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1859 lines
38 KiB
ReStructuredText
1859 lines
38 KiB
ReStructuredText
.. _module_davidson:
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.. program:: davidson
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.. default-role:: option
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========
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davidson
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========
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Abstract module for Davidson's diagonalization.
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It contains everything required for the Davidson algorithm, dressed or
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not. If a dressing is used, the dressing column should be defined and
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the :ref:`module_davidson_dressed` module should be used. If no dressing
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is required, the :ref:`module_davidson` module should be used, and it
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has a default zero dressing vector.
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The important providers for that module are:
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#. :c:data:`psi_energy` which is the expectation value over the wave
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function (:c:data:`psi_det`, :c:data:`psi_coef`) of the Hamiltonian,
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dressed or not. It uses the general subroutine :c:func:`u_0_H_u_0`.
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#. :c:data:`psi_energy_two_e` which is the expectation value over the
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wave function (:c:data:`psi_det`, :c:data:`psi_coef`) of the standard
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two-electron Coulomb operator. It uses the general routine
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:c:func:`u_0_H_u_0_two_e`.
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EZFIO parameters
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----------------
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.. option:: threshold_davidson
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Thresholds of Davidson's algorithm
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Default: 1.e-10
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.. option:: n_states_diag
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Number of states to consider during the Davdison diagonalization
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Default: 4
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.. option:: davidson_sze_max
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Number of micro-iterations before re-contracting
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Default: 15
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.. option:: state_following
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If |true|, the states are re-ordered to match the input states
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Default: False
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.. option:: disk_based_davidson
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If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
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Default: True
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.. option:: distributed_davidson
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If |true|, use the distributed algorithm
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Default: True
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.. option:: only_expected_s2
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If |true|, use filter out all vectors with bad |S^2| values
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Default: True
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.. option:: n_det_max_full
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Maximum number of determinants where |H| is fully diagonalized
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Default: 1000
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Providers
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---------
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.. c:var:: ci_eigenvectors
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File : :file:`davidson/diagonalize_ci.irp.f`
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.. code:: fortran
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double precision, allocatable :: ci_electronic_energy (N_states_diag)
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double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
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double precision, allocatable :: ci_s2 (N_states_diag)
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Eigenvectors/values of the |CI| matrix
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`diag_algorithm`
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* :c:data:`dressing_column_h`
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* :c:data:`expected_s2`
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* :c:data:`h_matrix_all_dets`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`n_det`
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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:`nthreads_davidson`
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* :c:data:`only_expected_s2`
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* :c:data:`psi_coef`
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* :c:data:`psi_det`
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* :c:data:`s2_eig`
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* :c:data:`s2_matrix_all_dets`
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* :c:data:`threshold_davidson`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ci_energy`
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.. c:var:: ci_electronic_energy
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File : :file:`davidson/diagonalize_ci.irp.f`
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.. code:: fortran
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double precision, allocatable :: ci_electronic_energy (N_states_diag)
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double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
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double precision, allocatable :: ci_s2 (N_states_diag)
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Eigenvectors/values of the |CI| matrix
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`diag_algorithm`
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* :c:data:`dressing_column_h`
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* :c:data:`expected_s2`
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* :c:data:`h_matrix_all_dets`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`n_det`
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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:`nthreads_davidson`
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* :c:data:`only_expected_s2`
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* :c:data:`psi_coef`
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* :c:data:`psi_det`
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* :c:data:`s2_eig`
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* :c:data:`s2_matrix_all_dets`
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* :c:data:`threshold_davidson`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ci_energy`
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.. c:var:: ci_energy
