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MRCC_Utils_new seems to work, but not sure
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23
plugins/MRCC_Utils_new/README.rst
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23
plugins/MRCC_Utils_new/README.rst
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===========
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MRCC Module
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===========
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
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* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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430
plugins/MRCC_Utils_new/davidson.irp.f
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plugins/MRCC_Utils_new/davidson.irp.f
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subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Davidson diagonalization.
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!
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! dets_in : bitmasks corresponding to determinants
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!
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! u_in : guess coefficients on the various states. Overwritten
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! on exit
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!
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! dim_in : leftmost dimension of u_in
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!
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! sze : Number of determinants
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!
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! N_st : Number of eigenstates
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!
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! iunit : Unit number for the I/O
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!
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! Initial guess vectors are not necessarily orthonormal
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END_DOC
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integer, intent(in) :: dim_in, sze, N_st, Nint, iunit, istate
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integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
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double precision, intent(inout) :: u_in(dim_in,N_st)
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double precision, intent(out) :: energies(N_st)
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double precision, allocatable :: H_jj(:)
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double precision :: diag_h_mat_elem
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integer :: i
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ASSERT (N_st > 0)
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ASSERT (sze > 0)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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PROVIDE mo_bielec_integrals_in_map
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allocate(H_jj(sze))
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(sze,H_jj,N_det_ref,dets_in,Nint,istate,delta_ii,idx_ref) &
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!$OMP PRIVATE(i)
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!$OMP DO SCHEDULE(guided)
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do i=1,sze
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H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(guided)
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do i=1,N_det_ref
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H_jj(idx_ref(i)) += delta_ii(i,istate)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
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deallocate (H_jj)
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end
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subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Davidson diagonalization with specific diagonal elements of the H matrix
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!
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! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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!
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! dets_in : bitmasks corresponding to determinants
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!
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! u_in : guess coefficients on the various states. Overwritten
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! on exit
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!
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! dim_in : leftmost dimension of u_in
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!
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! sze : Number of determinants
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!
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! N_st : Number of eigenstates
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!
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! iunit : Unit for the I/O
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!
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! Initial guess vectors are not necessarily orthonormal
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END_DOC
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integer, intent(in) :: dim_in, sze, N_st, Nint, istate
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integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
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double precision, intent(in) :: H_jj(sze)
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integer, intent(in) :: iunit
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double precision, intent(inout) :: u_in(dim_in,N_st)
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double precision, intent(out) :: energies(N_st)
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integer :: iter
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integer :: i,j,k,l,m
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logical :: converged
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double precision :: overlap(N_st,N_st)
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double precision :: u_dot_v, u_dot_u
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integer, allocatable :: kl_pairs(:,:)
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integer :: k_pairs, kl
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integer :: iter2
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double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
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double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
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double precision :: diag_h_mat_elem
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double precision :: residual_norm(N_st)
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character*(16384) :: write_buffer
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double precision :: to_print(2,N_st)
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double precision :: cpu, wall
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PROVIDE det_connections
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call write_time(iunit)
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call wall_time(wall)
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call cpu_time(cpu)
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write(iunit,'(A)') ''
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write(iunit,'(A)') 'Davidson Diagonalization'
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write(iunit,'(A)') '------------------------'
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write(iunit,'(A)') ''
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call write_int(iunit,N_st,'Number of states')
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call write_int(iunit,sze,'Number of determinants')
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write(iunit,'(A)') ''
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write_buffer = '===== '
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do i=1,N_st
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write_buffer = trim(write_buffer)//' ================ ================'
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enddo
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write(iunit,'(A)') trim(write_buffer)
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write_buffer = ' Iter'
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do i=1,N_st
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write_buffer = trim(write_buffer)//' Energy Residual'
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enddo
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write(iunit,'(A)') trim(write_buffer)
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write_buffer = '===== '
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do i=1,N_st
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write_buffer = trim(write_buffer)//' ================ ================'
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enddo
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write(iunit,'(A)') trim(write_buffer)
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allocate( &
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kl_pairs(2,N_st*(N_st+1)/2), &
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W(sze,N_st,davidson_sze_max), &
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U(sze,N_st,davidson_sze_max), &
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R(sze,N_st), &
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h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
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y(N_st,davidson_sze_max,N_st,davidson_sze_max), &
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lambda(N_st*davidson_sze_max))
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ASSERT (N_st > 0)
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ASSERT (sze > 0)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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! Initialization
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! ==============
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k_pairs=0
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do l=1,N_st
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do k=1,l
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k_pairs+=1
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kl_pairs(1,k_pairs) = k
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kl_pairs(2,k_pairs) = l
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enddo
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enddo
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs, &
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!$OMP Nint,dets_in,u_in) &
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!$OMP PRIVATE(k,l,kl,i)
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! Orthonormalize initial guess
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! ============================
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!$OMP DO
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do kl=1,k_pairs
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k = kl_pairs(1,kl)
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l = kl_pairs(2,kl)
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if (k/=l) then
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overlap(k,l) = u_dot_v(U_in(1,k),U_in(1,l),sze)
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overlap(l,k) = overlap(k,l)
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else
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overlap(k,k) = u_dot_u(U_in(1,k),sze)
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endif
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
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! Davidson iterations
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! ===================
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converged = .False.
