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qp2/doc/_sources/modules/cipsi.rst.txt
Anthony Scemama b7c7fd7e6f Introduced doc
2019-01-25 14:17:34 +01:00

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.. _module_cipsi:
.. program:: cipsi
.. default-role:: option
=====
cipsi
=====
|CIPSI| algorithm.
The :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` subroutines start with a single
determinant, or with the wave function in the |EZFIO| database if
:option:`determinants read_wf` is |true|.
The :c:func:`run_cipsi` subroutine iteratively:
* Selects the most important determinants from the external space and adds them to the
internal space
* If :option:`determinants s2_eig` is |true|, it adds all the necessary
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
* Diagonalizes |H| in the enlarged internal space
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2`
or deterministically, depending on :option:`perturbation do_pt2`
* Extrapolates the variational energy by fitting
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that
:c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation
of the stochastic |PT2| :cite:`Garniron_2017.2`. Hence, it is a semi-stochastic selection. It
* Selects the most important determinants from the external space and adds them to the
internal space, on the fly with the computation of the PT2 with the stochastic algorithm
presented in :cite:`Garniron_2017.2`.
* If :option:`determinants s2_eig` is |true|, it adds all the necessary
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
* Extrapolates the variational energy by fitting
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
* Diagonalizes |H| in the enlarged internal space
The number of selected determinants at each iteration will be such that the
size of the wave function will double at every iteration. If :option:`determinants
s2_eig` is |true|, then the number of selected determinants will be 1.5x the
current number, and then all the additional determinants will be added.
By default, the program will stop when more than one million determinants have
been selected, or when the |PT2| energy is below :math:`10^{-4}`.
The variational and |PT2| energies of the iterations are stored in the
|EZFIO| database, in the :ref:`iterations` module.
Computation of the |PT2| energy
-------------------------------
At each iteration, the |PT2| energy is computed considering the Epstein-Nesbet
zeroth-order Hamiltonian:
.. math::
E_{\text{PT2}} = \sum_{ \alpha }
\frac{|\langle \Psi_S | \hat{H} | \alpha \rangle|^2}
{E - \langle \alpha | \hat{H} | \alpha \rangle}
where the |kalpha| determinants are generated by applying all the single and
double excitation operators to all the determinants of the wave function
:math:`\Psi_G`.
When the hybrid-deterministic/stochastic algorithm is chosen
(default), :math:`Psi_G = \Psi_S = \Psi`, the full wavefunction expanded in the
internal space.
When the deterministic algorithm is chosen (:option:`perturbation do_pt2`
is set to |false|), :math:`Psi_G` is a truncation of |Psi| using
:option:`determinants threshold_generators`, and :math:`Psi_S` is a truncation
of |Psi| using :option:`determinants threshold_selectors`, and re-weighted
by :math:`1/\langle \Psi_s | \Psi_s \rangle`.
At every iteration, while computing the |PT2|, the variance of the wave
function is also computed:
.. math::
\sigma^2 & = \langle \Psi | \hat{H}^2 | \Psi \rangle -
\langle \Psi | \hat{H} | \Psi \rangle^2 \\
& = \sum_{i \in \text{FCI}}
\langle \Psi | \hat{H} | i \rangle
\langle i | \hat{H} | \Psi \rangle -
\langle \Psi | \hat{H} | \Psi \rangle^2 \\
& = \sum_{ \alpha }
\langle |\Psi | \hat{H} | \alpha \rangle|^2.
The expression of the variance is the same as the expression of the |PT2|, with
a denominator of 1. It measures how far the wave function is from the |FCI|
solution. Note that the absence of denominator in the Heat-Bath selected |CI|
method is selection method by minimization of the variance, whereas |CIPSI| is
a selection method by minimization of the energy.
If :option:`perturbation do_pt2` is set to |false|, then the stochastic
|PT2| is not computed, and an approximate value is obtained from the |CIPSI|
selection. The calculation is faster, but the extrapolated |FCI| value is
less accurate. This way of running the code should be used when the only
goal is to generate a wave function, as for using |CIPSI| wave functions as
trial wave functions of |QMC| calculations for example.