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File : :file:`davidson/diagonalize_ci.irp.f`
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.. code:: fortran
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double precision, allocatable :: ci_energy (N_states_diag)
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:c:data:`n_states` lowest eigenvalues of the |CI| matrix
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ci_electronic_energy`
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* :c:data:`mpi_master`
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* :c:data:`n_det`
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* :c:data:`n_states`
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* :c:data:`n_states_diag`
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* :c:data:`nuclear_repulsion`
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* :c:data:`output_wall_time_0`
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.. c:var:: ci_s2
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File : :file:`davidson/diagonalize_ci.irp.f`
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.. code:: fortran
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double precision, allocatable :: ci_electronic_energy (N_states_diag)
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double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
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double precision, allocatable :: ci_s2 (N_states_diag)
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Eigenvectors/values of the |CI| matrix
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`diag_algorithm`
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* :c:data:`dressing_column_h`
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* :c:data:`expected_s2`
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* :c:data:`h_matrix_all_dets`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`n_det`
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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:`nthreads_davidson`
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* :c:data:`only_expected_s2`
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* :c:data:`psi_coef`
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* :c:data:`psi_det`
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* :c:data:`s2_eig`
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* :c:data:`s2_matrix_all_dets`
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* :c:data:`threshold_davidson`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ci_energy`
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.. c:var:: diag_algorithm
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File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
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.. code:: fortran
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character*(64) :: diag_algorithm
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Diagonalization algorithm (Davidson or Lapack)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`n_det_max_full`
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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:`ci_electronic_energy`
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.. c:var:: dressed_column_idx
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File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
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.. code:: fortran
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integer, allocatable :: dressed_column_idx (N_states)
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Index of the dressed columns
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`n_states`
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* :c:data:`psi_coef`
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.. c:var:: n_states_diag
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File : :file:`davidson/input.irp.f`
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.. code:: fortran
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integer :: n_states_diag
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Number of states to consider during the Davdison diagonalization
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ezfio_filename`
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* :c:data:`mpi_master`
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* :c:data:`n_states`
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* :c:data:`output_wall_time_0`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ci_electronic_energy`
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* :c:data:`ci_energy`
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* :c:data:`psi_energy`
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.. c:var:: nthreads_davidson
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File : :file:`davidson/davidson_parallel.irp.f`
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.. code:: fortran
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integer :: nthreads_davidson
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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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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ci_electronic_energy`
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.. c:var:: psi_energy
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File : :file:`davidson/u0_h_u0.irp.f`
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.. code:: fortran
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double precision, allocatable :: psi_energy (N_states)
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double precision, allocatable :: psi_s2 (N_states)
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psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle`
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psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`distributed_davidson`
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* :c:data:`h_matrix_all_dets`
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* :c:data:`n_det`
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* :c:data:`n_det_max_full`
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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:`psi_coef`
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* :c:data:`psi_det`
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* :c:data:`psi_det_size`
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* :c:data:`s2_matrix_all_dets`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`psi_energy_with_nucl_rep`
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.. c:var:: psi_energy_two_e
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File : :file:`davidson/u0_wee_u0.irp.f`
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.. code:: fortran
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double precision, allocatable :: psi_energy_two_e (N_states)
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Energy of the current wave function
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`psi_coef`
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* :c:data:`psi_det`
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* :c:data:`psi_det_size`
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.. c:var:: psi_energy_with_nucl_rep
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File : :file:`davidson/u0_h_u0.irp.f`
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.. code:: fortran
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double precision, allocatable :: psi_energy_with_nucl_rep (N_states)
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Energy of the wave function with the nuclear repulsion energy.
