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3162 lines
59 KiB
ReStructuredText
3162 lines
59 KiB
ReStructuredText
.. _module_cipsi:
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.. program:: cipsi
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.. default-role:: option
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=====
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cipsi
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=====
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|CIPSI| algorithm.
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The :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` subroutines start with a single
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determinant, or with the wave function in the |EZFIO| database if
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:option:`determinants read_wf` is |true|.
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The :c:func:`run_cipsi` subroutine iteratively:
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* Selects the most important determinants from the external space and adds them to the
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internal space
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* If :option:`determinants s2_eig` is |true|, it adds all the necessary
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determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
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* Diagonalizes |H| in the enlarged internal space
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* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017b`
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or deterministically, depending on :option:`perturbation do_pt2`
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* Extrapolates the variational energy by fitting
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:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
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The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that
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:c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation
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of the stochastic |PT2| :cite:`Garniron_2017.2`. Hence, it is a semi-stochastic selection. It
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* Selects the most important determinants from the external space and adds them to the
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internal space, on the fly with the computation of the PT2 with the stochastic algorithm
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presented in :cite:`Garniron_2017.2`.
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* If :option:`determinants s2_eig` is |true|, it adds all the necessary
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determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
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* Extrapolates the variational energy by fitting
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:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
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* Diagonalizes |H| in the enlarged internal space
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The number of selected determinants at each iteration will be such that the
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size of the wave function will double at every iteration. If :option:`determinants
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s2_eig` is |true|, then the number of selected determinants will be 1.5x the
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current number, and then all the additional determinants will be added.
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By default, the program will stop when more than one million determinants have
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been selected, or when the |PT2| energy is below :math:`10^{-4}`.
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The variational and |PT2| energies of the iterations are stored in the
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|EZFIO| database, in the :ref:`module_iterations` module.
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Computation of the |PT2| energy
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-------------------------------
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At each iteration, the |PT2| energy is computed considering the Epstein-Nesbet
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zeroth-order Hamiltonian:
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.. math::
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E_{\text{PT2}} = \sum_{ \alpha }
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\frac{|\langle \Psi_S | \hat{H} | \alpha \rangle|^2}
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{E - \langle \alpha | \hat{H} | \alpha \rangle}
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where the |kalpha| determinants are generated by applying all the single and
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double excitation operators to all the determinants of the wave function
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:math:`\Psi_G`.
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When the hybrid-deterministic/stochastic algorithm is chosen
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(default), :math:`Psi_G = \Psi_S = \Psi`, the full wavefunction expanded in the
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internal space.
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When the deterministic algorithm is chosen (:option:`perturbation do_pt2`
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is set to |false|), :math:`Psi_G` is a truncation of |Psi| using
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:option:`determinants threshold_generators`, and :math:`Psi_S` is a truncation
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of |Psi| using :option:`determinants threshold_selectors`, and re-weighted
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by :math:`1/\langle \Psi_s | \Psi_s \rangle`.
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At every iteration, while computing the |PT2|, the variance of the wave
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function is also computed:
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.. math::
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\sigma^2 & = \langle \Psi | \hat{H}^2 | \Psi \rangle -
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\langle \Psi | \hat{H} | \Psi \rangle^2 \\
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& = \sum_{i \in \text{FCI}}
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\langle \Psi | \hat{H} | i \rangle
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\langle i | \hat{H} | \Psi \rangle -
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\langle \Psi | \hat{H} | \Psi \rangle^2 \\
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& = \sum_{ \alpha }
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\langle |\Psi | \hat{H} | \alpha \rangle|^2.
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The expression of the variance is the same as the expression of the |PT2|, with
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a denominator of 1. It measures how far the wave function is from the |FCI|
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solution. Note that the absence of denominator in the Heat-Bath selected |CI|
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method is selection method by minimization of the variance, whereas |CIPSI| is
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a selection method by minimization of the energy.
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If :option:`perturbation do_pt2` is set to |false|, then the stochastic
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|PT2| is not computed, and an approximate value is obtained from the |CIPSI|
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selection. The calculation is faster, but the extrapolated |FCI| value is
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less accurate. This way of running the code should be used when the only
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goal is to generate a wave function, as for using |CIPSI| wave functions as
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trial wave functions of |QMC| calculations for example.
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The :command:`PT2` program reads the wave function of the |EZFIO| database
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and computes the energy and the |PT2| contribution.
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State-averaging
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---------------
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Extrapolated |FCI| energy
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-------------------------
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An estimate of the |FCI| energy is computed by extrapolating
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.. math::
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E=E_\text{FCI} - \alpha\, E_\text{PT2}
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This extrapolation is done for all the requested states, and excitation
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energies are printed as energy differences between the extrapolated
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energies of the excited states and the extrapolated energy of the ground
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state.
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The extrapolations are given considering the 2 last points, the 3 last points, ...,
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the 7 last points. The extrapolated value should be chosen such that the extrpolated
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value is stable with the number of points.
