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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: `davidson_dressed` module should be used. If no dressing is required,
the :ref: `davidson` module should be used, and it has a default zero dressing vector.
The important providers for that module are:
# `psi_energy` `psi_det` `psi_coef` `u_0_H_u_0`
# `psi_energy_two_e` `psi_det` `psi_coef` `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: 8
.. option :: state_following
If |true|, the states are re-ordered to match the input states
Default: False
.. option :: disk_based_davidson
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If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
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Default: True
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.. option :: distributed_davidson
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
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)
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double precision, allocatable :: ci_s2 (N_states_diag)
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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: `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`
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.. c:var :: ci_electronic_energy
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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)
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double precision, allocatable :: ci_s2 (N_states_diag)
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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: `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`
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.. 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
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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)
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double precision, allocatable :: ci_s2 (N_states_diag)
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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: `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 :: 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 |
psi_s2(i) = :math: `\langle \Psi_i |
Needs:
.. hlist ::
:columns: 3
* :c:data: `distributed_davidson`
* :c:data: `n_det`
* :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`
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 |
psi_s2(i) = :math: `\langle \Psi_i |
Needs:
.. hlist ::
:columns: 3
* :c:data: `distributed_davidson`
* :c:data: `n_det`
* :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`
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
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subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag_in,Nint,dressing_state,converged)
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Davidson diagonalization with specific diagonal elements of the H matrix
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
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N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
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Initial guess vectors are not necessarily orthonormal
Needs:
.. hlist ::
:columns: 3
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* :c:data: `psi_bilinear_matrix_order_reverse`
* :c:data: `psi_bilinear_matrix_values`
* :c:data: `nthreads_davidson`
* :c:data: `psi_coef`
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* :c:data: `dressed_column_idx`
* :c:data: `expected_s2`
* :c:data: `s_z`
* :c:data: `n_det`
* :c:data: `dressing_column_h`
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* :c:data: `ezfio_work_dir`
* :c:data: `davidson_sze_max`
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* :c:data: `state_following`
* :c:data: `psi_det_alpha_unique`
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* :c:data: `nuclear_repulsion`
* :c:data: `nproc`
* :c:data: `qp_max_mem`
* :c:data: `disk_based_davidson`
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* :c:data: `s2_eig`
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* :c:data: `psi_det_beta_unique`
* :c:data: `only_expected_s2`
* :c:data: `distributed_davidson`
* :c:data: `n_states`
* :c:data: `n_int`
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Called by:
.. hlist ::
:columns: 3
* :c:func: `davidson_diag_hs2`
Calls:
.. hlist ::
:columns: 3
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* :c:func: `c_f_pointer`
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* :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`
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* :c:func: `mmap`
* :c:func: `munmap`
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* :c:func: `normalize`
* :c:func: `ortho_qr`
* :c:func: `random_number`
* :c:func: `resident_memory`
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* :c:func: `sgemm`
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* :c:func: `wall_time`
* :c:func: `write_double`
* :c:func: `write_int`
* :c:func: `write_time`
Touches:
.. hlist ::
:columns: 3
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* :c:data: `n_states_diag`
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* :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
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* :c:data: `n_states_diag`
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* :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`
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`
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* :c:func: `sleep`
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.. 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: `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: `psi_bilinear_matrix_columns_loc`
Called by:
.. hlist ::
:columns: 3
* :c:func: `davidson_run_slave`
Calls:
.. hlist ::
:columns: 3
* :c:func: `davidson_push_results`
* :c:func: `h_s2_u_0_nstates_openmp_work`
* :c:func: `sleep`
.. c:function :: diagonalize_ci:
File : :file: `davidson/diagonalize_ci.irp.f`
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.. code :: fortran
subroutine diagonalize_CI
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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: `ci_energy`
* :c:data: `ci_electronic_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`
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* :c:data: `ci_electronic_energy`
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* :c:data: `psi_coef`
.. 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_631`
.. 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
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_mono_spin`
.. c:function :: h_s2_u_0_nstates_openmp_work_2:
File : :file: `davidson/u0_h_u0.irp.f_template_631`
.. 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
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_mono_spin`
.. c:function :: h_s2_u_0_nstates_openmp_work_3:
File : :file: `davidson/u0_h_u0.irp.f_template_631`
.. 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
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_mono_spin`
.. c:function :: h_s2_u_0_nstates_openmp_work_4:
File : :file: `davidson/u0_h_u0.irp.f_template_631`
.. 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
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_mono_spin`
.. c:function :: h_s2_u_0_nstates_openmp_work_n_int:
File : :file: `davidson/u0_h_u0.irp.f_template_631`
.. 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
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_mono_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: `n_states_diag`
* :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`
2019-01-25 14:54:22 +01:00
Touches:
.. hlist ::
:columns: 3
* :c:data: `n_states_diag`
2019-01-25 11:39:31 +01:00
.. 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
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_mono`
.. 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
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_mono`
.. 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
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_mono`
.. 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
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_mono`
.. 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
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_mono`
.. 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: `n_states_diag`
* :c:data: `n_states`
* :c:data: `distributed_davidson`
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`
2019-01-25 14:54:22 +01:00
Touches:
.. hlist ::
:columns: 3
* :c:data: `n_states_diag`
2019-01-25 11:39:31 +01:00
.. 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`
