mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-28 22:25:39 +01:00
1882 lines
38 KiB
ReStructuredText
1882 lines
38 KiB
ReStructuredText
|
.. _module_davidson:
|
|||
|
|
|
|||
|
|
.. program:: davidson
|
|||
|
|
|
|||
|
|
.. default-role:: option
|
|||
|
|
|
|||
|
|
========
|
|||
|
|
davidson
|
|||
|
|
========
|
|||
|
|
|
|||
|
|
Abstract module for Davidson's diagonalization.
|
|||
|
|
It contains everything required for the Davidson algorithm, dressed or
|
|||
|
|
not. If a dressing is used, the dressing column should be defined and
|
|||
|
|
the :ref:`module_davidson_dressed` module should be used. If no dressing
|
|||
|
|
is required, the :ref:`module_davidson` module should be used, and it
|
|||
|
|
has a default zero dressing vector.
|
|||
|
|
|
|||
|
|
The important providers for that module are:
|
|||
|
|
|
|||
|
|
#. :c:data:`psi_energy` which is the expectation value over the wave
|
|||
|
|
function (:c:data:`psi_det`, :c:data:`psi_coef`) of the Hamiltonian,
|
|||
|
|
dressed or not. It uses the general subroutine :c:func:`u_0_H_u_0`.
|
|||
|
|
|
|||
|
|
#. :c:data:`psi_energy_two_e` which is the expectation value over the
|
|||
|
|
wave function (:c:data:`psi_det`, :c:data:`psi_coef`) of the standard
|
|||
|
|
two-electron Coulomb operator. It uses the general routine
|
|||
|
|
:c:func:`u_0_H_u_0_two_e`.
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
EZFIO parameters
|
|||
|
|
----------------
|
|||
|
|
|
|||
|
|
.. option:: threshold_davidson
|
|||
|
|
|
|||
|
|
Thresholds of Davidson's algorithm
|
|||
|
|
|
|||
|
|
Default: 1.e-10
|
|||
|
|
|
|||
|
|
.. option:: n_states_diag
|
|||
|
|
|
|||
|
|
Number of states to consider during the Davdison diagonalization
|
|||
|
|
|
|||
|
|
Default: 4
|
|||
|
|
|
|||
|
|
.. option:: davidson_sze_max
|
|||
|
|
|
|||
|
|
Number of micro-iterations before re-contracting
|
|||
|
|
|
|||
|
|
Default: 15
|
|||
|
|
|
|||
|
|
.. option:: state_following
|
|||
|
|
|
|||
|
|
If |true|, the states are re-ordered to match the input states
|
|||
|
|
|
|||
|
|
Default: False
|
|||
|
|
|
|||
|
|
.. option:: disk_based_davidson
|
|||
|
|
|
|||
|
|
If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
|
|||
|
|
|
|||
|
|
Default: True
|
|||
|
|
|
|||
|
|
.. option:: distributed_davidson
|
|||
|
|
|
|||
|
|
If |true|, use the distributed algorithm
|
|||
|
|
|
|||
|
|
Default: True
|
|||
|
|
|
|||
|
|
.. option:: only_expected_s2
|
|||
|
|
|
|||
|
|
If |true|, use filter out all vectors with bad |S^2| values
|
|||
|
|
|
|||
|
|
Default: True
|
|||
|
|
|
|||
|
|
.. option:: n_det_max_full
|
|||
|
|
|
|||
|
|
Maximum number of determinants where |H| is fully diagonalized
|
|||
|
|
|
|||
|
|
Default: 1000
|
|||
|
|
|
|||
|
|
|
|||
|
|
Providers
|
|||
|
|
---------
|
|||
|
|
|
|||
|
|
.. c:var:: ci_eigenvectors
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/diagonalize_ci.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
double precision, allocatable :: ci_electronic_energy (N_states_diag)
|
|||
|
|
double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
|
|||
|
|
double precision, allocatable :: ci_s2 (N_states_diag)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Eigenvectors/values of the |CI| matrix
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`diag_algorithm`
|
|||
|
|
* :c:data:`dressing_column_h`
|
|||
|
|
* :c:data:`expected_s2`
|
|||
|
|
* :c:data:`h_matrix_all_dets`
|
|||
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`only_expected_s2`
|
|||
|
|
* :c:data:`psi_coef`
|
|||
|
|
* :c:data:`psi_det`
|
|||
|
|
* :c:data:`s2_eig`
|
|||
|
|
* :c:data:`s2_matrix_all_dets`
|
|||
|
|
* :c:data:`s_z`
|
|||
|
|
* :c:data:`threshold_davidson`
|
|||
|
|
|
|||
|
|
Needed by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`ci_energy`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: ci_electronic_energy
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/diagonalize_ci.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
double precision, allocatable :: ci_electronic_energy (N_states_diag)
|
|||
|
|
double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
|
|||
|
|
double precision, allocatable :: ci_s2 (N_states_diag)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Eigenvectors/values of the |CI| matrix
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`diag_algorithm`
|
|||
|
|
* :c:data:`dressing_column_h`
|
|||
|
|
* :c:data:`expected_s2`
|
|||
|
|
* :c:data:`h_matrix_all_dets`
|
|||
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`only_expected_s2`
|
|||
|
|
* :c:data:`psi_coef`
|
|||
|
|
* :c:data:`psi_det`
|
|||
|
|
* :c:data:`s2_eig`
|
|||
|
|
* :c:data:`s2_matrix_all_dets`
|
|||
|
|
* :c:data:`s_z`
|
|||
|
|
* :c:data:`threshold_davidson`
|
|||
|
|
|
|||
|
|
Needed by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`ci_energy`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: ci_energy
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/diagonalize_ci.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
double precision, allocatable :: ci_energy (N_states_diag)
|
|||
|
|
|
|||
|
|
|
|||
|
|
:c:data:`n_states` lowest eigenvalues of the |CI| matrix
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`ci_electronic_energy`