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EZFIO parameters
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----------------
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.. option:: pert_2rdm
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If true, computes the one- and two-body rdms with perturbation theory
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Default: False
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Providers
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---------
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.. c:var:: global_selection_buffer
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File : :file:`cipsi/run_pt2_slave.irp.f`
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.. code:: fortran
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type(selection_buffer) :: global_selection_buffer
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Global buffer for the OpenMP selection
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`global_selection_buffer_lock`
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* :c:data:`n_det_generators`
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* :c:data:`n_int`
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.. c:var:: global_selection_buffer_lock
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File : :file:`cipsi/run_pt2_slave.irp.f`
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.. code:: fortran
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integer(omp_lock_kind) :: global_selection_buffer_lock
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Global buffer for the OpenMP selection
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`global_selection_buffer`
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.. c:var:: initialize_pt2_e0_denominator
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File : :file:`cipsi/energy.irp.f`
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.. code:: fortran
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logical :: initialize_pt2_e0_denominator
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If true, initialize pt2_E0_denominator
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`pt2_e0_denominator`
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.. c:var:: list_orb_pert_rdm
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File : :file:`cipsi/pert_rdm_providers.irp.f`
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.. code:: fortran
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integer, allocatable :: list_orb_pert_rdm (n_orb_pert_rdm)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`list_act`
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* :c:data:`n_orb_pert_rdm`
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.. c:var:: list_orb_reverse_pert_rdm
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File : :file:`cipsi/pert_rdm_providers.irp.f`
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.. code:: fortran
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integer, allocatable :: list_orb_reverse_pert_rdm (mo_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`list_act`
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* :c:data:`mo_num`
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.. c:var:: n_orb_pert_rdm
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File : :file:`cipsi/pert_rdm_providers.irp.f`
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.. code:: fortran
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integer :: n_orb_pert_rdm
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_act_orb`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`list_orb_pert_rdm`
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* :c:data:`pert_2rdm_provider`
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.. c:var:: nthreads_pt2
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File : :file:`cipsi/environment.irp.f`
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.. code:: fortran
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integer :: nthreads_pt2
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Number of threads for Davidson
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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* :c:data:`nproc`
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.. c:var:: pert_2rdm_lock
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File : :file:`cipsi/pert_rdm_providers.irp.f`
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.. code:: fortran
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integer(omp_lock_kind) :: pert_2rdm_lock
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.. c:var:: pert_2rdm_provider
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File : :file:`cipsi/pert_rdm_providers.irp.f`
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.. code:: fortran
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double precision, allocatable :: pert_2rdm_provider (n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_orb_pert_rdm`
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.. c:var:: pt2_cw
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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double precision, allocatable :: pt2_w (N_det_generators)
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double precision, allocatable :: pt2_cw (0:N_det_generators)
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double precision :: pt2_w_t
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double precision :: pt2_u_0
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integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det_generators`
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* :c:data:`psi_det_sorted_gen`
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* :c:data:`pt2_n_teeth`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`qp_max_mem`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`pt2_f`
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* :c:data:`pt2_j`
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.. c:var:: pt2_e0_denominator
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File : :file:`cipsi/energy.irp.f`
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.. code:: fortran
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double precision, allocatable :: pt2_e0_denominator (N_states)
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E0 in the denominator of the PT2
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`barycentric_electronic_energy`
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* :c:data:`h0_type`
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* :c:data:`initialize_pt2_e0_denominator`
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* :c:data:`mpi_master`
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* :c:data:`n_states`
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* :c:data:`nuclear_repulsion`
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* :c:data:`psi_coef`
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* :c:data:`psi_det_hii`
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* :c:data:`psi_energy`
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.. c:var:: pt2_f
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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integer, allocatable :: pt2_f (N_det_generators)
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integer :: pt2_n_tasks_max
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`mpi_master`
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* :c:data:`n_core_orb`
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* :c:data:`n_det_generators`
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* :c:data:`pt2_min_parallel_tasks`
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* :c:data:`pt2_n_teeth`
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* :c:data:`pt2_w`
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.. c:var:: pt2_j
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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integer, allocatable :: pt2_j (N_det_generators)
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integer, allocatable :: pt2_r (N_det_generators)
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pt2_J contains the list of generators after ordering them according to the
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Monte Carlo sampling.
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pt2_R(i) is the number of combs drawn when determinant i is computed.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det_generators`
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* :c:data:`pt2_n_tasks`
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* :c:data:`pt2_n_teeth`
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* :c:data:`pt2_u`
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* :c:data:`pt2_w`
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* :c:data:`qp_max_mem`
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.. c:var:: pt2_match_weight
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File : :file:`cipsi/selection.irp.f`
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.. code:: fortran
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double precision, allocatable :: pt2_match_weight (N_states)
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Weights adjusted along the selection to make the PT2 contributions
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of each state coincide.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_states`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`selection_weight`
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.. c:var:: pt2_mindetinfirstteeth
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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integer :: pt2_n_teeth
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integer :: pt2_mindetinfirstteeth
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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* :c:data:`n_det_generators`
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* :c:data:`psi_det_sorted_gen`
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* :c:data:`pt2_stoch_istate`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`pt2_f`
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* :c:data:`pt2_j`
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* :c:data:`pt2_w`
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.. c:var:: pt2_n_0
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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double precision, allocatable :: pt2_w (N_det_generators)
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double precision, allocatable :: pt2_cw (0:N_det_generators)
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double precision :: pt2_w_t
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double precision :: pt2_u_0
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integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det_generators`
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* :c:data:`psi_det_sorted_gen`
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* :c:data:`pt2_n_teeth`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`qp_max_mem`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`pt2_f`
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* :c:data:`pt2_j`
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.. c:var:: pt2_n_tasks
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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integer :: pt2_n_tasks
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Number of parallel tasks for the Monte Carlo
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det_generators`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`pt2_j`
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.. c:var:: pt2_n_tasks_max
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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integer, allocatable :: pt2_f (N_det_generators)
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integer :: pt2_n_tasks_max
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`mpi_master`
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* :c:data:`n_core_orb`
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* :c:data:`n_det_generators`
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* :c:data:`pt2_min_parallel_tasks`
|
|
* :c:data:`pt2_n_teeth`
|
|
* :c:data:`pt2_w`
|
|
|
|
|
|
|
|
.. c:var:: pt2_n_teeth
|
|
|
|
|
|
File : :file:`cipsi/pt2_stoch_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: pt2_n_teeth
|
|
integer :: pt2_mindetinfirstteeth
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mpi_master`
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`psi_det_sorted_gen`
|
|
* :c:data:`pt2_stoch_istate`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_f`
|
|
* :c:data:`pt2_j`
|
|
* :c:data:`pt2_w`
|
|
|
|
|
|
.. c:var:: pt2_overlap
|
|
|
|
|
|
File : :file:`cipsi/energy.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: pt2_overlap (N_states,N_states)
|
|
|
|
|
|
Overlap between the perturbed wave functions
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_states`
|
|
|
|
|
|
|
|
.. c:var:: pt2_r
|
|
|
|
|
|
File : :file:`cipsi/pt2_stoch_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: pt2_j (N_det_generators)
|
|
integer, allocatable :: pt2_r (N_det_generators)
|
|
|
|
|
|
pt2_J contains the list of generators after ordering them according to the
|
|
Monte Carlo sampling.