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do while (.not.converged)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(k,i) SHARED(U,u_in,sze,N_st)
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do k=1,N_st
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!$OMP DO
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do i=1,sze
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U(i,k,1) = u_in(i,k)
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enddo
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!$OMP END DO
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enddo
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!$OMP END PARALLEL
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do iter=1,davidson_sze_max-1
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! Compute W_k = H |u_k>
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! ----------------------
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do k=1,N_st
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call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
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enddo
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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! -------------------------------------------
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do l=1,N_st
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do k=1,N_st
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do iter2=1,iter-1
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h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
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h(k,iter,l,iter2) = h(k,iter2,l,iter)
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enddo
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enddo
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do k=1,l
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h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
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h(l,iter,k,iter) = h(k,iter,l,iter)
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enddo
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enddo
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!DEBUG H MATRIX
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!do i=1,iter
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! print '(10(x,F16.10))', h(1,i,1,1:i)
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!enddo
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!print *, ''
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!END
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! Diagonalize h
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! -------------
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call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter)
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! Express eigenvectors of h in the determinant basis
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! --------------------------------------------------
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do k=1,N_st
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do i=1,sze
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U(i,k,iter+1) = 0.d0
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W(i,k,iter+1) = 0.d0
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do l=1,N_st
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do iter2=1,iter
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U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
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W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
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enddo
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enddo
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enddo
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enddo
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! Compute residual vector
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! -----------------------
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do k=1,N_st
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do i=1,sze
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R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
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enddo
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residual_norm(k) = u_dot_u(R(1,k),sze)
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to_print(1,k) = lambda(k) + nuclear_repulsion
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to_print(2,k) = residual_norm(k)
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enddo
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write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st)
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call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
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if (converged) then
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exit
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endif
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! Davidson step
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! -------------
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do k=1,N_st
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do i=1,sze
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U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k)
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enddo
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enddo
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! Gram-Schmidt
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! ------------
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double precision :: c
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do k=1,N_st
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do iter2=1,iter
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do l=1,N_st
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c = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
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do i=1,sze
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U(i,k,iter+1) -= c * U(i,l,iter2)
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enddo
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enddo
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enddo
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do l=1,k-1
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c = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
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do i=1,sze
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U(i,k,iter+1) -= c * U(i,l,iter+1)
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enddo
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enddo
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call normalize( U(1,k,iter+1), sze )
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enddo
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!DEBUG : CHECK OVERLAP
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!print *, '==='
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!do k=1,iter+1
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! do l=1,k
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! c = u_dot_v(U(1,1,k),U(1,1,l),sze)
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! print *, k,l, c
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! enddo
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!enddo
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!print *, '==='
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!pause
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!END DEBUG
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enddo
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if (.not.converged) then
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iter = davidson_sze_max-1
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endif
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! Re-contract to u_in
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! -----------
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do k=1,N_st
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energies(k) = lambda(k)
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do i=1,sze
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u_in(i,k) = 0.d0
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do iter2=1,iter
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do l=1,N_st
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u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
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enddo
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enddo
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enddo
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enddo
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enddo
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write_buffer = '===== '
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do i=1,N_st
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write_buffer = trim(write_buffer)//' ================ ================'
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enddo
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||||||
|
write(iunit,'(A)') trim(write_buffer)
|
||||||
|
write(iunit,'(A)') ''
|
||||||
|
call write_time(iunit)
|
||||||
|
|
||||||
|
deallocate ( &
|
||||||
|
kl_pairs, &
|
||||||
|
W, &
|
||||||
|
U, &
|
||||||
|
R, &
|
||||||
|
h, &
|
||||||
|
y, &
|
||||||
|
lambda &
|
||||||
|
)
|
||||||
|
abort_here = abort_all
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes v_0 = H|u_0>
|
||||||
|
!