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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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* :c:data:`nuclear_repulsion`
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* :c:data:`psi_energy`
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.. c:var:: psi_s2
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File : :file:`davidson/u0_h_u0.irp.f`
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.. code:: fortran
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double precision, allocatable :: psi_energy (N_states)
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double precision, allocatable :: psi_s2 (N_states)
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psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle`
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psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`distributed_davidson`
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* :c:data:`h_matrix_all_dets`
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* :c:data:`n_det`
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* :c:data:`n_det_max_full`
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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:`psi_coef`
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* :c:data:`psi_det`
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* :c:data:`psi_det_size`
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* :c:data:`s2_matrix_all_dets`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`psi_energy_with_nucl_rep`
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.. c:var:: threshold_davidson_pt2
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File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
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.. code:: fortran
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double precision :: threshold_davidson_pt2
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Threshold of Davidson's algorithm, using PT2 as a guide
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`threshold_davidson`
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Subroutines / functions
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-----------------------
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.. c:function:: davidson_collector:
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File : :file:`davidson/davidson_parallel.irp.f`
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.. code:: fortran
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subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st)
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Routine collecting the results of the workers in Davidson's algorithm.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`h_s2_u_0_nstates_zmq`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`davidson_pull_results`
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.. c:function:: davidson_diag_hjj_sjj:
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File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
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.. code:: fortran
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subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag_in,Nint,dressing_state,converged)
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Davidson diagonalization with specific diagonal elements of the H matrix
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H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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S2_out : Output : s^2
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dets_in : bitmasks corresponding to determinants
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u_in : guess coefficients on the various states. Overwritten
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on exit
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dim_in : leftmost dimension of u_in
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sze : Number of determinants
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N_st : Number of eigenstates
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N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
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Initial guess vectors are not necessarily orthonormal
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`davidson_sze_max`
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* :c:data:`disk_based_davidson`
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* :c:data:`distributed_davidson`
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* :c:data:`dressed_column_idx`
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* :c:data:`dressing_column_h`
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* :c:data:`expected_s2`
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* :c:data:`ezfio_work_dir`
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* :c:data:`n_det`
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* :c:data:`n_int`
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* :c:data:`nproc`
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* :c:data:`nthreads_davidson`
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* :c:data:`nuclear_repulsion`
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* :c:data:`only_expected_s2`
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* :c:data:`psi_bilinear_matrix_values`
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* :c:data:`psi_bilinear_matrix_order_reverse`
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* :c:data:`psi_coef`
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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:`qp_max_mem`
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* :c:data:`s2_eig`
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* :c:data:`state_following`
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* :c:data:`threshold_davidson`
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* :c:data:`threshold_davidson_from_pt2`
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* :c:data:`threshold_davidson_pt2`
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|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_diag_hs2`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`c_f_pointer`
|
|
* :c:func:`check_mem`
|
|
* :c:func:`dgemm`
|
|
* :c:func:`dswap`
|
|
* :c:func:`h_s2_u_0_nstates_openmp`
|
|
* :c:func:`h_s2_u_0_nstates_zmq`
|
|
* :c:func:`lapack_diag`
|
|
* :c:func:`mmap`
|
|
* :c:func:`munmap`
|
|
* :c:func:`normalize`
|
|
* :c:func:`nullify_small_elements`
|
|
* :c:func:`ortho_qr`
|
|
* :c:func:`ortho_qr_unblocked`
|
|
* :c:func:`random_number`
|
|
* :c:func:`resident_memory`
|
|
* :c:func:`sgemm`
|
|
* :c:func:`write_double`
|
|
* :c:func:`write_int`
|
|
* :c:func:`write_time`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`nthreads_davidson`
|
|
|
|
|
|
.. c:function:: davidson_diag_hs2:
|
|
|
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|
|
File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)
|
|
|
|
|
|
Davidson diagonalization.
|
|
|
|
dets_in : bitmasks corresponding to determinants
|
|
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
|
|
dim_in : leftmost dimension of u_in
|
|
|
|
sze : Number of determinants
|
|
|
|
N_st : Number of eigenstates
|
|
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`dressing_column_h`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`n_int`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ci_electronic_energy`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_diag_hjj_sjj`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`nthreads_davidson`
|
|
|
|
|
|
.. c:function:: davidson_pull_results:
|
|
|
|
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
|
|
|
|
|
|
Pull the results of $H | U \rangle$ on the master.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_states_diag`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_collector`
|
|
|
|
|
|
.. c:function:: davidson_push_results:
|
|
|
|
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id)
|
|
|
|
|
|
Push the results of $H | U \rangle$ from a worker to the master.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_states_diag`
|
|
|
|
|
|
.. c:function:: davidson_push_results_async_recv:
|
|
|
|
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine davidson_push_results_async_recv(zmq_socket_push,sending)
|
|
|
|
|
|
Push the results of $H | U \rangle$ from a worker to the master.