|
|
|
|
pt2_R(i) is the number of combs drawn when determinant i is computed.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`pt2_n_tasks`
|
|
* :c:data:`pt2_n_teeth`
|
|
* :c:data:`pt2_u`
|
|
* :c:data:`pt2_w`
|
|
* :c:data:`qp_max_mem`
|
|
|
|
|
|
|
|
.. c:var:: pt2_stoch_istate
|
|
|
|
|
|
File : :file:`cipsi/pt2_stoch_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: pt2_stoch_istate
|
|
|
|
|
|
State for stochatsic PT2
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_n_teeth`
|
|
* :c:data:`pt2_w`
|
|
|
|
|
|
.. c:var:: pt2_u
|
|
|
|
|
|
File : :file:`cipsi/pt2_stoch_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: pt2_u (N_det_generators)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_generators`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_j`
|
|
|
|
|
|
.. c:var:: pt2_u_0
|
|
|
|
|
|
File : :file:`cipsi/pt2_stoch_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: pt2_w (N_det_generators)
|
|
double precision, allocatable :: pt2_cw (0:N_det_generators)
|
|
double precision :: pt2_w_t
|
|
double precision :: pt2_u_0
|
|
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`psi_det_sorted_gen`
|
|
* :c:data:`pt2_n_teeth`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`qp_max_mem`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_f`
|
|
* :c:data:`pt2_j`
|
|
|
|
|
|
.. c:var:: pt2_w
|
|
|
|
|
|
File : :file:`cipsi/pt2_stoch_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: pt2_w (N_det_generators)
|
|
double precision, allocatable :: pt2_cw (0:N_det_generators)
|
|
double precision :: pt2_w_t
|
|
double precision :: pt2_u_0
|
|
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`psi_det_sorted_gen`
|
|
* :c:data:`pt2_n_teeth`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`qp_max_mem`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_f`
|
|
* :c:data:`pt2_j`
|
|
|
|
|
|
.. c:var:: pt2_w_t
|
|
|
|
|
|
File : :file:`cipsi/pt2_stoch_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: pt2_w (N_det_generators)
|
|
double precision, allocatable :: pt2_cw (0:N_det_generators)
|
|
double precision :: pt2_w_t
|
|
double precision :: pt2_u_0
|
|
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`psi_det_sorted_gen`
|
|
* :c:data:`pt2_n_teeth`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`qp_max_mem`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_f`
|
|
* :c:data:`pt2_j`
|
|
|
|
|
|
.. c:var:: selection_weight
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: selection_weight (N_states)
|
|
|
|
|
|
Weights used in the selection criterion
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`c0_weight`
|
|
* :c:data:`n_states`
|
|
* :c:data:`pt2_match_weight`
|
|
* :c:data:`state_average_weight`
|
|
* :c:data:`variance_match_weight`
|
|
* :c:data:`weight_selection`
|
|
|
|
|
|
|
|
.. c:var:: variance_match_weight
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: variance_match_weight (N_states)
|
|
|
|
|
|
Weights adjusted along the selection to make the variances
|
|
of each state coincide.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`selection_weight`
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: add_to_selection_buffer:
|
|
|
|
|
|
File : :file:`cipsi/selection_buffer.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine add_to_selection_buffer(b, det, val)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`fill_buffer_double`
|
|
* :c:func:`fill_buffer_double_rdm`
|
|
* :c:func:`pt2_collector`
|
|
* :c:func:`selection_collector`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`sort_selection_buffer`
|
|
|
|
|
|
.. c:function:: bitstring_to_list_in_selection:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
|
|
|
|
|
|
Gives the inidices(+1) of the bits set to 1 in the bit string
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`splash_pq`
|
|
* :c:func:`spot_isinwf`
|
|
|
|
|
|
.. c:function:: create_selection_buffer:
|
|
|
|
|
|
File : :file:`cipsi/selection_buffer.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine create_selection_buffer(N, size_in, res)
|
|
|
|
|
|
Allocates the memory for a selection buffer.
|
|
The arrays have dimension size_in and the maximum number of elements is N
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`global_selection_buffer`
|
|
* :c:func:`pt2_collector`
|
|
* :c:func:`run_pt2_slave_large`
|
|
* :c:func:`run_pt2_slave_small`
|
|
* :c:func:`run_selection_slave`
|
|
* :c:func:`selection_collector`
|
|
* :c:func:`zmq_pt2`
|
|
* :c:func:`zmq_selection`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`check_mem`
|
|
|
|
|
|
.. c:function:: delete_selection_buffer:
|
|
|
|
|
|
File : :file:`cipsi/selection_buffer.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine delete_selection_buffer(b)
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`global_selection_buffer`
|
|
* :c:func:`pt2_collector`
|
|
* :c:func:`run_pt2_slave_large`
|
|
* :c:func:`run_pt2_slave_small`
|
|
* :c:func:`run_selection_slave`
|
|
* :c:func:`selection_collector`
|
|
* :c:func:`zmq_pt2`
|
|
* :c:func:`zmq_selection`
|
|
|
|
|
|
.. c:function:: fill_buffer_double:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`det_to_occ_pattern`
|
|
* :c:data:`do_only_1h1p`
|
|
* :c:data:`h0_type`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`pseudo_sym`
|
|
* :c:data:`psi_det_generators`
|
|
* :c:data:`psi_det_hii`
|
|
* :c:data:`psi_occ_pattern_hii`
|
|
* :c:data:`selection_weight`
|
|
* :c:data:`thresh_sym`
|
|
* :c:data:`weight_selection`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`select_singles_and_doubles`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`add_to_selection_buffer`
|
|
* :c:func:`apply_holes`
|
|
* :c:func:`apply_particles`
|
|
* :c:func:`dsyevd`
|
|
|
|
|
|
.. c:function:: fill_buffer_double_rdm:
|
|
|
|
|
|
File : :file:`cipsi/pert_rdm_providers.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, psi_det_connection, psi_coef_connection_reverse, n_det_connection)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`det_to_occ_pattern`
|
|
* :c:data:`do_only_1h1p`
|
|
* :c:data:`h0_type`
|
|
* :c:data:`hf_bitmask`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_orb_pert_rdm`
|
|
* :c:data:`n_states`
|
|
* :c:data:`pert_2rdm_lock`
|
|
* :c:data:`pert_2rdm_provider`
|
|
* :c:data:`psi_det_generators`
|
|
* :c:data:`psi_det_hii`
|
|
* :c:data:`psi_occ_pattern_hii`
|
|
* :c:data:`selection_weight`
|
|
* :c:data:`weight_selection`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`select_singles_and_doubles`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`add_to_selection_buffer`
|
|
* :c:func:`apply_holes`
|
|
* :c:func:`apply_particles`
|
|
* :c:func:`get_excitation_degree`
|
|
* :c:func:`give_2rdm_pert_contrib`
|
|
* :c:func:`update_keys_values`
|
|
|
|
|
|
.. c:function:: get_d0:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_integrals_map`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`splash_pq`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`apply_particles`
|
|
* :c:func:`get_mo_two_e_integrals`
|
|
* :c:func:`i_h_j`
|
|
|
|
|
|
.. c:function:: get_d0_reference:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`apply_particles`
|
|
* :c:func:`i_h_j`
|
|
|
|
|
|
.. c:function:: get_d1:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_integrals_map`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`splash_pq`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`apply_particles`
|
|
* :c:func:`get_mo_two_e_integrals`
|
|
* :c:func:`i_h_j`
|
|
|
|
|
|
.. c:function:: get_d1_reference:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`n_int`
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* :c:data:`n_states`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`apply_particles`
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* :c:func:`i_h_j`
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.. c:function:: get_d2:
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File : :file:`cipsi/selection.irp.f`
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.. code:: fortran
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subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`n_int`
