9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 04:53:32 +01:00
qp2/docs/source/modules/davidson.rst

1916 lines
39 KiB
ReStructuredText
Raw Blame History

This file contains invisible Unicode characters

This file contains invisible Unicode characters that are indistinguishable to humans but may be processed differently by a computer. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

.. _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:: print_energy_components:
File : :file:`davidson/print_e_components.irp.f`
.. code:: fortran
subroutine print_energy_components()
Prints the different components of the energy.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_n_e`
* :c:data:`n_states`
* :c:data:`mo_pseudo_integrals`
* :c:data:`mo_kinetic_integrals`
* :c:data:`mo_num`
* :c:data:`nuclear_repulsion`
* :c:data:`psi_energy`
* :c:data:`one_e_dm_mo_alpha`
Called by:
.. hlist::
:columns: 3
* :c:func:`print_summary`
.. 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`