The :command:`PT2` program reads the wave function of the |EZFIO| database
and computes the energy and the |PT2| contribution.
State-averaging
---------------
Extrapolated |FCI| energy
-------------------------
An estimate of the |FCI| energy is computed by extrapolating
.. math::
E=E_\text{FCI} - \alpha\, E_\text{PT2}
This extrapolation is done for all the requested states, and excitation
energies are printed as energy differences between the extrapolated
energies of the excited states and the extrapolated energy of the ground
state.
The extrapolations are given considering the 2 last points, the 3 last points, ...,
the 7 last points. The extrapolated value should be chosen such that the extrpolated
value is stable with the number of points.
Providers
---------
.. c:var:: initialize_pt2_e0_denominator
File : :file:`cipsi/energy.irp.f`
.. code:: fortran
logical :: initialize_pt2_e0_denominator
If true, initialize pt2_E0_denominator
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_e0_denominator`
.. c:var:: nthreads_pt2
File : :file:`cipsi/environment.irp.f`
.. code:: fortran
integer :: nthreads_pt2
Number of threads for Davidson
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
* :c:data:`nproc`
.. c:function:: pt2_collector:
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, &
variance, norm, b, N_)
Needs:
.. hlist::
:columns: 3
* :c:data:`pt2_j`
* :c:data:`pt2_stoch_istate`
* :c:data:`n_states`
* :c:data:`pt2_f`
* :c:data:`pt2_w`
* :c:data:`n_det_generators`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_u`
Called by:
.. hlist::
:columns: 3
* :c:func:`zmq_pt2`
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:`pull_pt2_results`
* :c:func:`sleep`
* :c:func:`sort_selection_buffer`
* :c:func:`wall_time`
.. c:var:: pt2_cw
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_j`
.. c:var:: pt2_e0_denominator
File : :file:`cipsi/energy.irp.f`
.. code:: fortran
double precision, allocatable :: pt2_e0_denominator (N_states)
E0 in the denominator of the PT2
Needs:
.. hlist::
:columns: 3
* :c:data:`barycentric_electronic_energy`
* :c:data:`h0_type`
* :c:data:`initialize_pt2_e0_denominator`
* :c:data:`mpi_master`
* :c:data:`n_states`
* :c:data:`nuclear_repulsion`
* :c:data:`psi_energy`
.. c:var:: pt2_f
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
integer, allocatable :: pt2_f (N_det_generators)
integer :: pt2_n_tasks_max
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_num`
* :c:data:`n_core_orb`
* :c:data:`n_det_generators`
* :c:data:`n_det_selectors`
* :c:data:`n_states`
* :c:data:`psi_det_sorted_gen`
.. c:var:: pt2_j
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
integer, allocatable :: pt2_j (N_det_generators)
integer, allocatable :: pt2_r (N_det_generators)
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_mindetinfirstteeth
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_j`
* :c:data:`pt2_w`
.. c:var:: pt2_n_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_j`
.. c:var:: pt2_n_tasks
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
integer :: pt2_n_tasks
Number of parallel tasks for the Monte Carlo
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_generators`
Needed by:
.. hlist::
:columns: 3
* :c:data:`pt2_j`
.. c:var:: pt2_n_tasks_max
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
integer, allocatable :: pt2_f (N_det_generators)
integer :: pt2_n_tasks_max
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_num`
* :c:data:`n_core_orb`
* :c:data:`n_det_generators`
* :c:data:`n_det_selectors`
* :c:data:`n_states`
* :c:data:`psi_det_sorted_gen`
.. 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_j`
* :c:data:`pt2_w`
.. 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)
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_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_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_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`
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:`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, siz_, res)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:func:`pt2_collector`
* :c:func:`run_pt2_slave`
* :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:func:`pt2_collector`
* :c:func:`run_pt2_slave`
* :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, variance, norm, mat, buf)
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_occ_pattern_hii`