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* :c:data:`n_states`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`splash_pq`
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.. c:function:: get_d2_reference:
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File : :file:`cipsi/selection.irp.f`
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.. code:: fortran
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subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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* :c:data:`n_int`
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* :c:data:`n_states`
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.. c:function:: get_mask_phase:
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File : :file:`cipsi/selection.irp.f`
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.. code:: fortran
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subroutine get_mask_phase(det1, pm, Nint)
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`splash_pq`
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.. c:function:: get_phase_bi:
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File : :file:`cipsi/selection.irp.f`
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.. code:: fortran
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double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
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.. c:function:: give_2rdm_pert_contrib:
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File : :file:`cipsi/update_2rdm.irp.f`
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.. code:: fortran
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subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,sze_buff)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`n_int`
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* :c:data:`n_orb_pert_rdm`
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* :c:data:`n_states`
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* :c:data:`pert_2rdm_lock`
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* :c:data:`pert_2rdm_provider`
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* :c:data:`state_average_weight`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`fill_buffer_double_rdm`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`get_excitation`
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* :c:func:`update_buffer_single_exc_rdm`
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* :c:func:`update_keys_values`
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.. c:function:: make_selection_buffer_s2:
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File : :file:`cipsi/selection_buffer.irp.f`
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.. code:: fortran
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subroutine make_selection_buffer_s2(b)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`n_int`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`zmq_pt2`
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* :c:func:`zmq_selection`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`check_mem`
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* :c:func:`dsort`
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* :c:func:`i8sort`
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* :c:func:`occ_pattern_to_dets`
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* :c:func:`occ_pattern_to_dets_size`
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.. c:function:: merge_selection_buffers:
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File : :file:`cipsi/selection_buffer.irp.f`
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.. code:: fortran
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subroutine merge_selection_buffers(b1, b2)
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Merges the selection buffers b1 and b2 into b2
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_int`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`run_pt2_slave_large`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`check_mem`
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.. c:function:: past_d1:
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File : :file:`cipsi/selection.irp.f`
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.. code:: fortran
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subroutine past_d1(bannedOrb, p)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`splash_pq`
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.. c:function:: past_d2:
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File : :file:`cipsi/selection.irp.f`
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.. code:: fortran
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subroutine past_d2(banned, p, sp)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`splash_pq`
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.. c:function:: provide_everything:
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File : :file:`cipsi/slave_cipsi.irp.f`
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.. code:: fortran
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subroutine provide_everything
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ci_energy`
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* :c:data:`generators_bitmask`
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* :c:data:`h_apply_buffer_allocated`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`mpi_master`
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* :c:data:`n_det`
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* :c:data:`n_det_generators`
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* :c:data:`n_det_selectors`
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`n_states_diag`
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* :c:data:`pseudo_sym`
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* :c:data:`psi_coef`
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* :c:data:`psi_det_generators`
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* :c:data:`psi_det`
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* :c:data:`psi_det_generators`
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* :c:data:`psi_det_sorted_bit`
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* :c:data:`psi_selectors`
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* :c:data:`pt2_e0_denominator`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`selection_weight`
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* :c:data:`state_average_weight`
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* :c:data:`threshold_generators`
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* :c:data:`zmq_context`
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* :c:data:`zmq_state`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`run_slave_cipsi`
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.. c:function:: pt2_add:
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File : :file:`cipsi/pt2_type.irp.f`
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.. code:: fortran
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subroutine pt2_add(p1, w, p2)
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p1 =! p1 +( w * p2)
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`pt2_collector`
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* :c:func:`selection_collector`
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.. c:function:: pt2_add2:
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File : :file:`cipsi/pt2_type.irp.f`
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.. code:: fortran
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subroutine pt2_add2(p1, w, p2)
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p1 =! p1 +( w * p2**2)
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`pt2_collector`
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.. c:function:: pt2_addr:
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File : :file:`cipsi/pt2_type.irp.f`
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.. code:: fortran
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subroutine pt2_addr(p1, a, b, p2)
