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QuantumPackage/docs/source/modules/davidson.rst

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.. _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:`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:`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:`threshold_davidson`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ci_energy`
.. 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_with_nucl_rep`
.. 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: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_with_nucl_rep`
.. c:var:: threshold_davidson_pt2
File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
.. code:: fortran
double precision :: threshold_davidson_pt2
Threshold of Davidson's algorithm, using PT2 as a guide
Needs:
.. hlist::
:columns: 3
* :c:data:`threshold_davidson`
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_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:`davidson_sze_max`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`dressed_column_idx`
* :c:data:`dressing_column_h`
* :c:data:`expected_s2`
* :c:data:`ezfio_work_dir`
* :c:data:`n_det`
* :c:data:`n_int`
* :c:data:`nproc`
* :c:data:`nthreads_davidson`
* :c:data:`nuclear_repulsion`
* :c:data:`only_expected_s2`
* :c:data:`psi_bilinear_matrix_values`
* :c:data:`psi_bilinear_matrix_order_reverse`
* :c:data:`psi_coef`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_det_beta_unique`
* :c:data:`qp_max_mem`
* :c:data:`s2_eig`
* :c:data:`state_following`
* :c:data:`threshold_davidson`
* :c:data:`threshold_davidson_from_pt2`
* :c:data:`threshold_davidson_pt2`
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:
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`
* :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`
* :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_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:`mo_kinetic_integrals`
* :c:data:`mo_num`
* :c:data:`mo_pseudo_integrals`
* :c:data:`n_states`
* :c:data:`nuclear_repulsion`
* :c:data:`one_e_dm_mo_alpha`
* :c:data:`psi_energy`
.. 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:`distributed_davidson`
* :c:data:`h_matrix_all_dets`
* :c:data:`n_det_max_full`
* :c:data:`n_states_diag`
* :c:data:`s2_matrix_all_dets`
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:`mpi_master`
* :c:data:`n_states_diag`
* :c:data:`zmq_state`
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`
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