|
|||
|
|
* :c:data:`mpi_master`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
* :c:data:`nuclear_repulsion`
|
|||
|
|
* :c:data:`output_wall_time_0`
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: ci_s2
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/diagonalize_ci.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
double precision, allocatable :: ci_electronic_energy (N_states_diag)
|
|||
|
|
double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
|
|||
|
|
double precision, allocatable :: ci_s2 (N_states_diag)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Eigenvectors/values of the |CI| matrix
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`diag_algorithm`
|
|||
|
|
* :c:data:`dressing_column_h`
|
|||
|
|
* :c:data:`expected_s2`
|
|||
|
|
* :c:data:`h_matrix_all_dets`
|
|||
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`only_expected_s2`
|
|||
|
|
* :c:data:`psi_coef`
|
|||
|
|
* :c:data:`psi_det`
|
|||
|
|
* :c:data:`s2_eig`
|
|||
|
|
* :c:data:`s2_matrix_all_dets`
|
|||
|
|
* :c:data:`s_z`
|
|||
|
|
* :c:data:`threshold_davidson`
|
|||
|
|
|
|||
|
|
Needed by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`ci_energy`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: davidson_criterion
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/parameters.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
character(64) :: davidson_criterion
|
|||
|
|
|
|||
|
|
|
|||
|
|
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: diag_algorithm
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
character*(64) :: diag_algorithm
|
|||
|
|
|
|||
|
|
|
|||
|
|
Diagonalization algorithm (Davidson or Lapack)
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_det_max_full`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
|
|||
|
|
Needed by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`ci_electronic_energy`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: dressed_column_idx
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
integer, allocatable :: dressed_column_idx (N_states)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Index of the dressed columns
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`psi_coef`
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: n_states_diag
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/input.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
integer :: n_states_diag
|
|||
|
|
|
|||
|
|
|
|||
|
|
Number of states to consider during the Davdison diagonalization
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`ezfio_filename`
|
|||
|
|
* :c:data:`mpi_master`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`output_wall_time_0`
|
|||
|
|
|
|||
|
|
Needed by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`ci_electronic_energy`
|
|||
|
|
* :c:data:`ci_energy`
|
|||
|
|
* :c:data:`psi_energy`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: nthreads_davidson
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
integer :: nthreads_davidson
|
|||
|
|
|
|||
|
|
|
|||
|
|
Number of threads for Davidson
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`mpi_master`
|
|||
|
|
* :c:data:`nproc`
|
|||
|
|
|
|||
|
|
Needed by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`ci_electronic_energy`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: psi_energy
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/u0_h_u0.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
double precision, allocatable :: psi_energy (N_states)
|
|||
|
|
double precision, allocatable :: psi_s2 (N_states)
|
|||
|
|
|
|||
|
|
|
|||
|
|
psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle`
|
|||
|
|
|
|||
|
|
psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle`
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`distributed_davidson`
|
|||
|
|
* :c:data:`h_matrix_all_dets`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_det_max_full`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
* :c:data:`psi_coef`
|
|||
|
|
* :c:data:`psi_det`
|
|||
|
|
* :c:data:`psi_det_size`
|
|||
|
|
* :c:data:`s2_matrix_all_dets`
|
|||
|
|
|
|||
|
|
Needed by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`psi_energy_two_e`
|
|||
|
|
* :c:data:`psi_energy_with_nucl_rep`
|
|||
|
|
* :c:data:`pt2_e0_denominator`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: psi_energy_two_e
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/u0_wee_u0.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
double precision, allocatable :: psi_energy_two_e (N_states)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Energy of the current wave function
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`psi_coef`
|
|||
|
|
* :c:data:`psi_det`
|
|||
|
|
* :c:data:`psi_det_size`
|
|||
|
|
* :c:data:`psi_energy`
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: psi_energy_with_nucl_rep
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/u0_h_u0.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
double precision, allocatable :: psi_energy_with_nucl_rep (N_states)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Energy of the wave function with the nuclear repulsion energy.