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p1 =! p1 +( a / b * p2)
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.. c:function:: pt2_alloc:
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File : :file:`cipsi/pt2_type.irp.f`
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.. code:: fortran
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subroutine pt2_alloc(pt2_data,N)
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`pt2_collector`
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* :c:func:`run_cipsi`
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* :c:func:`run_pt2_slave_large`
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* :c:func:`run_pt2_slave_small`
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* :c:func:`run_selection_slave`
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* :c:func:`run_stochastic_cipsi`
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* :c:func:`selection_collector`
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.. c:function:: pt2_collector:
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_err, b, N_)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det_generators`
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* :c:data:`n_states`
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* :c:data:`pt2_f`
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* :c:data:`pt2_j`
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* :c:data:`pt2_n_teeth`
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* :c:data:`pt2_stoch_istate`
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* :c:data:`pt2_u`
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* :c:data:`pt2_w`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`zmq_pt2`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`add_to_selection_buffer`
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* :c:func:`check_mem`
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* :c:func:`create_selection_buffer`
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* :c:func:`delete_selection_buffer`
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* :c:func:`end_zmq_to_qp_run_socket`
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* :c:func:`pt2_add`
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* :c:func:`pt2_add2`
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* :c:func:`pt2_alloc`
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* :c:func:`pt2_dealloc`
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* :c:func:`pull_pt2_results`
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* :c:func:`sleep`
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* :c:func:`sort_selection_buffer`
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* :c:func:`wall_time`
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.. c:function:: pt2_dealloc:
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File : :file:`cipsi/pt2_type.irp.f`
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.. code:: fortran
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subroutine pt2_dealloc(pt2_data)
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`pt2_collector`
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* :c:func:`run_cipsi`
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* :c:func:`run_pt2_slave_large`
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* :c:func:`run_pt2_slave_small`
|
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* :c:func:`run_selection_slave`
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* :c:func:`run_stochastic_cipsi`
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* :c:func:`selection_collector`
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.. c:function:: pt2_deserialize:
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File : :file:`cipsi/pt2_type.irp.f`
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.. code:: fortran
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subroutine pt2_deserialize(pt2_data, n, x)
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`pull_pt2_results`
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* :c:func:`pull_selection_results`
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.. c:function:: pt2_find_sample:
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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integer function pt2_find_sample(v, w)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det_generators`
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.. c:function:: pt2_find_sample_lr:
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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integer function pt2_find_sample_lr(v, w, l_in, r_in)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det_generators`
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.. c:function:: pt2_serialize:
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File : :file:`cipsi/pt2_type.irp.f`
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.. code:: fortran
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subroutine pt2_serialize(pt2_data, n, x)
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`push_pt2_results_async_send`
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* :c:func:`push_selection_results`
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.. c:function:: pt2_slave_inproc:
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File : :file:`cipsi/pt2_stoch_routines.irp.f`
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.. code:: fortran
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|
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subroutine pt2_slave_inproc(i)
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Needs:
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.. hlist::
|
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:columns: 3
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* :c:data:`global_selection_buffer`
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* :c:data:`pt2_e0_denominator`
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Called by:
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.. hlist::
|
|
:columns: 3
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|
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* :c:func:`zmq_pt2`
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Calls:
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.. hlist::
|
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:columns: 3
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* :c:func:`run_pt2_slave`
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.. c:function:: pull_pt2_results:
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File : :file:`cipsi/run_pt2_slave.irp.f`
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.. code:: fortran
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subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks, b)
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Needs:
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|
.. hlist::
|
|
:columns: 3
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|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
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|
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Called by:
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|
.. hlist::
|
|
:columns: 3
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|
* :c:func:`pt2_collector`
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Calls:
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|
.. hlist::
|
|
:columns: 3
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* :c:func:`pt2_deserialize`
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.. c:function:: pull_selection_results:
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File : :file:`cipsi/run_selection_slave.irp.f`
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.. code:: fortran
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|
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subroutine pull_selection_results(zmq_socket_pull, pt2_data, val, det, N, task_id, ntasks)