* :c:data:`det_to_occ_pattern`
* :c:data:`selection_weight`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`n_int`
* :c:data:`psi_det_hii`
* :c:data:`do_only_1h1p`
* :c:data:`h0_type`
* :c:data:`psi_det_generators`
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: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:`n_states`
* :c:data:`n_int`
* :c:data:`mo_integrals_map`
* :c:data:`mo_num`
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:
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:`n_states`
* :c:data:`n_int`
* :c:data:`mo_integrals_map`
* :c:data:`mo_num`
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_d2:
File : :file:`cipsi/selection.irp.f`
.. code:: fortran
subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_states`
* :c:data:`n_int`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`splash_pq`
.. c:function:: get_mask_phase:
File : :file:`cipsi/selection.irp.f`
.. code:: fortran
subroutine get_mask_phase(det1, pm, Nint)
Called by:
.. hlist::
:columns: 3
* :c:func:`splash_pq`
.. c:function:: get_phase_bi:
File : :file:`cipsi/selection.irp.f`
.. code:: fortran
double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
.. c:function:: make_selection_buffer_s2:
File : :file:`cipsi/selection_buffer.irp.f`
.. code:: fortran
subroutine make_selection_buffer_s2(b)
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:func:`zmq_pt2`
* :c:func:`zmq_selection`
Calls:
.. hlist::
:columns: 3
* :c:func:`check_mem`
* :c:func:`dsort`
* :c:func:`i8sort`
* :c:func:`occ_pattern_to_dets`
* :c:func:`occ_pattern_to_dets_size`
.. c:function:: merge_selection_buffers:
File : :file:`cipsi/selection_buffer.irp.f`
.. code:: fortran
subroutine merge_selection_buffers(b1, b2)
Merges the selection buffers b1 and b2 into b2
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_pt2_slave`
* :c:func:`run_selection_slave`
Calls:
.. hlist::
:columns: 3
* :c:func:`check_mem`
.. c:function:: past_d1:
File : :file:`cipsi/selection.irp.f`
.. code:: fortran
subroutine past_d1(bannedOrb, p)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`splash_pq`
.. c:function:: past_d2:
File : :file:`cipsi/selection.irp.f`
.. code:: fortran
subroutine past_d2(banned, p, sp)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`splash_pq`
.. c:function:: provide_everything:
File : :file:`cipsi/slave_cipsi.irp.f`
.. code:: fortran
subroutine provide_everything
Needs:
.. hlist::
:columns: 3
* :c:data:`generators_bitmask`
* :c:data:`pt2_stoch_istate`
* :c:data:`psi_selectors`
* :c:data:`psi_det`
* :c:data:`zmq_state`
* :c:data:`psi_coef`
* :c:data:`mpi_master`
* :c:data:`n_det`
* :c:data:`zmq_context`
* :c:data:`n_det_selectors`
* :c:data:`state_average_weight`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`pt2_e0_denominator`
* :c:data:`ci_energy`
* :c:data:`n_states_diag`
* :c:data:`threshold_generators`
* :c:data:`psi_det_sorted_bit`
* :c:data:`n_states`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det_generators`
* :c:data:`psi_det_generators`
* :c:data:`n_int`
* :c:data:`psi_det_generators`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_slave_cipsi`
.. c:function:: pt2_find_sample:
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
integer function pt2_find_sample(v, w)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_generators`
.. c:function:: pt2_find_sample_lr:
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
integer function pt2_find_sample_lr(v, w, l_in, r_in)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_det_generators`
.. c:function:: pt2_slave_inproc:
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
subroutine pt2_slave_inproc(i)
Needs:
.. hlist::
:columns: 3
* :c:data:`pt2_e0_denominator`
Called by:
.. hlist::
:columns: 3
* :c:func:`zmq_pt2`
Calls:
.. hlist::
:columns: 3
* :c:func:`run_pt2_slave`
.. c:function:: pull_pt2_results:
File : :file:`cipsi/run_pt2_slave.irp.f`
.. code:: fortran
subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id, n_tasks, b)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_states`
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:func:`pt2_collector`
.. c:function:: pull_selection_results:
File : :file:`cipsi/run_selection_slave.irp.f`
.. code:: fortran
subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det, N, task_id, ntask)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_states`