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_slave_work`
|
|
|
|
|
|
.. c:function:: davidson_push_results_async_send:
|
|
|
|
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine davidson_push_results_async_send(zmq_socket_push, v_t, s_t, imin, imax, task_id,sending)
|
|
|
|
|
|
Push the results of $H | U \rangle$ from a worker to the master.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_states_diag`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_slave_work`
|
|
|
|
|
|
.. c:function:: davidson_run_slave:
|
|
|
|
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine davidson_run_slave(thread,iproc)
|
|
|
|
|
|
Slave routine for Davidson's diagonalization.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_states_diag`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_slave_inproc`
|
|
* :c:func:`davidson_slave_tcp`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_slave_work`
|
|
* :c:func:`end_zmq_push_socket`
|
|
* :c:func:`end_zmq_to_qp_run_socket`
|
|
* :c:func:`sleep`
|
|
|
|
|
|
.. c:function:: davidson_slave_inproc:
|
|
|
|
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine davidson_slave_inproc(i)
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_nstates_zmq`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_run_slave`
|
|
|
|
|
|
.. c:function:: davidson_slave_tcp:
|
|
|
|
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine davidson_slave_tcp(i)
|
|
|
|
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_run_slave`
|
|
|
|
|
|
.. c:function:: davidson_slave_work:
|
|
|
|
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mpi_initialized`
|
|
* :c:data:`mpi_rank`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_states_diag`
|
|
* :c:data:`nproc`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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:`ref_bitmask_energy`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_run_slave`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_push_results_async_recv`
|
|
* :c:func:`davidson_push_results_async_send`
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
|
|
|
|
|
.. c:function:: diagonalize_ci:
|
|
|
|
|
|
File : :file:`davidson/diagonalize_ci.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine diagonalize_CI
|
|
|
|
|
|
Replace the coefficients of the |CI| states by the coefficients of the
|
|
eigenstates of the |CI| matrix.
|
|
|
|
Needs:
|
|
|
|
.. 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_states`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`psi_energy`
|
|
|
|
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:`psi_coef`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`psi_energy`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_nstates_openmp:
|
|
|
|
|
|
File : :file:`davidson/u0_h_u0.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
|
|
|
|
|
|
Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$.
|
|
|
|
Assumes that the determinants are in psi_det
|
|
|
|
istart, iend, ishift, istep are used in ZMQ parallelization.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`psi_bilinear_matrix_order_reverse`
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_diag_hjj_sjj`
|
|
* :c:func:`u_0_h_u_0`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`dset_order`
|
|
* :c:func:`dtranspose`
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_nstates_openmp_work:
|
|
|
|
|
|
File : :file:`davidson/u0_h_u0.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t\rangle$ and $s_t = S^2 | u_t\rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`ref_bitmask_energy`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_slave_work`
|
|
* :c:func:`h_s2_u_0_nstates_openmp`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work_2`
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work_3`
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work_4`
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work_n_int`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_nstates_openmp_work_1:
|
|
|
|
|
|
File : :file:`davidson/u0_h_u0.irp.f_template_708`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t\rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`nthreads_davidson`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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:`singles_beta_csc`
|
|
* :c:data:`singles_beta_csc_idx`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_all_spin_singles_1`
|
|
* :c:func:`get_all_spin_singles_and_doubles_1`
|
|
* :c:func:`get_s2`
|
|
* :c:func:`i_h_j_double_alpha_beta`
|
|
* :c:func:`i_h_j_double_spin`
|
|
* :c:func:`i_h_j_single_spin`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_nstates_openmp_work_2:
|
|
|
|
|
|
File : :file:`davidson/u0_h_u0.irp.f_template_708`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t\rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`nthreads_davidson`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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:`singles_beta_csc`
|
|
* :c:data:`singles_beta_csc_idx`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_all_spin_singles_2`
|
|
* :c:func:`get_all_spin_singles_and_doubles_2`
|
|
* :c:func:`get_s2`
|
|
* :c:func:`i_h_j_double_alpha_beta`
|
|
* :c:func:`i_h_j_double_spin`
|
|
* :c:func:`i_h_j_single_spin`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_nstates_openmp_work_3:
|
|
|
|
|
|
File : :file:`davidson/u0_h_u0.irp.f_template_708`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t\rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`nthreads_davidson`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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:`singles_beta_csc`
|
|
* :c:data:`singles_beta_csc_idx`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_all_spin_singles_3`
|
|
* :c:func:`get_all_spin_singles_and_doubles_3`
|
|
* :c:func:`get_s2`
|
|
* :c:func:`i_h_j_double_alpha_beta`
|
|
* :c:func:`i_h_j_double_spin`
|
|
* :c:func:`i_h_j_single_spin`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_nstates_openmp_work_4:
|
|
|
|
|
|
File : :file:`davidson/u0_h_u0.irp.f_template_708`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t\rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`nthreads_davidson`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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:`singles_beta_csc`