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Needs:
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|
.. hlist::
|
|
:columns: 3
|
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|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
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|
|
Called by:
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|
.. hlist::
|
|
:columns: 3
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|
|
* :c:func:`selection_collector`
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|
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Calls:
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|
.. hlist::
|
|
:columns: 3
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|
|
* :c:func:`pt2_deserialize`
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.. c:function:: push_pt2_results:
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File : :file:`cipsi/run_pt2_slave.irp.f`
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|
|
.. code:: fortran
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|
|
subroutine push_pt2_results(zmq_socket_push, index, pt2_data, b, task_id, n_tasks)
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Called by:
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|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_pt2_slave_small`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`push_pt2_results_async_recv`
|
|
* :c:func:`push_pt2_results_async_send`
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|
|
|
|
|
.. c:function:: push_pt2_results_async_recv:
|
|
|
|
|
|
File : :file:`cipsi/run_pt2_slave.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine push_pt2_results_async_recv(zmq_socket_push,mini,sending)
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|
|
Called by:
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|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`push_pt2_results`
|
|
* :c:func:`run_pt2_slave_large`
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|
|
|
|
|
.. c:function:: push_pt2_results_async_send:
|
|
|
|
|
|
File : :file:`cipsi/run_pt2_slave.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
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|
|
|
|
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|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`push_pt2_results`
|
|
* :c:func:`run_pt2_slave_large`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`pt2_serialize`
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|
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|
|
.. c:function:: push_selection_results:
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|
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|
|
|
File : :file:`cipsi/run_selection_slave.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine push_selection_results(zmq_socket_push, pt2_data, b, task_id, ntasks)
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|
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|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_selection_slave`
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|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`pt2_serialize`
|
|
|
|
|
|
.. c:function:: remove_duplicates_in_selection_buffer:
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|
|
|
|
|
File : :file:`cipsi/selection_buffer.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine remove_duplicates_in_selection_buffer(b)
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|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`zmq_pt2`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`check_mem`
|
|
* :c:func:`i8sort`
|
|
|
|
|
|
.. c:function:: run_cipsi:
|
|
|
|
|
|
File : :file:`cipsi/cipsi.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine run_cipsi
|
|
|
|
|
|
Selected Full Configuration Interaction with deterministic selection and
|
|
stochastic PT2.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`correlation_energy_ratio_max`
|
|
* :c:data:`do_pt2`
|
|
* :c:data:`h_apply_buffer_allocated`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_det_max`
|
|
* :c:data:`n_iter`
|
|
* :c:data:`n_states`
|
|
* :c:data:`n_states_diag`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`psi_energy_with_nucl_rep`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`pt2_max`
|
|
* :c:data:`pt2_relative_error`
|
|
* :c:data:`ref_bitmask_energy`
|
|
* :c:data:`s2_eig`
|
|
* :c:data:`selection_factor`
|
|
* :c:data:`threshold_generators`
|
|
* :c:data:`variance_max`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`fci`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`check_mem`
|
|
* :c:func:`copy_h_apply_buffer_to_wf`
|
|
* :c:func:`diagonalize_ci`
|
|
* :c:func:`ezfio_get_hartree_fock_energy`
|
|
* :c:func:`ezfio_has_hartree_fock_energy`
|
|
* :c:func:`make_s2_eigenfunction`
|
|
* :c:func:`print_extrapolated_energy`
|
|
* :c:func:`print_summary`
|
|
* :c:func:`pt2_alloc`
|
|
* :c:func:`pt2_dealloc`
|
|
* :c:func:`save_energy`
|
|
* :c:func:`save_iterations`
|
|
* :c:func:`save_wavefunction`
|
|
* :c:func:`write_double`
|
|
* :c:func:`zmq_pt2`
|
|
* :c:func:`zmq_selection`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`ci_energy`
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_iter`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`c0_weight`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`pt2_match_weight`
|
|
* :c:data:`pt2_overlap`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`selection_weight`
|
|
* :c:data:`state_average_weight`
|
|
* :c:data:`threshold_davidson_pt2`
|
|
* :c:data:`threshold_generators`
|
|
* :c:data:`variance_match_weight`
|
|
|
|
|
|
.. c:function:: run_pt2_slave:
|
|
|
|
|
|
File : :file:`cipsi/run_pt2_slave.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine run_pt2_slave(thread,iproc,energy)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_states_diag`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`pt2_slave_inproc`
|
|
* :c:func:`run_slave_main`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_pt2_slave_large`
|
|
|
|
|
|
.. c:function:: run_pt2_slave_large:
|
|
|
|
|
|
File : :file:`cipsi/run_pt2_slave.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine run_pt2_slave_large(thread,iproc,energy)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`global_selection_buffer`
|
|
* :c:data:`global_selection_buffer_lock`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`n_states_diag`
|
|
* :c:data:`pt2_f`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_pt2_slave`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`create_selection_buffer`
|
|
* :c:func:`delete_selection_buffer`
|
|
* :c:func:`end_zmq_push_socket`
|
|
* :c:func:`end_zmq_to_qp_run_socket`
|
|
* :c:func:`merge_selection_buffers`
|
|
* :c:func:`omp_set_lock`
|
|
* :c:func:`omp_unset_lock`
|
|
* :c:func:`pt2_alloc`
|
|
* :c:func:`pt2_dealloc`
|
|
* :c:func:`push_pt2_results_async_recv`
|
|
* :c:func:`push_pt2_results_async_send`
|
|
* :c:func:`select_connected`
|
|
* :c:func:`sleep`
|
|
* :c:func:`sort_selection_buffer`
|
|
* :c:func:`wall_time`
|
|
|
|
|
|
.. c:function:: run_pt2_slave_small:
|
|
|
|
|
|
File : :file:`cipsi/run_pt2_slave.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine run_pt2_slave_small(thread,iproc,energy)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`n_states_diag`
|
|
* :c:data:`nproc`
|
|
* :c:data:`pt2_f`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`create_selection_buffer`
|
|
* :c:func:`delete_selection_buffer`
|
|
* :c:func:`end_zmq_push_socket`
|
|
* :c:func:`end_zmq_to_qp_run_socket`
|
|
* :c:func:`pt2_alloc`
|
|
* :c:func:`pt2_dealloc`
|
|
* :c:func:`push_pt2_results`
|
|
* :c:func:`select_connected`
|
|
* :c:func:`sort_selection_buffer`
|
|
* :c:func:`usleep`
|
|
* :c:func:`wall_time`
|
|
|
|
|
|
.. c:function:: run_selection_slave:
|
|
|
|
|
|
File : :file:`cipsi/run_selection_slave.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine run_selection_slave(thread,iproc,energy)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`pseudo_sym`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|
* :c:data:`psi_det_alpha_unique`
|
|