|
||||||
|
! n : number of determinants
|
||||||
|
!
|
||||||
|
! H_jj : array of <j|H|j>
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: n,Nint,istate
|
||||||
|
double precision, intent(out) :: v_0(n)
|
||||||
|
double precision, intent(in) :: u_0(n)
|
||||||
|
double precision, intent(in) :: H_jj(n)
|
||||||
|
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||||
|
integer, allocatable :: idx(:)
|
||||||
|
double precision :: hij
|
||||||
|
double precision, allocatable :: vt(:)
|
||||||
|
integer :: i,j,k,l, jj,ii
|
||||||
|
integer :: i0, j0
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
ASSERT (n>0)
|
||||||
|
PROVIDE ref_bitmask_energy delta_ij
|
||||||
|
integer, parameter :: block_size = 157
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt) &
|
||||||
|
!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
|
||||||
|
!$OMP DO SCHEDULE(static)
|
||||||
|
do i=1,n
|
||||||
|
v_0(i) = H_jj(i) * u_0(i)
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
allocate(idx(0:n), vt(n))
|
||||||
|
Vt = 0.d0
|
||||||
|
!$OMP DO SCHEDULE(guided)
|
||||||
|
do i=1,n
|
||||||
|
idx(0) = i
|
||||||
|
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||||
|
do jj=1,idx(0)
|
||||||
|
j = idx(jj)
|
||||||
|
if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
|
||||||
|
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||||
|
hij = hij
|
||||||
|
vt (i) = vt (i) + hij*u_0(j)
|
||||||
|
vt (j) = vt (j) + hij*u_0(i)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
!$OMP DO SCHEDULE(guided)
|
||||||
|
do ii=1,n_det_ref
|
||||||
|
i = idx_ref(ii)
|
||||||
|
do jj = 1, n_det_non_ref
|
||||||
|
j = idx_non_ref(jj)
|
||||||
|
vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
|
||||||
|
vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP CRITICAL
|
||||||
|
do i=1,n
|
||||||
|
v_0(i) = v_0(i) + vt(i)
|
||||||
|
enddo
|
||||||
|
!$OMP END CRITICAL
|
||||||
|
deallocate(idx,vt)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
85
plugins/MRCC_Utils_new/mrcc_amplitudes.irp.f
Normal file
85
plugins/MRCC_Utils_new/mrcc_amplitudes.irp.f
Normal file
@ -0,0 +1,85 @@
|
|||||||
|
subroutine get_excitation_operators_for_one_ref(det_ref,i_state,ndetnonref,N_connect_ref,excitation_operators,amplitudes_phase_less,index_connected)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer(bit_kind), intent(in) :: det_ref(N_int,2)
|
||||||
|
integer, intent(in) :: i_state,ndetnonref
|
||||||
|
integer*2, intent(out) :: excitation_operators(5,ndetnonref)
|
||||||
|
integer, intent(out) :: index_connected(ndetnonref)
|
||||||
|
integer, intent(out) :: N_connect_ref
|
||||||
|
double precision, intent(out) :: amplitudes_phase_less(ndetnonref)
|
||||||
|
|
||||||
|
integer :: i,j,k,l,degree,h1,p1,h2,p2,s1,s2
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
double precision :: phase,hij
|
||||||
|
BEGIN_DOC
|
||||||
|
! This subroutine provides all the amplitudes and excitation operators
|
||||||
|
! that one needs to go from the reference to the non reference wave function
|
||||||
|
! you enter with det_ref that is a reference determinant
|
||||||
|
!
|
||||||
|
! N_connect_ref is the number of determinants belonging to psi_non_ref
|
||||||
|
! that are connected to det_ref.
|
||||||
|
!
