
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do k=1,nO-nC
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do c=1,nV-nR
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do d=1,nV-nR
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xO(i,j) = xO(i,j) + tt(i,k,c,d)*OOVV(k,j,d,c)
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end do
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end do
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end do
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end do
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end do
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xOV(:,:,:,:) = 0d0
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do i=1,nO-nC
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do j=1,nO-nC
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do a=1,nV-nR
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do b=1,nV-nR
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do k=1,nO-nC
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do c=1,nV-nR
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xOV(i,j,a,b) = xOV(i,j,a,b) + tt(i,k,a,c)*OOVV(k,j,c,b)
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end do
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end do
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end do
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end do
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end do
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end do
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! Compute residual
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r(:,:,:,:) = OOVV(:,:,:,:) + delta(:,:,:,:)*t(:,:,:,:)
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do i=1,nO-nC
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do j=1,nO-nC
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do a=1,nV-nR
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do b=1,nV-nR
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do c=1,nV-nR
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r(i,j,a,b) = r(i,j,a,b) - 0.5d0*xV(a,c)*t(i,j,c,b) &
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- 0.5d0*xV(b,c)*t(j,i,c,a)
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do d=1,nV-nR
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r(i,j,a,b) = r(i,j,a,b) + VVVV(a,b,c,d)*t(i,j,c,d)
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end do
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end do
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do k=1,nO-nC
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r(i,j,a,b) = r(i,j,a,b) - 0.5d0*xO(k,i)*t(k,j,a,b) &
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- 0.5d0*xO(k,j)*t(k,i,b,a)
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do l=1,nO-nC
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r(i,j,a,b) = r(i,j,a,b) + OOOO(i,j,k,l)*t(k,l,a,b)
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end do
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end do
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do k=1,nO-nC
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do c=1,nV-nR
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r(i,j,a,b) = r(i,j,a,b) + xOV(i,k,a,c)*tt(k,j,c,b) &
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- OVOV(k,a,i,c)*t(k,j,c,b) &
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- OVOV(k,b,i,c)*t(k,j,a,c) &
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- OVOV(k,b,j,c)*t(k,i,c,a) &
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- OVOV(k,a,j,c)*t(k,i,b,c) &
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+ tt(i,k,a,c)*OVVO(k,b,c,j) &
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+ tt(j,k,b,c)*OVVO(k,a,c,i)
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end do
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end do
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end do
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end do
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end do
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end do
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! Check convergence
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Conv = maxval(abs(r(:,:,:,:)))
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! Update amplitudes
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t(:,:,:,:) = t(:,:,:,:) - r(:,:,:,:)/delta(:,:,:,:)
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,(nO-nC)**2*(nV-nR)**2,(nO-nC)**2*(nV-nR)**2,n_diis,error_diis,t_diis,-r/delta,t)
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! Reset DIIS if required
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if(abs(rcond) < 1d-15) n_diis = 0
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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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end subroutine DCD
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