mirror of https://github.com/pfloos/quack
GHF under progress
This commit is contained in:
parent
0b892dbe31
commit
e6e46c36a5
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@ -1,5 +1,5 @@
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# RHF UHF GHF ROHF
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T F F F
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F F T F
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# MP2* MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -0,0 +1,256 @@
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subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
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! Perform unrestricted 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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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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logical,intent(in) :: mix
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double precision,intent(in) :: level_shift
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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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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integer,intent(in) :: nO(nspin)
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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 :: conv
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double precision :: rcond(nspin)
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: dipole(ncart)
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double precision,allocatable :: Caa(:,:),Cab(:,:),Cba(:,:),Cbb(:,:)
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double precision,allocatable :: Jaa(:,:),Jab(:,:),Jba(:,:),Jbb(:,:)
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double precision,allocatable :: Kaa(:,:),Kab(:,:),Kba(:,:),Kbb(:,:)
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double precision,allocatable :: Faa(:,:),Fab(:,:),Fba(:,:),Fbb(:,:)
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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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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,external :: trace_matrix
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integer :: ispin
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! Output variables
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double precision,intent(out) :: EHF
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double precision,intent(out) :: e(nBas)
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double precision,intent(out) :: 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(*,*)'* Unrestricted Hartree-Fock calculation *'
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write(*,*)'************************************************'
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write(*,*)
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! Useful stuff
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nBasSq = nBas*nBas
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! Memory allocation
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allocate(Caa(nBas,nBas),Jab(F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
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K(nBas,nBas,nspin),err(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
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err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
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! Guess coefficients and demsity matrices
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do ispin=1,nspin
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call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
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P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
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end do
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! Initialization
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nSCF = 0
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conv = 1d0
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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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!------------------------------------------------------------------------
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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,A10,1X,A1,1X)') &
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'|','#','|','E(UHF)','|','Ex(UHF)','|','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 Coulomb repulsion
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do ispin=1,nspin
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call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
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end do
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! Compute exchange potential
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do ispin=1,nspin
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call exchange_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),K(:,:,ispin))
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end do
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! Build Fock operator
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do ispin=1,nspin
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F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin)
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end do
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! Check convergence
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do ispin=1,nspin
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err(:,:,ispin) = matmul(F(:,:,ispin),matmul(P(:,:,ispin),S(:,:))) - matmul(matmul(S(:,:),P(:,:,ispin)),F(:,:,ispin))
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end do
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if(nSCF > 1) conv = maxval(abs(err(:,:,:)))
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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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do ispin=1,nspin
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if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,ispin), &
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F_diis(:,1:n_diis,ispin),err(:,:,ispin),F(:,:,ispin))
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end do
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end if
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! Level-shifting
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if(level_shift > 0d0 .and. Conv > thresh) then
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do ispin=1,nspin
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call level_shifting(level_shift,nBas,nO(ispin),S,c(:,:,ispin),F(:,:,ispin))
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end do
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end if
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! Transform Fock matrix in orthogonal basis
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do ispin=1,nspin
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Fp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(F(:,:,ispin),X(:,:)))
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end do
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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cp(:,:,:) = Fp(:,:,:)
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do ispin=1,nspin
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call diagonalize_matrix(nBas,cp(:,:,ispin),e(:,ispin))
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end do
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! Back-transform eigenvectors in non-orthogonal basis
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do ispin=1,nspin
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c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
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end do
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! Mix guess for UHF solution in singlet states
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if(mix .and. nSCF == 1) call mix_guess(nBas,nO,c)
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! Compute density matrix
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do ispin=1,nspin
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P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
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end do
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!------------------------------------------------------------------------
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! Compute UHF energy
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!------------------------------------------------------------------------
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! Kinetic energy
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do ispin=1,nspin
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ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
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end do
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! Potential energy