|
||||||
|
! amplitudes_phase_less(i) = amplitude phase less t_{I->i} = <I|H|i> * lambda_mrcc(i) * phase(I->i)
|
||||||
|
!
|
||||||
|
! excitation_operators(:,i) represents the holes and particles that
|
||||||
|
! link the ith connected determinant to det_ref
|
||||||
|
! if ::
|
||||||
|
! excitation_operators(5,i) = 2 :: double excitation alpha
|
||||||
|
! excitation_operators(5,i) = -2 :: double excitation beta
|
||||||
|
!!! excitation_operators(1,i) :: hole 1
|
||||||
|
!!! excitation_operators(2,i) :: particle 1
|
||||||
|
!!! excitation_operators(3,i) :: hole 2
|
||||||
|
!!! excitation_operators(4,i) :: particle 2
|
||||||
|
! else if ::
|
||||||
|
! excitation_operators(5,i) = 1 :: single excitation alpha
|
||||||
|
!!! excitation_operators(1,i) :: hole 1
|
||||||
|
!!! excitation_operators(2,i) :: particle 1
|
||||||
|
! else if ::
|
||||||
|
! excitation_operators(5,i) = -1 :: single excitation beta
|
||||||
|
!!! excitation_operators(3,i) :: hole 1
|
||||||
|
!!! excitation_operators(4,i) :: particle 1
|
||||||
|
! else if ::
|
||||||
|
!!! excitation_operators(5,i) = 0 :: double excitation alpha/beta
|
||||||
|
!!! excitation_operators(1,i) :: hole 1 alpha
|
||||||
|
!!! excitation_operators(2,i) :: particle 1 alpha
|
||||||
|
!!! excitation_operators(3,i) :: hole 2 beta
|
||||||
|
!!! excitation_operators(4,i) :: particle 2 beta
|
||||||
|
END_DOC
|
||||||
|
N_connect_ref = 0
|
||||||
|
do i = 1, ndetnonref
|
||||||
|
call i_H_j_phase_out(det_ref,psi_non_ref(1,1,i),N_int,hij,phase,exc,degree)
|
||||||
|
! if(dabs(hij).le.mo_integrals_threshold)cycle
|
||||||
|
N_connect_ref +=1
|
||||||
|
index_connected(N_connect_ref) = i
|
||||||
|
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||||
|
amplitudes_phase_less(N_connect_ref) = hij * lambda_mrcc(i_state,i) !*phase
|
||||||
|
|
||||||
|
if(degree==2)then
|
||||||
|
excitation_operators(1,N_connect_ref) = h1
|
||||||
|
excitation_operators(2,N_connect_ref) = p1
|
||||||
|
excitation_operators(3,N_connect_ref) = h2
|
||||||
|
excitation_operators(4,N_connect_ref) = p2
|
||||||
|
if(s1==s2.and.s1==1)then ! double alpha
|
||||||
|
excitation_operators(5,N_connect_ref)= 2
|
||||||
|
elseif(s1==s2.and.s1==2)then ! double beta
|
||||||
|
excitation_operators(5,N_connect_ref)=-2
|
||||||
|
else
|
||||||
|
excitation_operators(5,N_connect_ref)= 0 ! double alpha/beta
|
||||||
|
endif
|
||||||
|
elseif(degree==1)then
|
||||||
|
if(s1==1)then ! mono alpha
|
||||||
|
excitation_operators(5,N_connect_ref)= 1
|
||||||
|
excitation_operators(1,N_connect_ref) = h1
|
||||||
|
excitation_operators(2,N_connect_ref) = p1
|
||||||
|
else ! mono beta
|
||||||
|
excitation_operators(5,N_connect_ref)=-1
|
||||||
|
excitation_operators(3,N_connect_ref) = h1
|
||||||
|
excitation_operators(4,N_connect_ref) = p1
|
||||||
|
endif
|
||||||
|
else
|
||||||
|
N_connect_ref-=1
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
129
plugins/MRCC_Utils_new/mrcc_dress.irp.f
Normal file
129
plugins/MRCC_Utils_new/mrcc_dress.irp.f
Normal file
@ -0,0 +1,129 @@
|
|||||||
|
subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: ndetref,nstates,ndetnonref
|
||||||
|
double precision, intent(inout) :: delta_ii_(ndetref,nstates),delta_ij_(ndetref,ndetnonref,nstates)
|
||||||
|
integer :: i,j,k,l
|
||||||
|
integer :: i_state
|
||||||
|
integer :: N_connect_ref
|
||||||
|
integer*2,allocatable :: excitation_operators(:,:)
|
||||||
|
double precision, allocatable :: amplitudes_phase_less(:)
|
||||||
|
double precision, allocatable :: coef_test(:)
|
||||||
|
integer(bit_kind), allocatable :: key_test(:,:)
|
||||||
|
integer, allocatable :: index_connected(:)
|
||||||
|
integer :: i_hole,i_particle,ispin,i_ok,connected_to_ref,index_wf
|
||||||
|
integer, allocatable :: idx_vector(:), degree_vector(:)