|
|
* :c:data:`singles_beta_csc_idx`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_all_spin_singles_4`
|
|
* :c:func:`get_all_spin_singles_and_doubles_4`
|
|
* :c:func:`get_s2`
|
|
* :c:func:`i_h_j_double_alpha_beta`
|
|
* :c:func:`i_h_j_double_spin`
|
|
* :c:func:`i_h_j_single_spin`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_nstates_openmp_work_n_int:
|
|
|
|
|
|
File : :file:`davidson/u0_h_u0.irp.f_template_708`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t\rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`nthreads_davidson`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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:`singles_beta_csc`
|
|
* :c:data:`singles_beta_csc_idx`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_all_spin_singles_and_doubles_n_int`
|
|
* :c:func:`get_all_spin_singles_n_int`
|
|
* :c:func:`get_s2`
|
|
* :c:func:`i_h_j_double_alpha_beta`
|
|
* :c:func:`i_h_j_double_spin`
|
|
* :c:func:`i_h_j_single_spin`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_nstates_zmq:
|
|
|
|
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
|
|
|
|
|
|
Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$
|
|
|
|
n : number of determinants
|
|
|
|
H_jj : array of $\langle j | H | j \rangle$
|
|
|
|
S2_jj : array of $\langle j | S^2 | j \rangle$
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mpi_initialized`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_states_diag`
|
|
* :c:data:`nproc`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_reverse`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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:`ref_bitmask_energy`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_diag_hjj_sjj`
|
|
* :c:func:`u_0_h_u_0`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`davidson_collector`
|
|
* :c:func:`davidson_slave_inproc`
|
|
* :c:func:`dset_order`
|
|
* :c:func:`dtranspose`
|
|
* :c:func:`end_parallel_job`
|
|
* :c:func:`new_parallel_job`
|
|
* :c:func:`omp_set_nested`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_two_e_nstates_openmp:
|
|
|
|
|
|
File : :file:`davidson/u0_wee_u0.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_0,N_st,sze)
|
|
|
|
|
|
Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$
|
|
|
|
Assumes that the determinants are in psi_det
|
|
|
|
istart, iend, ishift, istep are used in ZMQ parallelization.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`psi_bilinear_matrix_order_reverse`
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`u_0_h_u_0_two_e`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`dset_order`
|
|
* :c:func:`dtranspose`
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work:
|
|
|
|
|
|
File : :file:`davidson/u0_wee_u0.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t\rangle$ and $s_t = S^2 | u_t\rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`ref_bitmask_energy`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1`
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2`
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3`
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4`
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_1:
|
|
|
|
|
|
File : :file:`davidson/u0_wee_u0.irp.f_template_457`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_two_e_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t \rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`nthreads_davidson`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_all_spin_singles_1`
|
|
* :c:func:`get_all_spin_singles_and_doubles_1`
|
|
* :c:func:`get_s2`
|
|
* :c:func:`i_h_j_double_alpha_beta`
|
|
* :c:func:`i_h_j_double_spin`
|
|
* :c:func:`i_wee_j_single`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_2:
|
|
|
|
|
|
File : :file:`davidson/u0_wee_u0.irp.f_template_457`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_two_e_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t \rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`nthreads_davidson`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_all_spin_singles_2`
|
|
* :c:func:`get_all_spin_singles_and_doubles_2`
|
|
* :c:func:`get_s2`
|
|
* :c:func:`i_h_j_double_alpha_beta`
|
|
* :c:func:`i_h_j_double_spin`
|
|
* :c:func:`i_wee_j_single`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_3:
|
|
|
|
|
|
File : :file:`davidson/u0_wee_u0.irp.f_template_457`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_two_e_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t \rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`nthreads_davidson`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_all_spin_singles_3`
|
|
* :c:func:`get_all_spin_singles_and_doubles_3`
|
|
* :c:func:`get_s2`
|
|
* :c:func:`i_h_j_double_alpha_beta`
|
|
* :c:func:`i_h_j_double_spin`
|
|
* :c:func:`i_wee_j_single`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_4:
|
|
|
|
|
|
File : :file:`davidson/u0_wee_u0.irp.f_template_457`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_two_e_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t \rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`nthreads_davidson`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|
* :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`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_all_spin_singles_4`
|
|
* :c:func:`get_all_spin_singles_and_doubles_4`
|
|
* :c:func:`get_s2`
|
|
* :c:func:`i_h_j_double_alpha_beta`
|
|
* :c:func:`i_h_j_double_spin`
|
|
* :c:func:`i_wee_j_single`
|
|
|
|
|
|
.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_n_int:
|
|
|
|
|
|
File : :file:`davidson/u0_wee_u0.irp.f_template_457`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine H_S2_u_0_two_e_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
|
|
|
|
|
|
Computes $v_t = H | u_t \rangle$ and $s_t = S^2 | u_t \rangle$
|
|
|
|
Default should be 1,N_det,0,1
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_int`
|
|
* :c:data:`nthreads_davidson`
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
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* :c:data:`psi_bilinear_matrix_transp_rows_loc`