* :c:data:`psi_det_beta_unique`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_selectors_coef_transp`
|
|
* :c:data:`pt2_f`
|
|
* :c:data:`weight_selection`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_slave_main`
|
|
* :c:func:`selection_slave_inproc`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`create_selection_buffer`
|
|
* :c:func:`delete_selection_buffer`
|
|
* :c:func:`end_zmq_push_socket`
|
|
* :c:func:`end_zmq_to_qp_run_socket`
|
|
* :c:func:`pt2_alloc`
|
|
* :c:func:`pt2_dealloc`
|
|
* :c:func:`push_selection_results`
|
|
* :c:func:`select_connected`
|
|
* :c:func:`sort_selection_buffer`
|
|
* :c:func:`usleep`
|
|
|
|
|
|
.. c:function:: run_slave_cipsi:
|
|
|
|
|
|
File : :file:`cipsi/slave_cipsi.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine run_slave_cipsi
|
|
|
|
|
|
Helper program for distributed parallelism
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`distributed_davidson`
|
|
* :c:data:`read_wf`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`fci`
|
|
* :c:func:`pt2`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`omp_set_nested`
|
|
* :c:func:`provide_everything`
|
|
* :c:func:`run_slave_main`
|
|
* :c:func:`switch_qp_run_to_master`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`distributed_davidson`
|
|
* :c:data:`pt2_e0_denominator`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`read_wf`
|
|
* :c:data:`selection_weight`
|
|
* :c:data:`state_average_weight`
|
|
* :c:data:`threshold_generators`
|
|
|
|
|
|
.. c:function:: run_slave_main:
|
|
|
|
|
|
File : :file:`cipsi/slave_cipsi.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine run_slave_main
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`det_to_occ_pattern`
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`global_selection_buffer`
|
|
* :c:data:`h0_type`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mpi_master`
|
|
* :c:data:`mpi_rank`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`n_det_selectors`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`n_states_diag`
|
|
* :c:data:`nthreads_pt2`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`pt2_e0_denominator`
|
|
* :c:data:`pt2_f`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`qp_max_mem`
|
|
* :c:data:`selection_weight`
|
|
* :c:data:`state_average_weight`
|
|
* :c:data:`threshold_generators`
|
|
* :c:data:`zmq_context`
|
|
* :c:data:`zmq_state`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_slave_cipsi`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`check_mem`
|
|
* :c:func:`davidson_slave_tcp`
|
|
* :c:func:`mpi_print`
|
|
* :c:func:`omp_set_nested`
|
|
* :c:func:`resident_memory`
|
|
* :c:func:`run_pt2_slave`
|
|
* :c:func:`run_selection_slave`
|
|
* :c:func:`usleep`
|
|
* :c:func:`wait_for_states`
|
|
* :c:func:`wall_time`
|
|
* :c:func:`write_double`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_e0_denominator`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`selection_weight`
|
|
* :c:data:`state_average_weight`
|
|
* :c:data:`threshold_generators`
|
|
|
|
|
|
.. c:function:: run_stochastic_cipsi:
|
|
|
|
|
|
File : :file:`cipsi/stochastic_cipsi.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine run_stochastic_cipsi
|
|
|
|
|
|
Selected Full Configuration Interaction with Stochastic selection and PT2.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`correlation_energy_ratio_max`
|
|
* :c:data:`h_apply_buffer_allocated`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_det_max`
|
|
* :c:data:`n_iter`
|
|
* :c:data:`n_states`
|
|
* :c:data:`n_states_diag`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`psi_energy_with_nucl_rep`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`pt2_max`
|
|
* :c:data:`pt2_relative_error`
|
|
* :c:data:`ref_bitmask_energy`
|
|
* :c:data:`s2_eig`
|
|
* :c:data:`selection_factor`
|
|
* :c:data:`threshold_generators`
|
|
* :c:data:`variance_max`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`fci`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`check_mem`
|
|
* :c:func:`copy_h_apply_buffer_to_wf`
|
|
* :c:func:`diagonalize_ci`
|
|
* :c:func:`ezfio_get_hartree_fock_energy`
|
|
* :c:func:`ezfio_has_hartree_fock_energy`
|
|
* :c:func:`make_s2_eigenfunction`
|
|
* :c:func:`print_extrapolated_energy`
|
|
* :c:func:`print_summary`
|
|
* :c:func:`pt2_alloc`
|
|
* :c:func:`pt2_dealloc`
|
|
* :c:func:`save_energy`
|
|
* :c:func:`save_iterations`
|
|
* :c:func:`save_wavefunction`
|
|
* :c:func:`write_double`
|
|
* :c:func:`zmq_pt2`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`ci_energy`
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_iter`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`c0_weight`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`pt2_match_weight`
|
|
* :c:data:`pt2_overlap`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`selection_weight`
|
|
* :c:data:`state_average_weight`
|
|
* :c:data:`threshold_davidson_pt2`
|
|
* :c:data:`threshold_generators`
|
|
* :c:data:`variance_match_weight`
|
|
|
|
|
|
.. c:function:: select_connected:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`generators_bitmask`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`psi_det_generators`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_pt2_slave_large`
|
|
* :c:func:`run_pt2_slave_small`
|
|
* :c:func:`run_selection_slave`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`build_fock_tmp`
|
|
* :c:func:`select_singles_and_doubles`
|
|
|
|
|
|
.. c:function:: select_singles_and_doubles:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,buf,subset,csubset)
|
|
|
|
|
|
WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`banned_excitation`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_det_selectors`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`pert_2rdm`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
* :c:data:`psi_det_alpha_unique`
|
|
* :c:data:`psi_det_beta_unique`
|
|
* :c:data:`psi_det_generators`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_selectors_coef_transp`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`select_connected`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`apply_hole`
|
|
* :c:func:`bitstring_to_list_ab`
|
|
* :c:func:`fill_buffer_double`
|
|
* :c:func:`fill_buffer_double_rdm`
|
|
* :c:func:`get_excitation_degree_spin`
|
|
* :c:func:`isort`
|
|
* :c:func:`splash_pq`
|
|
* :c:func:`spot_isinwf`
|
|
|
|
|
|
.. c:function:: selection_collector:
|
|
|
|
|
|
File : :file:`cipsi/zmq_selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine selection_collector(zmq_socket_pull, b, N, pt2_data)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`n_states`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`zmq_selection`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`add_to_selection_buffer`
|
|
* :c:func:`check_mem`
|
|
* :c:func:`create_selection_buffer`
|
|
* :c:func:`delete_selection_buffer`
|
|
* :c:func:`end_zmq_to_qp_run_socket`
|
|
* :c:func:`pt2_add`
|
|
* :c:func:`pt2_alloc`
|
|
* :c:func:`pt2_dealloc`
|
|
* :c:func:`pull_selection_results`
|
|
* :c:func:`sort_selection_buffer`
|
|
|
|
|
|
.. c:function:: selection_slave_inproc:
|
|
|
|
|
|
File : :file:`cipsi/zmq_selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine selection_slave_inproc(i)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_e0_denominator`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`zmq_selection`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_selection_slave`
|
|
|
|
|
|
.. c:function:: sort_selection_buffer:
|
|
|
|
|
|
File : :file:`cipsi/selection_buffer.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine sort_selection_buffer(b)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`add_to_selection_buffer`
|
|
* :c:func:`pt2_collector`
|
|
* :c:func:`run_pt2_slave_large`
|
|
* :c:func:`run_pt2_slave_small`
|
|
* :c:func:`run_selection_slave`
|
|
* :c:func:`selection_collector`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`check_mem`
|
|
* :c:func:`dsort`
|
|
|
|
|
|
.. c:function:: splash_pq:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
|
|
|
|
|
|
Computes the contributions A(r,s) by
|
|
comparing the external determinant to all the internal determinants det(i).