|
||||||
|
double precision :: phase_ij
|
||||||
|
double precision :: dij,phase_la
|
||||||
|
double precision :: hij,phase
|
||||||
|
integer :: exc(0:2,2,2),degree
|
||||||
|
logical :: is_in_wavefunction
|
||||||
|
allocate(excitation_operators(5,N_det_non_ref))
|
||||||
|
allocate(amplitudes_phase_less(N_det_non_ref))
|
||||||
|
allocate(key_test(N_int,2))
|
||||||
|
allocate(index_connected(N_det_non_ref))
|
||||||
|
allocate(idx_vector(0:N_det_non_ref))
|
||||||
|
allocate(degree_vector(N_det_non_ref))
|
||||||
|
i_state = 1
|
||||||
|
|
||||||
|
do i = 1, N_det_ref
|
||||||
|
call get_excitation_operators_for_one_ref(psi_ref(1,1,i),i_state,N_det_non_ref,N_connect_ref,excitation_operators,amplitudes_phase_less,index_connected)
|
||||||
|
print*,'N_connect_ref =',N_connect_ref
|
||||||
|
do l = 1, N_det_non_ref
|
||||||
|
double precision :: t_il,phase_il,hil
|
||||||
|
call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,l),N_int,hil,phase_il,exc,degree)
|
||||||
|
t_il = hil * lambda_mrcc(i_state,l)
|
||||||
|
! loop on the non ref determinants
|
||||||
|
do j = 1, N_connect_ref
|
||||||
|
! loop on the excitation operators linked to i
|
||||||
|
if(j==l)cycle
|
||||||
|
do k = 1, N_int
|
||||||
|
key_test(k,1) = psi_non_ref(k,1,l)
|
||||||
|
key_test(k,2) = psi_non_ref(k,2,l)
|
||||||
|
enddo
|
||||||
|
! we apply the excitation operator T_I->j
|
||||||
|
call apply_excitation_operator(key_test,excitation_operators(1,j),i_ok)
|
||||||
|
if(i_ok.ne.1)cycle
|
||||||
|
! we check if such determinant is already in the wave function
|
||||||
|
if(is_in_wavefunction(key_test,N_int,N_det))cycle
|
||||||
|
! we get the phase for psi_non_ref(l) -> T_I->j |psi_non_ref(l)>
|
||||||
|
call get_excitation(psi_non_ref(1,1,l),key_test,exc,degree,phase_la,N_int)
|
||||||
|
! we get the phase T_I->j
|
||||||
|
call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,index_connected(j)),N_int,hij,phase_ij,exc,degree)
|
||||||
|
! we compute the contribution to the coef of key_test
|
||||||
|
dij = t_il * hij * phase_la *phase_ij *lambda_mrcc(i_state,index_connected(j)) * 0.5d0
|
||||||
|
! we compute the interaction of such determinant with all the non_ref dets
|
||||||
|
call get_excitation_degree_vector(psi_non_ref,key_test,degree_vector,N_int,N_det_non_ref,idx_vector)
|
||||||
|
do k = 1, idx_vector(0)
|
||||||
|
call i_H_j_phase_out(key_test,psi_non_ref(1,1,idx_vector(k)),N_int,hij,phase,exc,degree)
|
||||||
|
delta_ij_(i,idx_vector(k),i_state) += hij * dij
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
if(dabs(psi_ref_coef(i,i_state)).le.5.d-5)cycle
|
||||||
|
! delta_ij_(i,l,i_state) = delta_ij_(i,l,i_state) * 0.5d0
|
||||||
|
delta_ii_(i,i_state) -= delta_ij_(i,l,i_state) * psi_non_ref_coef(l,i_state) / psi_ref_coef(i,i_state)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(excitation_operators)
|
||||||
|
deallocate(amplitudes_phase_less)
|
||||||
|
deallocate(key_test)
|
||||||
|
deallocate(idx_vector)
|
||||||
|
deallocate(degree_vector)
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine apply_excitation_operator(key_in,excitation_operator,i_ok)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer(bit_kind), intent(inout) :: key_in
|
||||||
|
integer, intent (out) :: i_ok
|
||||||
|
integer*2 :: excitation_operator(5)
|
||||||
|
integer :: i_particle,i_hole,ispin
|
||||||
|
! Do excitation
|
||||||
|
if(excitation_operator(5)==1)then ! mono alpha
|
||||||
|
i_hole = excitation_operator(1)
|
||||||
|
i_particle = excitation_operator(2)
|
||||||
|
ispin = 1
|
||||||
|
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||||||
|
else if (excitation_operator(5)==-1)then ! mono beta
|
||||||
|
i_hole = excitation_operator(3)
|
||||||
|
i_particle = excitation_operator(4)