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:func:`selection_collector`
.. c:function:: push_pt2_results:
File : :file:`cipsi/run_pt2_slave.irp.f`
.. code:: fortran
subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_states`
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_pt2_slave`
.. c:function:: push_selection_results:
File : :file:`cipsi/run_selection_slave.irp.f`
.. code:: fortran
subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_id, ntask)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_states`
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_selection_slave`
.. c:function:: remove_duplicates_in_selection_buffer:
File : :file:`cipsi/selection_buffer.irp.f`
.. code:: fortran
subroutine remove_duplicates_in_selection_buffer(b)
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:`n_iter`
* :c:data:`psi_energy_with_nucl_rep`
* :c:data:`psi_occ_pattern`
* :c:data:`n_det_max`
* :c:data:`n_states`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det`
* :c:data:`s2_eig`
* :c:data:`do_pt2`
* :c:data:`psi_energy`
* :c:data:`pt2_relative_error`
* :c:data:`ref_bitmask_energy`
* :c:data:`psi_det`
* :c:data:`n_states_diag`
* :c:data:`psi_coef`
* :c:data:`psi_det_sorted`
* :c:data:`pt2_max`
* :c:data:`threshold_generators`
Called by:
.. hlist::
:columns: 3
* :c:func:`fci`
Calls:
.. hlist::
:columns: 3
* :c:func:`check_mem`
* :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:`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:`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_occ_pattern`
* :c:data:`pt2_stoch_istate`
* :c:data:`state_average_weight`
* :c:data:`threshold_generators`
.. 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`
* :c:data:`n_states`
* :c:data:`pt2_f`
* :c:data:`nproc`
Called by:
.. hlist::
:columns: 3
* :c:func:`pt2_slave_inproc`
* :c:func:`run_slave_main`
Calls:
.. hlist::
:columns: 3
* :c:func:`check_mem`
* :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:`push_pt2_results`
* :c:func:`select_connected`
* :c:func:`sleep`
* :c:func:`sort_selection_buffer`
* :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:`psi_det_beta_unique`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
* :c:data:`n_states`
* :c:data:`pt2_f`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`n_int`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_det_sorted`
* :c:data:`psi_det_sorted`
* :c:data:`psi_bilinear_matrix_columns_loc`
* :c:data:`psi_selectors_coef_transp`
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:`merge_selection_buffers`
* :c:func:`push_selection_results`
* :c:func:`select_connected`
* :c:func:`sleep`
* :c:func:`sort_selection_buffer`
.. 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:`read_wf`
* :c:data:`distributed_davidson`
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:`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:`psi_coef`
* :c:data:`mpi_rank`
* :c:data:`zmq_state`
* :c:data:`state_average_weight`
* :c:data:`mpi_master`
* :c:data:`pt2_stoch_istate`
* :c:data:`n_states`
* :c:data:`n_det`
* :c:data:`pt2_e0_denominator`
* :c:data:`n_det_selectors`
* :c:data:`n_det_generators`
* :c:data:`psi_det`
* :c:data:`n_states_diag`
* :c:data:`zmq_context`
* :c:data:`threshold_generators`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_slave_cipsi`
Calls:
.. hlist::
:columns: 3
* :c:func:`davidson_slave_tcp`
* :c:func:`mpi_print`
* :c:func:`omp_set_nested`
* :c:func:`run_pt2_slave`
* :c:func:`run_selection_slave`
* :c:func:`sleep`
* :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:`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:`n_iter`
* :c:data:`psi_energy_with_nucl_rep`
* :c:data:`psi_occ_pattern`
* :c:data:`n_det_max`
* :c:data:`n_states`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det`
* :c:data:`s2_eig`
* :c:data:`psi_energy`
* :c:data:`pt2_relative_error`
* :c:data:`ref_bitmask_energy`
* :c:data:`psi_det`
* :c:data:`n_states_diag`
* :c:data:`psi_coef`
* :c:data:`psi_det_sorted`
* :c:data:`pt2_max`
* :c:data:`threshold_generators`
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:`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:`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_occ_pattern`
* :c:data:`pt2_stoch_istate`
* :c:data:`state_average_weight`
* :c:data:`threshold_generators`
.. c:function:: select_connected:
File : :file:`cipsi/selection.irp.f`