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`nuclear_repulsion`
|
|||
|
|
* :c:data:`psi_energy`
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:var:: psi_s2
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/u0_h_u0.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
double precision, allocatable :: psi_energy (N_states)
|
|||
|
|
double precision, allocatable :: psi_s2 (N_states)
|
|||
|
|
|
|||
|
|
|
|||
|
|
psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle`
|
|||
|
|
|
|||
|
|
psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle`
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`distributed_davidson`
|
|||
|
|
* :c:data:`h_matrix_all_dets`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_det_max_full`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
* :c:data:`psi_coef`
|
|||
|
|
* :c:data:`psi_det`
|
|||
|
|
* :c:data:`psi_det_size`
|
|||
|
|
* :c:data:`s2_matrix_all_dets`
|
|||
|
|
|
|||
|
|
Needed by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`psi_energy_two_e`
|
|||
|
|
* :c:data:`psi_energy_with_nucl_rep`
|
|||
|
|
* :c:data:`pt2_e0_denominator`
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Subroutines / functions
|
|||
|
|
-----------------------
|
|||
|
|
|
|||
|
|
.. c:function:: davidson_collector:
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Routine collecting the results of the workers in Davidson's algorithm.
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
|
|||
|
|
Called by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:func:`h_s2_u_0_nstates_zmq`
|
|||
|
|
|
|||
|
|
Calls:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:func:`davidson_pull_results`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:function:: davidson_converged:
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/parameters.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
|
|||
|
|
|
|||
|
|
|
|||
|
|
True if the Davidson algorithm is converged
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`threshold_davidson`
|
|||
|
|
* :c:data:`davidson_criterion`
|
|||
|
|
|
|||
|
|
Called by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:func:`davidson_diag_hjj_sjj`
|
|||
|
|
|
|||
|
|
Calls:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:func:`cpu_time`
|
|||
|
|
* :c:func:`wall_time`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:function:: davidson_diag_hjj_sjj:
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
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)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
|||
|
|
|
|||
|
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
|||
|
|
|
|||
|
|
S2_out : Output : s^2
|
|||
|
|
|
|||
|
|
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
|
|||
|
|
|
|||
|
|
N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
|
|||
|
|
|
|||
|
|
Initial guess vectors are not necessarily orthonormal
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_reverse`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_coef`
|
|||
|
|
* :c:data:`dressed_column_idx`
|
|||
|
|
* :c:data:`expected_s2`
|
|||
|
|
* :c:data:`s_z`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`dressing_column_h`
|
|||
|
|
* :c:data:`ezfio_work_dir`
|
|||
|
|
* :c:data:`davidson_sze_max`
|
|||
|
|
* :c:data:`state_following`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`nuclear_repulsion`
|
|||
|
|
* :c:data:`nproc`
|
|||
|
|
* :c:data:`qp_max_mem`
|
|||
|
|
* :c:data:`disk_based_davidson`
|
|||
|
|
* :c:data:`s2_eig`
|
|||
|
|
* :c:data:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`only_expected_s2`
|
|||
|
|
* :c:data:`distributed_davidson`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
|
|||
|
|
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:`cpu_time`
|
|||
|
|
* :c:func:`davidson_converged`
|
|||
|
|
* :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:`ortho_qr`
|
|||
|
|
* :c:func:`random_number`
|
|||
|
|
* :c:func:`resident_memory`
|
|||
|
|
* :c:func:`sgemm`
|
|||
|
|
* :c:func:`wall_time`
|
|||
|
|
* :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:
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
|
|||
|
|
|
|||
|
|
.. 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`
|
|||
|
|
|
|||
|
|
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_states_diag`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
|
|||
|
|
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_states_diag`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. 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_states_diag`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
|
|||
|
|
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_states_diag`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
|
|||
|
|
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)
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Called by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:func:`run_slave_main`
|
|||
|
|
|
|||
|
|
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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`mpi_rank`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`mpi_initialized`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`nproc`
|
|||
|
|
* :c:data:`ref_bitmask_energy`
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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:`psi_coef`
|
|||
|
|
* :c:data:`ci_electronic_energy`
|
|||
|
|
* :c:data:`n_states`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`ci_electronic_energy`
|
|||
|
|
* :c:data:`psi_energy`
|
|||
|
|
* :c:data:`ci_energy`
|
|||
|
|
* :c:data:`ci_electronic_energy`
|
|||
|
|
* :c:data:`psi_energy`
|
|||
|
|
|
|||
|
|
Called by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:func:`remove_small_contributions`