|
||||||
|
ispin = 2
|
||||||
|
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||||||
|
else if (excitation_operator(5) == -2 )then ! double beta
|
||||||
|
i_hole = excitation_operator(1)
|
||||||
|
i_particle = excitation_operator(2)
|
||||||
|
ispin = 2
|
||||||
|
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||||||
|
if(i_ok.ne.1)return
|
||||||
|
i_hole = excitation_operator(3)
|
||||||
|
i_particle = excitation_operator(4)
|
||||||
|
ispin = 2
|
||||||
|
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||||||
|
|
||||||
|
else if (excitation_operator(5) == 2 )then ! double alpha
|
||||||
|
i_hole = excitation_operator(1)
|
||||||
|
i_particle = excitation_operator(2)
|
||||||
|
ispin = 1
|
||||||
|
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||||||
|
if(i_ok.ne.1)return
|
||||||
|
i_hole = excitation_operator(3)
|
||||||
|
i_particle = excitation_operator(4)
|
||||||
|
ispin = 1
|
||||||
|
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||||||
|
|
||||||
|
else if (excitation_operator(5) == 0 )then ! double alpha/alpha
|
||||||
|
i_hole = excitation_operator(1)
|
||||||
|
i_particle = excitation_operator(2)
|
||||||
|
ispin = 1
|
||||||
|
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||||||
|
if(i_ok.ne.1)return
|
||||||
|
i_hole = excitation_operator(3)
|
||||||
|
i_particle = excitation_operator(4)
|
||||||
|
ispin = 2
|
||||||
|
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||||||
|
endif
|
||||||
|
end
|
||||||
67
plugins/MRCC_Utils_new/mrcc_general.irp.f
Normal file
67
plugins/MRCC_Utils_new/mrcc_general.irp.f
Normal file
@ -0,0 +1,67 @@
|
|||||||
|
subroutine run_mrcc
|
||||||
|
implicit none
|
||||||
|
call set_generators_bitmasks_as_holes_and_particles
|
||||||
|
call mrcc_iterations
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine mrcc_iterations
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer :: i,j
|
||||||
|
|
||||||
|
double precision :: E_new, E_old, delta_e
|
||||||
|
integer :: iteration
|
||||||
|
E_new = 0.d0
|
||||||
|
delta_E = 1.d0
|
||||||
|
iteration = 0
|
||||||
|
do while (delta_E > 1.d-8)
|
||||||
|
iteration += 1
|
||||||
|
print *, '==========================='
|
||||||
|
print *, 'MRCC Iteration', iteration
|
||||||
|
print *, '==========================='
|
||||||
|
print *, ''
|
||||||
|
E_old = sum(ci_energy_dressed)
|
||||||
|
call write_double(6,ci_energy_dressed(1),"MRCC energy")
|
||||||
|
call diagonalize_ci_dressed
|
||||||
|
E_new = sum(ci_energy_dressed)
|
||||||
|
delta_E = dabs(E_new - E_old)
|
||||||
|
! stop
|
||||||
|
if (iteration > 200) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
|
||||||
|
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
|
||||||
|
call save_wavefunction
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine set_generators_bitmasks_as_holes_and_particles
|
||||||
|
implicit none
|
||||||
|
integer :: i,k
|
||||||
|
do k = 1, N_generators_bitmask
|
||||||
|
do i = 1, N_int
|
||||||
|
! Pure single part
|
||||||
|
generators_bitmask(i,1,1,k) = holes_operators(i,1) ! holes for pure single exc alpha
|
||||||
|
generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha
|
||||||
|
generators_bitmask(i,2,1,k) = holes_operators(i,2) ! holes for pure single exc beta
|
||||||
|
generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta
|
||||||
|
|
||||||
|
! Double excitation
|
||||||
|
generators_bitmask(i,1,3,k) = holes_operators(i,1) ! holes for first single exc alpha
|
||||||
|
generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha
|
||||||
|
generators_bitmask(i,2,3,k) = holes_operators(i,2) ! holes for first single exc beta
|
||||||
|
generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta
|
||||||
|
|
||||||
|
