mirror of https://github.com/pfloos/quack
237 lines
6.8 KiB
Fortran
237 lines
6.8 KiB
Fortran
subroutine BCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,eHF)
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! Brueckner 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) :: nBasin
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integer,intent(in) :: nCin
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integer,intent(in) :: nOin
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integer,intent(in) :: nVin
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integer,intent(in) :: nRin
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: eHF(nBasin)
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double precision,intent(in) :: ERI(nBasin,nBasin,nBasin,nBasin)
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! Local variables
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integer :: nBas
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integer :: nC
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integer :: nO
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integer :: nV
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integer :: nR
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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 :: OOOV(:,:,:,:)
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double precision,allocatable :: OOVV(:,:,:,:)
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double precision,allocatable :: OVOV(:,:,:,:)
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double precision,allocatable :: OVVV(:,:,:,:)
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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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integer :: n_diis,i,j,a,b
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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(*,*)'| BCCD calculation |'
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write(*,*)'**************************************'
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write(*,*)
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! Spatial to spin orbitals
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nBas = 2*nBasin
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nC = 2*nCin
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nO = 2*nOin
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nV = 2*nVin
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nR = 2*nRin
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allocate(seHF(nBas),sERI(nBas,nBas,nBas,nBas))
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call spatial_to_spin_MO_energy(nBasin,eHF,nBas,seHF)
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call spatial_to_spin_ERI(nBasin,ERI,nBas,sERI)
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! Antysymmetrize ERIs
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allocate(dbERI(nBas,nBas,nBas,nBas))
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call antisymmetrize_ERI(2,nBas,sERI,dbERI)
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deallocate(sERI)
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! Form energy denominator
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allocate(eO(nO-nC),eV(nV-nR))
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allocate(delta_OOVV(nO-nC,nO-nC,nV-nR,nV-nR))
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eO(:) = seHF(nC+1:nO)
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eV(:) = seHF(nO+1:nBas-nR)
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call form_delta_OOVV(nC,nO,nV,nR,eO,eV,delta_OOVV)
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deallocate(seHF)
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! Create integral batches
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allocate(OOOO(nO-nC,nO-nC,nO-nC,nO-nC),OOOV(nO-nC,nO-nC,nO-nC,nV-nR), &
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OOVV(nO-nC,nO-nC,nV-nR,nV-nR),OVOV(nO-nC,nV-nR,nO-nC,nV-nR), &
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OVVV(nO-nC,nV-nR,nV-nR,nV-nR),VVVV(nV-nR,nV-nR,nV-nR,nV-nR))
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OOOO(:,:,:,:) = dbERI(nC+1:nO ,nC+1:nO ,nC+1:nO ,nC+1:nO )
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OOOV(:,:,:,:) = dbERI(nC+1:nO ,nC+1:nO ,nC+1:nO ,nO+1:nBas-nR)
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OOVV(:,:,:,:) = dbERI(nC+1:nO ,nC+1:nO ,nO+1:nBas-nR,nO+1:nBas-nR)
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OVOV(:,:,:,:) = dbERI(nC+1:nO ,nO+1:nBas-nR,nC+1:nO ,nO+1:nBas-nR)
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OVVV(:,:,:,:) = dbERI(nC+1:nO ,nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR)
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VVVV(:,:,:,:) = dbERI(nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR)
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deallocate(dbERI)
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! MP2 guess amplitudes
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allocate(t2(nO-nC,nO-nC,nV-nR,nV-nR))
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t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
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call CCD_correlation_energy(nC,nO,nV,nR,OOVV,t2,EcMP2)
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EcMP4 = 0d0
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! Memory allocation for DIIS
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allocate(error_diis((nO-nR)**2*(nV-nR)**2,max_diis),t_diis((nO-nR)**2*(nV-nR)**2,max_diis))
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! Initialization
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allocate(r2(nO-nC,nO-nC,nV-nR,nV-nR),u(nO-nC,nO-nC,nV-nR,nV-nR),v(nO-nC,nO-nC,nV-nR,nV-nR))
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allocate(X1(nO-nC,nO-nC,nO-nC,nO-nC),X2(nV-nR,nV-nR),X3(nO-nC,nO-nC),X4(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(*,*)'| BCCD 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(BCCD)','|','Ec(BCCD)','|','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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! Form linear array
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call form_u(nC,nO,nV,nR,OOOO,VVVV,OVOV,t2,u)
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! Form interemediate arrays
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call form_X(nC,nO,nV,nR,OOVV,t2,X1,X2,X3,X4)
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! Form quadratic array
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call form_v(nC,nO,nV,nR,X1,X2,X3,X4,t2,v)
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! Compute residual
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r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + u(:,:,:,:) + v(:,:,:,:)
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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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call CCD_correlation_energy(nC,nO,nV,nR,OOVV,t2,EcCCD)
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if(nSCF == 1) call MP3_correlation_energy(nC,nO,nV,nR,OOVV,t2,v,delta_OOVV,EcMP3)
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! Dump results
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ECCD = ERHF + EcCCD
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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,-r2/delta_OOVV,t2)
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! Reset DIIS if required
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if(abs(rcond) < 1d-15) n_diis = 0
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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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! Moller-Plesset energies
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write(*,*)
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write(*,'(1X,A15,1X,F10.6)') 'Ec(MP2) = ',EcMP2
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write(*,'(1X,A15,1X,F10.6)') 'Ec(MP3) = ',EcMP3
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write(*,'(1X,A15,1X,F10.6)') 'Ec(MP4-SDQ) = ',EcMP4
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write(*,*)
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end subroutine BCCD
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