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* :c:data:`psi_bilinear_matrix_transp_values`
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* :c:data:`psi_bilinear_matrix_values`
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* :c:data:`psi_det_alpha_unique`
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* :c:data:`psi_det_beta_unique`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`h_s2_u_0_two_e_nstates_openmp_work`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`get_all_spin_singles_and_doubles_n_int`
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* :c:func:`get_all_spin_singles_n_int`
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* :c:func:`get_s2`
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* :c:func:`i_h_j_double_alpha_beta`
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* :c:func:`i_h_j_double_spin`
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* :c:func:`i_wee_j_single`
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.. c:function:: print_energy_components:
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File : :file:`davidson/print_e_components.irp.f`
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.. code:: fortran
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subroutine print_energy_components()
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Prints the different components of the energy.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_integrals_n_e`
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* :c:data:`mo_kinetic_integrals`
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* :c:data:`mo_num`
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* :c:data:`mo_pseudo_integrals`
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* :c:data:`n_states`
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* :c:data:`nuclear_repulsion`
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* :c:data:`one_e_dm_mo_alpha`
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* :c:data:`psi_energy`
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.. c:function:: u_0_h_u_0:
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File : :file:`davidson/u0_h_u0.irp.f`
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.. code:: fortran
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subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
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Computes $E_0 = \frac{\langle u_0 | H | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
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and $S_0 = \frac{\langle u_0 | S^2 | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
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n : number of determinants
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`distributed_davidson`
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* :c:data:`h_matrix_all_dets`
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* :c:data:`n_det_max_full`
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* :c:data:`n_states_diag`
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* :c:data:`s2_matrix_all_dets`
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Called by:
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.. hlist::
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:columns: 3
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* :c:data:`psi_energy`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`h_s2_u_0_nstates_openmp`
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* :c:func:`h_s2_u_0_nstates_zmq`
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.. c:function:: u_0_h_u_0_two_e:
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File : :file:`davidson/u0_wee_u0.irp.f`
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.. code:: fortran
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subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
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Computes $E_0 = \frac{ \langle u_0 | H | u_0\rangle}{\langle u_0 | u_0 \rangle}$.
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n : number of determinants
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Called by:
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.. hlist::
|
|
:columns: 3
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* :c:data:`psi_energy_two_e`
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Calls:
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.. hlist::
|
|
:columns: 3
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* :c:func:`h_s2_u_0_two_e_nstates_openmp`
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.. c:function:: zmq_get_n_states_diag:
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File : :file:`davidson/davidson_parallel.irp.f`
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.. code:: fortran
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integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
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Get N_states_diag from the qp_run scheduler
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Needs:
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|
.. hlist::
|
|
:columns: 3
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|
* :c:data:`mpi_master`
|
|
* :c:data:`n_states_diag`
|
|
* :c:data:`zmq_state`
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Touches:
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|
.. hlist::
|
|
:columns: 3
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|
* :c:data:`n_states_diag`
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.. c:function:: zmq_put_n_states_diag:
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File : :file:`davidson/davidson_parallel.irp.f`
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.. code:: fortran
|
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|
|
integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
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|
|
Put N_states_diag on the qp_run scheduler
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|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_states_diag`
|
|
* :c:data:`zmq_state`
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