generators_bitmask(i,1,5,k) = holes_operators(i,1) ! holes for second single exc alpha
|
||||||
|
generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha
|
||||||
|
generators_bitmask(i,2,5,k) = holes_operators(i,2) ! holes for second single exc beta
|
||||||
|
generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
touch generators_bitmask
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
end
|
||||||
179
plugins/MRCC_Utils_new/mrcc_utils.irp.f
Normal file
179
plugins/MRCC_Utils_new/mrcc_utils.irp.f
Normal file
@ -0,0 +1,179 @@
|
|||||||
|
BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||||
|
END_DOC
|
||||||
|
integer :: i,k
|
||||||
|
double precision :: ihpsi(N_states), hii
|
||||||
|
integer :: i_ok
|
||||||
|
i_ok = 0
|
||||||
|
|
||||||
|
do i=1,N_det_non_ref
|
||||||
|
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
|
||||||
|
size(psi_ref_coef,1), n_states, ihpsi)
|
||||||
|
call i_h_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
|
||||||
|
do k=1,N_states
|
||||||
|
lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
|
||||||
|
if (dabs(ihpsi(k)).le.1.d-3) then
|
||||||
|
i_ok +=1
|
||||||
|
lambda_mrcc(k,i) = lambda_pert(k,i)
|
||||||
|
else
|
||||||
|
lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi(k)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*,'N_det_non_ref = ',N_det_non_ref
|
||||||
|
print*,'Number of Perturbatively treated determinants = ',i_ok
|
||||||
|
print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
!BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ]
|
||||||
|
!implicit none
|
||||||
|
!BEGIN_DOC
|
||||||
|
!! Dressing matrix in SD basis
|
||||||
|
!END_DOC
|
||||||
|
!delta_ij_non_ref = 0.d0
|
||||||
|
!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref)
|
||||||
|
!END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Dressing matrix in N_det basis
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,m
|
||||||
|
delta_ij = 0.d0
|
||||||
|
delta_ii = 0.d0
|
||||||
|
call mrcc_dress(N_det_ref,N_det_non_ref,N_states,delta_ij,delta_ii)
|
||||||
|
write(33,*)delta_ij
|
||||||
|
write(34,*)delta_ii
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Dressed H with Delta_ij
|
||||||
|
END_DOC
|
||||||
|
integer :: i, j,istate,ii,jj
|
||||||
|
do istate = 1,N_states
|
||||||
|
do j=1,N_det
|
||||||
|
do i=1,N_det
|
||||||
|
h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do ii = 1, N_det_ref
|
||||||
|
i =idx_ref(ii)
|
||||||
|
h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
|
||||||
|
do jj = 1, N_det_non_ref
|
||||||
|
j =idx_non_ref(jj)
|
||||||
|
h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
|
||||||
|
h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Eigenvectors/values of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
|
||||||
|
do j=1,N_states_diag
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
if (diag_algorithm == "Davidson") then
|
||||||
|
|
||||||
|
integer :: istate
|
||||||
|
istate = 1
|
||||||
|
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
|
||||||
|
size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
|
||||||
|
|
||||||
|
else if (diag_algorithm == "Lapack") then
|
||||||
|
|
||||||
|
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
|
||||||
|
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
|
||||||
|
allocate (eigenvalues(N_det))
|
||||||
|
call lapack_diag(eigenvalues,eigenvectors, &
|
||||||
|
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
|
||||||
|
CI_electronic_energy_dressed(:) = 0.d0
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
|
||||||
|
enddo
|
||||||
|
integer :: i_state
|
||||||
|
double precision :: s2
|
||||||
|
i_state = 0
|
||||||
|
if (s2_eig) then
|
||||||
|
do j=1,N_det
|
||||||
|
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||||
|
