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https://github.com/pfloos/quack
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CCSD(T) coded up
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@ -3,7 +3,7 @@
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# MP2 MP3 MP2-F12
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T F F
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# CCD CCSD CCSD(T)
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T F F
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F T F
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# CIS TDHF ADC
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F F F
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# GF2 GF3
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@ -281,19 +281,19 @@ program MCQC
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if(doCCSD) then
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call cpu_time(start_CCSD)
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call CCSD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF,EcCCSD)
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call CCSD(doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF,EcCCSD)
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call cpu_time(end_CCSD)
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if(doCCSDT) then
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! if(doCCSDT) then
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call cpu_time(start_CCSDT)
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! call CCSDT(nBas,nEl,ERI_MO_basis,ENuc,ERHF,EcCCSD,eHF,cHF,EcCCSDT)
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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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! 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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end if
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! end if
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t_CCSD = end_CCSD - start_CCSD
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CCSD,' seconds'
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@ -1,199 +0,0 @@
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subroutine UHF(nEl,nBas,S,T,V,Hc,G,X,ENuc,EHF,c,e,P,F)
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! Perform unrestricted Hartree-Fock calculation
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implicit none
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! Input variables
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integer,intent(in) :: nEl(nspin),nBas
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas)
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double precision,intent(in) :: G(nBas,nBas,nBas,nBas),X(nBas,nBas)
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! Local variables
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logical :: random_guess,core_guess,DIIS
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integer,parameter :: maxSCF = 64
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double precision,parameter :: thresh = 1d-6
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integer :: nO,nSCF,nBasSq,n_diis,ispin,jspin
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double precision :: ET(spin),EV(nspin),EJ(nspin,nspin),EK(nspin,nspin),Conv(nspin),Gap(spin)
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double precision :: trace_matrix
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double precision,allocatable :: FPS_SPF(:,:,:),error_diis(:,:,:),F_diis(:,:,:)
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double precision,allocatable :: J(:,:,:),K(:,:,:),cp(:,:,:),cO(:,:,:)
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! Output variables
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double precision,intent(out) :: EHF,c(nBas,nBas,nspin),e(nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Unrestricted Hartree-Fock calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Useful quantities
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nBasSq = nBas*nBas
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! Number of occupied orbitals
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! Initialize DIIS variables
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DIIS = .false.
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n_diis = 5
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if(.not.DIIS) n_diis = 1
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! Type of guess
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random_guess = .false.
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core_guess = .true.
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! Memory allocation
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allocate(J(nBas,nBas,nspin),K(nBas,nBas,nspin), &
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cp(nBas,nBas,nspin),cO(nBas,nO,nspin),FPS_SPF(nBas,nBas,nspin), &
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error_diis(nBasSq,n_diis,nspin),F_diis(nBasSq,n_diis,spin))
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! Guess coefficients and eigenvalues
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if(random_guess) then
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call random_number(c)
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elseif(core_guess) then
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cp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
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call diagonalize_matrix(nBas,cp(:,:,ispin),e(:,:,ispin))
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c(:,:,ispin) = matmul(X,cp(:,:,ispin)
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endif
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! Occupied orbitals
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cO(1:nBas,1:nO,1:nspin) = c(1:nBas,1:nO,1:nspin)
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! Initialization
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Conv(:) = 1d0
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nSCF = 0
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F_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(*,*)'| UHF 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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'|','#','|','HF energy','|','Conv','|','HL Gap','|'
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write(*,*)'----------------------------------------------------'
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do while(maxval(Conv) > thresh .and. nSCF < maxSCF)
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! Increment
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nSCF = nSCF + 1
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! Density matrix
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P(:,:,ispin) = 2d0*matmul(cO(:,:,ispin),transpose(cO(:,:,ispin)))
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! Build Fock matrix
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call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),G,J(:,:,ispin))
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call exchange_matrix_AO_basis(nBas,P(:,:,ispin),G,K(:,:,ispin))
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F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin)
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! Check convergence
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FPS_SPF(:,:,ispin) = matmul(F(:,:,ispin),matmul(P(:,:,ispin),S)) &
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- matmul(matmul(S,P(:,:,ispin)),F(:,:,ispin))
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Conv(ispin) = maxval(abs(FPS_SPF(:,:,ispin)))
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! DIIS extrapolation
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call prepend(nBasSq,n_diis,error_diis(:,:,ispin),FPS_SPF(:,:,ispin))
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call prepend(nBasSq,n_diis,F_diis(:,:,ispin),F(:,:,ispin))
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call diis(nBasSq,min(n_diis,nSCF),error_diis(:,:,ispin),F_diis(:,:,ispin),F(:,:,ispin))
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! Diagonalize Fock matrix
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cp(:,:,ispin) = matmul(transpose(X),matmul(F(:,:,ispin),X))
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call diagonalize_matrix(nBas,cp(:,:,ispin),e(:,:,ispin))
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c(:,:,ispin) = matmul(X,cp(:,:,ispin))
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cO(1:nBas,1:nO,1:nspin) = c(1:nBas,1:nO,1:nspin)
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! Compute HF energy
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! EHF = 0.5d0*trace_matrix(nBas,matmul(P,Hc+F))
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! Compute HOMO-LUMO gap
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if(nBas > nO) then
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Gap(:) = e(nO+1,:) - e(nO,:)
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else
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Gap(:) = 0d0
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endif
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! Dump results
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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,'|',EHF+ENuc,'|',maxval(Conv),'|',minval(Gap),'|'
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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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! Compute HF energy
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EHF = 0d0
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do ispin=1,nspin
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ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:,ispin))
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EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:,ispin))
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EHF = EHF + ET(ispin) + EV(ispin)
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do jspin=1,nspin
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EJ(ispin,jspin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),J(:,:,jspin))
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EK(ispin,jspin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin,K(:,:,jspin)))
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EHF = EHF + EJ(ispin,jspin) + EK(ispin,jspin)
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enddo
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enddo
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! call print_UHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,EHF)
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end subroutine UHF
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