|
|
an applying two particles (r,s) to the mask.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_selectors_coef_transp`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`select_singles_and_doubles`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`bitstring_to_list_in_selection`
|
|
* :c:func:`get_d0`
|
|
* :c:func:`get_d1`
|
|
* :c:func:`get_d2`
|
|
* :c:func:`get_mask_phase`
|
|
* :c:func:`past_d1`
|
|
* :c:func:`past_d2`
|
|
|
|
|
|
.. c:function:: spot_isinwf:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
|
|
|
|
|
|
Identify the determinants in det which are in the internal space. These are
|
|
the determinants that can be produced by creating two particles on the mask.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`select_singles_and_doubles`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`bitstring_to_list_in_selection`
|
|
|
|
|
|
.. c:function:: testteethbuilding:
|
|
|
|
|
|
File : :file:`cipsi/pt2_stoch_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical function testTeethBuilding(minF, N)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`psi_det_sorted_gen`
|
|
* :c:data:`pt2_stoch_istate`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`check_mem`
|
|
|
|
|
|
.. c:function:: update_buffer_double_exc_rdm:
|
|
|
|
|
|
File : :file:`cipsi/update_2rdm.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_orb_reverse_pert_rdm`
|
|
|
|
|
|
.. c:function:: update_buffer_single_exc_rdm:
|
|
|
|
|
|
File : :file:`cipsi/update_2rdm.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,sze_buff)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`list_orb_reverse_pert_rdm`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`give_2rdm_pert_contrib`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`bitstring_to_list_ab`
|
|
|
|
|
|
.. c:function:: update_pt2_and_variance_weights:
|
|
|
|
|
|
File : :file:`cipsi/selection.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine update_pt2_and_variance_weights(pt2_data, N_st)
|
|
|
|
|
|
Updates the PT2- and Variance- matching weights.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_states`
|
|
* :c:data:`pt2_match_weight`
|
|
* :c:data:`pt2_relative_error`
|
|
* :c:data:`threshold_davidson`
|
|
* :c:data:`threshold_davidson_pt2`
|
|
* :c:data:`variance_match_weight`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`zmq_pt2`
|
|
* :c:func:`zmq_selection`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_match_weight`
|
|
* :c:data:`threshold_davidson_pt2`
|
|
* :c:data:`variance_match_weight`
|
|
|
|
|
|
.. c:function:: zmq_pt2:
|
|
|
|
|
|
File : :file:`cipsi/pt2_stoch_routines.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`det_to_occ_pattern`
|
|
* :c:data:`elec_alpha_num`
|
|
* :c:data:`global_selection_buffer`
|
|
* :c:data:`h0_type`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mo_one_e_integrals`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_det_generators`
|
|
* :c:data:`n_int`
|
|
* :c:data:`n_states`
|
|
* :c:data:`nproc`
|
|
* :c:data:`nthreads_pt2`
|
|
* :c:data:`pseudo_sym`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|
* :c:data:`psi_det_alpha_unique`
|
|
* :c:data:`psi_det_beta_unique`
|
|
* :c:data:`psi_det_hii`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_det_sorted`
|
|
* :c:data:`psi_occ_pattern_hii`
|
|
* :c:data:`psi_selectors`
|
|
* :c:data:`psi_selectors_coef_transp`
|
|
* :c:data:`pt2_e0_denominator`
|
|
* :c:data:`pt2_f`
|
|
* :c:data:`pt2_j`
|
|
* :c:data:`pt2_n_teeth`
|
|
* :c:data:`pt2_overlap`
|
|
* :c:data:`pt2_j`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`pt2_u`
|
|
* :c:data:`pt2_w`
|
|
* :c:data:`qp_max_mem`
|
|
* :c:data:`s2_eig`
|
|
* :c:data:`selection_weight`
|
|
* :c:data:`state_average_weight`
|
|
* :c:data:`threshold_generators`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_cipsi`
|
|
* :c:func:`run_stochastic_cipsi`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`check_mem`
|
|
* :c:func:`create_selection_buffer`
|
|
* :c:func:`delete_selection_buffer`
|
|
* :c:func:`end_parallel_job`
|
|
* :c:func:`fill_h_apply_buffer_no_selection`
|
|
* :c:func:`make_selection_buffer_s2`
|
|
* :c:func:`new_parallel_job`
|
|
* :c:func:`omp_set_nested`
|
|
* :c:func:`pt2_collector`
|
|
* :c:func:`pt2_slave_inproc`
|
|
* :c:func:`remove_duplicates_in_selection_buffer`
|
|
* :c:func:`resident_memory`
|
|
* :c:func:`update_pt2_and_variance_weights`
|
|
* :c:func:`write_double`
|
|
* :c:func:`write_int`
|
|
* :c:func:`zmq_selection`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`pt2_match_weight`
|
|
* :c:data:`pt2_overlap`
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|
* :c:data:`pt2_stoch_istate`
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* :c:data:`selection_weight`
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* :c:data:`state_average_weight`
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* :c:data:`threshold_davidson_pt2`
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* :c:data:`variance_match_weight`
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.. c:function:: zmq_selection:
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File : :file:`cipsi/zmq_selection.irp.f`
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.. code:: fortran
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subroutine ZMQ_selection(N_in, pt2_data)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`do_pt2`
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* :c:data:`elec_alpha_num`
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* :c:data:`mo_num`
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* :c:data:`n_det`
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* :c:data:`n_det_generators`
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* :c:data:`n_det_selectors`
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`nproc`
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* :c:data:`pseudo_sym`
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* :c:data:`psi_bilinear_matrix_columns_loc`
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* :c:data:`psi_bilinear_matrix_values`
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* :c:data:`psi_bilinear_matrix_values`
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* :c:data:`psi_bilinear_matrix_transp_values`
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* :c:data:`psi_bilinear_matrix_transp_values`
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* :c:data:`psi_bilinear_matrix_transp_rows_loc`
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* :c:data:`psi_det_alpha_unique`
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* :c:data:`psi_det_beta_unique`
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* :c:data:`psi_det_sorted`
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* :c:data:`psi_selectors`
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* :c:data:`pt2_e0_denominator`
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* :c:data:`pt2_f`
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* :c:data:`pt2_overlap`
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* :c:data:`qp_max_mem`
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* :c:data:`s2_eig`
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* :c:data:`selection_weight`
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* :c:data:`state_average_weight`
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* :c:data:`threshold_generators`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`run_cipsi`
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* :c:func:`zmq_pt2`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_selection_buffer`
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* :c:func:`delete_selection_buffer`
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* :c:func:`end_parallel_job`
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* :c:func:`fill_h_apply_buffer_no_selection`
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* :c:func:`make_selection_buffer_s2`
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* :c:func:`new_parallel_job`
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* :c:func:`selection_collector`
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* :c:func:`selection_slave_inproc`
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* :c:func:`update_pt2_and_variance_weights`
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* :c:func:`write_double`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`pt2_match_weight`
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* :c:data:`pt2_overlap`
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* :c:data:`threshold_davidson_pt2`
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* :c:data:`variance_match_weight`
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