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https://github.com/pfloos/quack
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start cRHF
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parent
cea30b737c
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216
src/HF/cRHF.f90
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216
src/HF/cRHF.f90
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subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,ERHF,eHF,c,P)
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! Perform complex restricted Hartree-Fock calculation
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dotest
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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double precision,intent(in) :: thresh
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double precision,intent(in) :: level_shift
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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integer :: nSCF
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integer :: nBasSq
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integer :: n_diis
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double precision :: ET
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double precision :: EV
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double precision :: EJ
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double precision :: EK
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double precision :: dipole(ncart)
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double precision :: Conv
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double precision :: rcond
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double precision,external :: trace_matrix
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double precision,allocatable :: err(:,:)
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double precision,allocatable :: err_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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double precision,allocatable :: J(:,:)
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: F(:,:)
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double precision,allocatable :: Fp(:,:)
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complex,allocatable :: W(:,:)
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complex,
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! Output variables
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double precision,intent(out) :: ERHF
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double precision,intent(out) :: eHF(nBas)
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double precision,intent(inout):: c(nBas,nBas)
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double precision,intent(out) :: P(nBas,nBas)
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! Hello world
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write(*,*)
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write(*,*)'*************************************'
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write(*,*)'* Complex Restricted HF 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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! Memory allocation
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allocate(J(nBas,nBas),K(nBas,nBas),err(nBas,nBas),cp(nBas,nBas),F(nBas,nBas), &
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Fp(nBas,nBas),err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis), &
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W(nBas,nBas))
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! Read CAP integrals from file
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! call read_CAP_integrals()
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! Guess coefficients and density matrix
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call mo_guess(nBas,guess_type,S,Hc,X,c)
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Initialization
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n_diis = 0
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F_diis(:,:) = 0d0
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err_diis(:,:) = 0d0
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rcond = 0d0
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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(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(RHF)','|','EJ(RHF)','|','EK(RHF)','|','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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! Build Fock matrix
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call Hartree_matrix_AO_basis(nBas,P,ERI,J)
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call exchange_matrix_AO_basis(nBas,P,ERI,K)
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
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! Check convergence
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err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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if(nSCF > 1) Conv = maxval(abs(err))
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! Kinetic energy
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ET = trace_matrix(nBas,matmul(P,T))
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! Potential energy
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EV = trace_matrix(nBas,matmul(P,V))
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! Hartree energy
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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! Exchange energy
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EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
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! Total energy
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ERHF = ET + EV + EJ + EK
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! DIIS extrapolation
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if(max_diis > 1) then
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,err_diis,F_diis,err,F)
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end if
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! Level shift
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if(level_shift > 0d0 .and. Conv > thresh) call level_shifting(level_shift,nBas,nO,S,c,F)
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! Diagonalize Fock matrix
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Fp = matmul(transpose(X),matmul(F,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,eHF)
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c = matmul(X,cp)
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! Density matrix
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Dump results
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,E10.2,1X,A1,1X)') &
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'|',nSCF,'|',ERHF + ENuc,'|',EJ,'|',EK,'|',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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! Compute dipole moments
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_RHF(nBas,nO,eHF,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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! Testing zone
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if(dotest) then
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call dump_test_value('R','RHF energy',ERHF)
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call dump_test_value('R','RHF HOMO energy',eHF(nO))
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call dump_test_value('R','RHF LUMO energy',eHF(nO+1))
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call dump_test_value('R','RHF dipole moment',norm2(dipole))
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end if
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end subroutine
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