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do ispin=1,nspin
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EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
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end do
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! Coulomb energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
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EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
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! Exchange energy
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do ispin=1,nspin
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Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
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end do
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! Total energy
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EHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
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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,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',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 final UHF energy
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call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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end subroutine
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@ -0,0 +1,234 @@
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subroutine GQuAcK(doGHF,dostab,doMP2,dophRPA,dophRPAx,doppRPA,doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
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nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
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maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
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spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
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implicit none
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include 'parameters.h'
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logical,intent(in) :: doGHF
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logical,intent(in) :: dostab
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logical,intent(in) :: doMP2
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logical,intent(in) :: dophRPA,dophRPAx,doppRPA
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logical,intent(in) :: doG0F2,doevGF2,doqsGF2
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logical,intent(in) :: doG0W0,doevGW,doqsGW
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integer,intent(in) :: nNuc,nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ZNuc(nNuc),rNuc(nNuc,ncart)
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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) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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integer,intent(in) :: maxSCF_HF,max_diis_HF
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double precision,intent(in) :: thresh_HF,level_shift,mix
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logical,intent(in) :: guess_type
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logical,intent(in) :: reg_MP
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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logical,intent(in) :: TDA
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integer,intent(in) :: maxSCF_GF,max_diis_GF
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double precision,intent(in) :: thresh_GF
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logical,intent(in) :: lin_GF,reg_GF
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double precision,intent(in) :: eta_GF
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integer,intent(in) :: maxSCF_GW,max_diis_GW
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double precision,intent(in) :: thresh_GW
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logical,intent(in) :: TDA_W,lin_GW,reg_GW
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double precision,intent(in) :: eta_GW
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logical,intent(in) :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
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logical,intent(in) :: doACFDT,exchange_kernel,doXBS
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! Local variables
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logical :: doMP,doRPA,doGF,doGW
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double precision :: start_HF ,end_HF ,t_HF
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double precision :: start_stab ,end_stab ,t_stab
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double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
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double precision :: start_MP ,end_MP ,t_MP
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double precision :: start_RPA ,end_RPA ,t_RPA
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double precision :: start_GF ,end_GF ,t_GF
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double precision :: start_GW ,end_GW ,t_GW
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double precision,allocatable :: cHF(:,:),epsHF(:),PHF(:,:)
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double precision :: EHF
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double precision,allocatable :: dipole_int_MO(:,:,:)
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double precision,allocatable :: ERI_MO(:,:,:,:)
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integer :: ixyz
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integer :: nBas2
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write(*,*)
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write(*,*) '*******************************'
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write(*,*) '* Generalized Branch of QuAcK *'
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write(*,*) '*******************************'
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write(*,*)
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!-------------------!
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! Memory allocation !
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!-------------------!
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nBas2 = 2*nBas
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allocate(cHF(nBas2,nBas2),epsHF(nBas2),PHF(nBas2,nBas2), &
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dipole_int_MO(nBas2,nBas2,ncart),ERI_MO(nBas2,nBas2,nBas2,nBas2))
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!---------------------!
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! Hartree-Fock module !
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!---------------------!
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if(doGHF) then
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call wall_time(start_HF)
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! call GHF(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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! nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UHF = ',t_HF,' seconds'
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write(*,*)
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end if
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!----------------------------------!
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! AO to MO integral transformation !
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!----------------------------------!
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call wall_time(start_AOtoMO)
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write(*,*)
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write(*,*) 'AO to MO transformation... Please be patient'
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write(*,*)
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! Read and transform dipole-related integrals
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dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
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do ixyz=1,ncart
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call AOtoMO_transform(nBas2,cHF,dipole_int_MO(:,:,ixyz))
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end do
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! 4-index transform
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call AOtoMO_integral_transform(1,1,1,1,nBas2,cHF,ERI_AO,ERI_MO)
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call wall_time(end_AOtoMO)
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t_AOtoMO = end_AOtoMO - start_AOtoMO
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for AO to MO transformation = ',t_AOtoMO,' seconds'
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write(*,*)
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!-----------------------------------!
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! Stability analysis of HF solution !
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!-----------------------------------!