|
|||
|
|
* :c:func:`run_cipsi`
|
|||
|
|
* :c:func:`run_stochastic_cipsi`
|
|||
|
|
|
|||
|
|
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:`psi_bilinear_matrix_order_reverse`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
|
|||
|
|
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:`ref_bitmask_energy`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
|
|||
|
|
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_645`
|
|||
|
|
|
|||
|
|
.. 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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|||
|
|
* :c:data:`singles_beta_csc`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`singles_beta_csc_idx`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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_645`
|
|||
|
|
|
|||
|
|
.. 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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|||
|
|
* :c:data:`singles_beta_csc`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`singles_beta_csc_idx`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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_645`
|
|||
|
|
|
|||
|
|
.. 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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|||
|
|
* :c:data:`singles_beta_csc`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`singles_beta_csc_idx`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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_645`
|
|||
|
|
|
|||
|
|
.. 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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|||
|
|
* :c:data:`singles_beta_csc`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`singles_beta_csc_idx`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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_645`
|
|||
|
|
|
|||
|
|
.. 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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|||
|
|
* :c:data:`singles_beta_csc`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`singles_beta_csc_idx`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_reverse`
|
|||
|
|
* :c:data:`mpi_initialized`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`nproc`
|
|||
|
|
* :c:data:`ref_bitmask_energy`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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:`psi_bilinear_matrix_order_reverse`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
|
|||
|
|
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:`ref_bitmask_energy`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
|
|||
|
|
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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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:`psi_det_beta_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
|||
|
|
* :c:data:`psi_det_alpha_unique`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
|||
|
|
* :c:data:`n_det`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_transp_values`
|
|||
|
|
* :c:data:`nthreads_davidson`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_values`
|
|||
|
|
* :c:data:`n_int`
|
|||
|
|
* :c:data:`psi_bilinear_matrix_columns_loc`
|
|||
|
|
|
|||
|
|
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_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_wee_j_single`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:function:: u_0_h_u_0:
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/u0_h_u0.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Computes $E_0 = \frac{\langle u_0 | H | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
|
|||
|
|
|
|||
|
|
and $S_0 = \frac{\langle u_0 | S^2 | u_0 \rangle}{\langle u_0 | u_0 \rangle}$
|
|||
|
|
|
|||
|
|
n : number of determinants
|
|||
|
|
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`h_matrix_all_dets`
|
|||
|
|
* :c:data:`s2_matrix_all_dets`
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
* :c:data:`distributed_davidson`
|
|||
|
|
* :c:data:`n_det_max_full`
|
|||
|
|
|
|||
|
|
Called by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`psi_energy`
|
|||
|
|
|
|||
|
|
Calls:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:func:`h_s2_u_0_nstates_openmp`
|
|||
|
|
* :c:func:`h_s2_u_0_nstates_zmq`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:function:: u_0_h_u_0_two_e:
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/u0_wee_u0.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Computes $E_0 = \frac{ \langle u_0 | H | u_0\rangle}{\langle u_0 | u_0 \rangle}$.
|
|||
|
|
|
|||
|
|
n : number of determinants
|
|||
|
|
|
|||
|
|
|
|||
|
|
Called by:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`psi_energy_two_e`
|
|||
|
|
|
|||
|
|
Calls:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:func:`h_s2_u_0_two_e_nstates_openmp`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:function:: zmq_get_n_states_diag:
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Get N_states_diag from the qp_run scheduler
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
* :c:data:`zmq_state`
|
|||
|
|
* :c:data:`mpi_master`
|
|||
|
|
|
|||
|
|
Touches:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
|
|||
|
|
|
|||
|
|
.. c:function:: zmq_put_n_states_diag:
|
|||
|
|
|
|||
|
|
|
|||
|
|
File : :file:`davidson/davidson_parallel.irp.f`
|
|||
|
|
|
|||
|
|
.. code:: fortran
|
|||
|
|
|
|||
|
|
integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Put N_states_diag on the qp_run scheduler
|
|||
|
|
|
|||
|
|
Needs:
|
|||
|
|
|
|||
|
|
.. hlist::
|
|||
|
|
:columns: 3
|
|||
|
|
|
|||
|
|
* :c:data:`n_states_diag`
|
|||
|
|
* :c:data:`zmq_state`
|
|||
|
|
|