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||||
|
i_state += 1
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
|
||||||
|
enddo
|
||||||
|
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
|
||||||
|
CI_eigenvectors_s2_dressed(i_state) = s2
|
||||||
|
endif
|
||||||
|
if (i_state.ge.N_states_diag) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
else
|
||||||
|
do j=1,N_states_diag
|
||||||
|
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||||
|
i_state += 1
|
||||||
|
do i=1,N_det
|
||||||
|
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
|
||||||
|
enddo
|
||||||
|
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
|
||||||
|
CI_eigenvectors_s2_dressed(i_state) = s2
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
deallocate(eigenvectors,eigenvalues)
|
||||||
|
endif
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! N_states lowest eigenvalues of the dressed CI matrix
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: j
|
||||||
|
character*(8) :: st
|
||||||
|
call write_time(output_determinants)
|
||||||
|
do j=1,N_states_diag
|
||||||
|
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
subroutine diagonalize_CI_dressed
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Replace the coefficients of the CI states by the coefficients of the
|
||||||
|
! eigenstates of the CI matrix
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,N_states_diag
|
||||||
|
do i=1,N_det
|
||||||
|
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
SOFT_TOUCH psi_coef
|
||||||
|
|
||||||
|
end
|
||||||
BIN
plugins/MRCC_Utils_new/tree_dependency.png
Normal file
BIN
plugins/MRCC_Utils_new/tree_dependency.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 106 KiB |
@ -12,7 +12,7 @@ BEGIN_PROVIDER [ integer, davidson_sze_max ]
|
|||||||
! Max number of Davidson sizes
|
! Max number of Davidson sizes
|
||||||
END_DOC
|
END_DOC
|
||||||
ASSERT (davidson_sze_max <= davidson_iter_max)
|
ASSERT (davidson_sze_max <= davidson_iter_max)
|
||||||
davidson_sze_max = 8*N_states_diag
|
davidson_sze_max = min(8,2*N_states_diag)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
|
subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
|
||||||
@ -376,7 +376,7 @@ end
|
|||||||
! Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
! Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||||
END_DOC
|
END_DOC
|
||||||
davidson_criterion = 'residual'
|
davidson_criterion = 'residual'
|
||||||
davidson_threshold = 1.d-9
|
davidson_threshold = 1.d-15
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
|
subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
|
||||||
|
|||||||
@ -1096,13 +1096,9 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) &
|
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) &
|
||||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0)
|
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0)
|
||||||
!$OMP DO SCHEDULE(static)
|
|
||||||
do i=1,n
|
|
||||||
v_0(i) = H_jj(i) * u_0(i)
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
allocate(idx(0:n), vt(n))
|
allocate(idx(0:n), vt(n))
|
||||||
Vt = 0.d0
|
Vt = 0.d0
|
||||||
|
v_0 = 0.d0
|
||||||
!$OMP DO SCHEDULE(guided)
|
!$OMP DO SCHEDULE(guided)
|
||||||
do i=1,n
|
do i=1,n
|
||||||
idx(0) = i
|
idx(0) = i
|
||||||
@ -1119,11 +1115,14 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP CRITICAL
|
!$OMP CRITICAL
|
||||||
do i=1,n
|
do i=1,n
|
||||||
v_0(i) = v_0(i) + vt(i)
|
v_0(i) = v_0(i) + vt(i)
|
||||||
enddo
|
enddo
|
||||||
!$OMP END CRITICAL
|
!$OMP END CRITICAL
|
||||||
deallocate(idx,vt)
|
deallocate(idx,vt)
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
do i=1,n
|
||||||
|
v_0(i) += H_jj(i) * u_0(i)
|
||||||
|
enddo
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user