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added lccsd
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@ -5,3 +5,11 @@ interface: ezfio
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size: (determinants.n_states)
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[lcc_energy]
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type: double precision
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doc: lccsd energy
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interface: ezfio
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size: (determinants.n_states)
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@ -1,3 +1,4 @@
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selectors_full
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single_ref_method
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davidson_undressed
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dav_general_mat
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95
src/cisd/lccsd.irp.f
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95
src/cisd/lccsd.irp.f
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@ -0,0 +1,95 @@
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program lccsd
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implicit none
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BEGIN_DOC
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! Linerarized CCSD
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!
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! This program takes a reference Slater determinant of ROHF-like occupancy,
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!
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! and performs all single and double excitations on top of it, disregarding
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! spatial symmetry and compute the "n_states" lowest eigenstates of that CI
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! matrix (see :option:`determinants n_states`).
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!
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! This program can be useful in many cases:
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!
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! * **Ground state calculation**: if even after a :c:func:`cis` calculation, natural
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! orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf
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! solution,
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! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
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! orbitals as a guess for the :c:func:`scf`.
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!
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!
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!
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! * **Excited states calculations**: the lowest excited states are much likely to
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! be dominanted by single- or double-excitations.
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! Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within
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! the CISD space
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! in the |EZFIO| directory, which can afterward be used as guess wave functions
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! for a further multi-state fci calculation if you specify "read_wf" = True
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! before running the fci executable (see :option:`determinants read_wf`).
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! Also, if you specify "s2_eig" = True, the cisd will only retain states
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! having the good value :math:`S^2` value
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! (see :option:`determinants expected_s2` and :option:`determinants s2_eig`).
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! If "s2_eig" = False, it will take the lowest n_states, whatever
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! multiplicity they are.
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!
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!
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!
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! Note: if you would like to discard some orbitals, use
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! :ref:`qp_set_mo_class` to specify:
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!
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! * "core" orbitals which will be always doubly occupied
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!
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! * "act" orbitals where an electron can be either excited from or to
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!
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! * "del" orbitals which will be never occupied
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!
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END_DOC
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PROVIDE N_states
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read_wf = .False.
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TOUCH read_wf
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call run
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end
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subroutine run
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implicit none
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if(pseudo_sym)then
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call H_apply_cisd_sym
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else
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call H_apply_cisd
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endif
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call get_lccsd_2
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end
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subroutine get_lccsd_2
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implicit none
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integer :: i,k
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double precision :: cisdq(N_states), delta_e
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double precision,external :: diag_h_mat_elem
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psi_coef = lccsd_coef
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SOFT_TOUCH psi_coef
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call save_wavefunction_truncated(save_threshold)
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call ezfio_set_cisd_lcc_energy(lccsd_energies)
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print *, 'N_det = ', N_det
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print*,''
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print*,'******************************'
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print *, 'LCCSD Energies'
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do i = 1,N_states
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print *, i, lccsd_energies(i)
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enddo
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if (N_states > 1) then
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print*,'******************************'
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print*,'Excitation energies (au) (LCCSD)'
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do i = 2, N_states
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print*, i ,lccsd_energies(i) - lccsd_energies(1)
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enddo
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print*,''
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print*,'******************************'
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print*,'Excitation energies (eV) (LCCSD)'
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do i = 2, N_states
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print*, i ,(lccsd_energies(i) - lccsd_energies(1)) * ha_to_ev
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enddo
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endif
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end
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44
src/cisd/lccsd_prov.irp.f
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44
src/cisd/lccsd_prov.irp.f
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@ -0,0 +1,44 @@
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BEGIN_PROVIDER [ double precision, lccsd_coef, (N_det, N_states)]
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&BEGIN_PROVIDER [ double precision, lccsd_energies, (N_states)]
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implicit none
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double precision, allocatable :: Dress_jj(:), H_jj(:), u_in(:,:)
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double precision :: ebefore, eafter, ecorr, thresh
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integer :: i,it
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logical :: converged
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external H_u_0_nstates_openmp
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allocate(Dress_jj(N_det),H_jj(N_det),u_in(N_det,N_states_diag))
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thresh = 1.d-6
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converged = .False.
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Dress_jj = 0.d0
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u_in = 0.d0
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it = 0
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! initial guess
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do i = 1, N_states_diag
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u_in(i,i) = 1.d0
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enddo
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do i = 1,N_det
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call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,H_jj(i))
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enddo
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ebefore = H_jj(1)
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do while (.not.converged)
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it += 1
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print*,'N_det = ',N_det
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call davidson_general_ext_rout_diag_dressed(u_in,H_jj,Dress_jj,lccsd_energies,&
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N_det,N_states,N_states_diag,converged,H_u_0_nstates_openmp)
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ecorr = lccsd_energies(1) - H_jj(1)
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print*,'---------------------'
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print*,'it = ',it
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print*,'ecorr = ',ecorr
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Dress_jj(1) = 0.d0
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do i = 2, N_det
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Dress_jj(i) = ecorr
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enddo
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eafter = lccsd_energies(1)
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converged = (dabs(eafter - ebefore).lt.thresh)
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ebefore = eafter
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enddo
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do i = 1, N_states
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lccsd_coef(1:N_det,i) = u_in(1:N_det,i)
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enddo
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END_PROVIDER
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