.. code:: fortran
subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
Needs:
.. hlist::
:columns: 3
* :c:data:`generators_bitmask`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`n_int`
* :c:data:`n_generators_bitmask`
* :c:data:`psi_det_generators`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_pt2_slave`
* :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,variance,norm,buf,subset,csubset)
WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_det_beta_unique`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`mo_num`
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
* :c:data:`n_states`
* :c:data:`n_det`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`elec_alpha_num`
* :c:data:`n_det_selectors`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`n_int`
* :c:data:`psi_det_generators`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_det_sorted`
* :c:data:`psi_det_sorted`
* :c:data:`psi_bilinear_matrix_columns_loc`
* :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:`check_mem`
* :c:func:`fill_buffer_double`
* :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, variance, norm)
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:`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`
* :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)
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_selectors_coef_transp`
* :c:data:`n_states`
* :c:data:`psi_det_sorted`
* :c:data:`n_int`
* :c:data:`mo_num`
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)
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`mo_num`
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:`pt2_stoch_istate`
* :c:data:`n_det_generators`
* :c:data:`psi_det_sorted_gen`
Calls:
.. hlist::
:columns: 3
* :c:func:`check_mem`
.. c:function:: zmq_pt2:
File : :file:`cipsi/pt2_stoch_routines.irp.f`
.. code:: fortran
subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_det_sorted`
* :c:data:`pt2_stoch_istate`
* :c:data:`psi_selectors`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`psi_det_alpha_unique`
* :c:data:`pt2_e0_denominator`
* :c:data:`pt2_n_teeth`
* :c:data:`psi_selectors_coef_transp`
* :c:data:`n_det`
* :c:data:`s2_eig`
* :c:data:`pt2_j`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`state_average_weight`
* :c:data:`mo_num`
* :c:data:`nthreads_pt2`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`mo_one_e_integrals`
* :c:data:`elec_alpha_num`
* :c:data:`nproc`
* :c:data:`psi_bilinear_matrix_columns_loc`
* :c:data:`threshold_generators`
* :c:data:`psi_det_beta_unique`
* :c:data:`qp_max_mem`
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
* :c:data:`n_states`
* :c:data:`pt2_f`
* :c:data:`n_det_generators`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`n_int`
* :c:data:`pt2_j`
* :c:data:`psi_det_sorted`
* :c:data:`pt2_w`
* :c:data:`pt2_u`
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:`write_double`
* :c:func:`write_int`
* :c:func:`zmq_selection`
Touches:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :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:`pt2_stoch_istate`
* :c:data:`state_average_weight`
.. c:function:: zmq_selection:
File : :file:`cipsi/zmq_selection.irp.f`
.. code:: fortran
subroutine ZMQ_selection(N_in, pt2, variance, norm)
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_det_sorted`
* :c:data:`psi_selectors`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`n_det`
* :c:data:`psi_bilinear_matrix_columns_loc`
* :c:data:`n_det_selectors`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`state_average_weight`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`pt2_e0_denominator`
* :c:data:`do_pt2`
* :c:data:`nproc`
* :c:data:`s2_eig`
* :c:data:`threshold_generators`
* :c:data:`psi_det_beta_unique`
* :c:data:`qp_max_mem`
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
* :c:data:`n_states`
* :c:data:`pt2_f`
* :c:data:`n_det_generators`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_cipsi`
* :c:func:`zmq_pt2`
Calls:
.. hlist::
:columns: 3
* :c:func:`copy_h_apply_buffer_to_wf`
* :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:`save_wavefunction`
* :c:func:`selection_collector`
* :c:func:`selection_slave_inproc`
* :c:func:`write_double`
Touches:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :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`
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