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if(dostab) then
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call wall_time(start_stab)
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! call GHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO)
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call wall_time(end_stab)
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t_stab = end_stab - start_stab
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
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write(*,*)
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end if
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!-----------------------!
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! Moller-Plesset module !
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!-----------------------!
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doMP = doMP2
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if(doMP) then
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call wall_time(start_MP)
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! call GMP(doMP2,reg_MP,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
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call wall_time(end_MP)
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t_MP = end_MP - start_MP
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP = ',t_MP,' seconds'
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write(*,*)
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end if
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!-----------------------------------!
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! Random-phase approximation module !
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!-----------------------------------!
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|
||||
doRPA = dophRPA .or. dophRPAx .or. doppRPA
|
||||
|
||||
if(doRPA) then
|
||||
|
||||
call wall_time(start_RPA)
|
||||
! call GRPA(dophRPA,dophRPAx,doppRPA,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip, &
|
||||
! nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF,cHF,S)
|
||||
call wall_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!-------------------------!
|
||||
! Green's function module !
|
||||
!-------------------------!
|
||||
|
||||
doGF = doG0F2 .or. doevGF2 .or. doqsGF2
|
||||
|
||||
if(doGF) then
|
||||
|
||||
call wall_time(start_GF)
|
||||
! call GGF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, &
|
||||
! dophBSE,doppBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,lin_GF,eta_GF,reg_GF, &
|
||||
! nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
|
||||
! dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
call wall_time(end_GF)
|
||||
|
||||
t_GF = end_GF - start_GF
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!-----------!
|
||||
! GW module !
|
||||
!-----------!
|
||||
|
||||
doGW = doG0W0 .or. doevGW .or. doqsGW
|
||||
|
||||
if(doGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
! call GGW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, &
|
||||
! exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA, &
|
||||
! lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
|
||||
! ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
|
@ -190,14 +190,14 @@ program QuAcK
|
|||
!-------------------------!
|
||||
|
||||
if(doRQuAcK) &
|
||||
call RQuAcK(doRHF,doROHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
|
||||
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
||||
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
|
||||
call RQuAcK(doRHF,doROHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
|
||||
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
||||
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
|
||||
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
|
||||
|
||||
!---------------------------!
|
||||
|
|
@ -205,21 +205,27 @@ program QuAcK
|
|||
!---------------------------!
|
||||
|
||||
if(doUQuAcK) &
|
||||
call UQuAcK(doUHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
|
||||
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
||||
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
|
||||
call UQuAcK(doUHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
|
||||
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
||||
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
|
||||
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
|
||||
|
||||
!--------------------------!
|
||||
! Generalized QuAcK branch !
|
||||
!--------------------------!
|
||||
|
||||
! if(doGQuAcK) call GQuAcK()
|
||||
if(doGQuAcK) &
|
||||
call GQuAcK(doGHF,dostab,doMP2,dophRPA,dophRPAx,doppRPA,doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
|
||||
nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
|
||||
maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
|
||||
spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
|
||||
maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
|
||||
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
|
||||
|
||||
!--------------!
|
||||
! End of QuAcK !
|
||||
|
|
|
|||
|
|
@ -1,11 +1,11 @@
|
|||
subroutine RQuAcK(doRHF,doROHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,singlet,triplet,TDA, &
|
||||
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
||||
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
|
||||
subroutine RQuAcK(doRHF,doROHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,singlet,triplet,TDA, &
|
||||
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
||||
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
|
||||
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
|
||||
|
||||
! Restricted branch of QuAcK
|
||||
|
|
|
|||
|
|
@ -1,11 +1,11 @@
|
|||
subroutine UQuAcK(doUHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
|
||||
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
||||
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
|
||||
subroutine UQuAcK(doUHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,nS,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
|
||||
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
||||
TDA_W,lin_GW,reg_GW,eta_GW,maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
|
||||
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
|
||||
|
||||
implicit none
|
||||
|
|
|
|||
Loading…
Reference in New Issue