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https://github.com/LCPQ/quantum_package
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721 lines
14 KiB
ReStructuredText
721 lines
14 KiB
ReStructuredText
.. _davidson:
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.. program:: davidson
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.. default-role:: option
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========
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davidson
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========
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Abstract module for Davidson's diagonalization.
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It contains everything required for the Davidson algorithm, dressed or not. If
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a dressing is used, the dressing column should be defined and the
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:ref:`davidson_dressed` module should be used. If no dressing is required,
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the :ref:`davidson` module should be used, and it has a default zero dressing vector.
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The important providers for that module are:
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# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`.
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# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`.
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EZFIO parameters
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----------------
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.. option:: threshold_davidson
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Thresholds of Davidson's algorithm
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Default: 1.e-10
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.. option:: n_states_diag
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Number of states to consider during the Davdison diagonalization
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Default: 4
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.. option:: davidson_sze_max
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Number of micro-iterations before re-contracting
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Default: 8
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.. option:: state_following
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If |true|, the states are re-ordered to match the input states
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Default: False
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.. option:: disk_based_davidson
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If |true|, disk space is used to store the vectors
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Default: False
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.. option:: distributed_davidson
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If |true|, use the distributed algorithm
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Default: True
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.. option:: only_expected_s2
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If |true|, use filter out all vectors with bad |S^2| values
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Default: True
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Providers
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---------
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.. c:var:: ci_eigenvectors
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.. code:: text
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double precision, allocatable :: ci_electronic_energy (N_states_diag)
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double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
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double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag)
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File: :file:`diagonalize_ci.irp.f`
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Eigenvectors/values of the |CI| matrix
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.. c:var:: ci_eigenvectors_s2
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.. code:: text
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double precision, allocatable :: ci_electronic_energy (N_states_diag)
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double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
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double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag)
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File: :file:`diagonalize_ci.irp.f`
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Eigenvectors/values of the |CI| matrix
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.. c:var:: ci_electronic_energy
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.. code:: text
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double precision, allocatable :: ci_electronic_energy (N_states_diag)
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double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
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double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag)
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File: :file:`diagonalize_ci.irp.f`
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Eigenvectors/values of the |CI| matrix
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.. c:var:: ci_energy
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.. code:: text
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double precision, allocatable :: ci_energy (N_states_diag)
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File: :file:`diagonalize_ci.irp.f`
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:c:data:`n_states` lowest eigenvalues of the |CI| matrix
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.. c:var:: davidson_criterion
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.. code:: text
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character(64) :: davidson_criterion
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File: :file:`parameters.irp.f`
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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.. c:var:: dressed_column_idx
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.. code:: text
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integer, allocatable :: dressed_column_idx (N_states)
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File: :file:`diagonalization_hs2_dressed.irp.f`
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Index of the dressed columns
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.. c:var:: n_states_diag
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.. code:: text
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integer :: n_states_diag
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File: :file:`input.irp.f`
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Number of states to consider during the Davdison diagonalization
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.. c:var:: nthreads_davidson
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.. code:: text
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integer :: nthreads_davidson
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File: :file:`davidson_parallel.irp.f`
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Number of threads for Davidson
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.. c:var:: psi_energy
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.. code:: text
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double precision, allocatable :: psi_energy (N_states)
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File: :file:`u0_h_u0.irp.f`
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Electronic energy of the current wave function
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.. c:var:: psi_energy_two_e
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.. code:: text
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double precision, allocatable :: psi_energy_two_e (N_states)
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File: :file:`u0_wee_u0.irp.f`
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Energy of the current wave function
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.. c:var:: psi_energy_with_nucl_rep
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.. code:: text
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double precision, allocatable :: psi_energy_with_nucl_rep (N_states)
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File: :file:`u0_h_u0.irp.f`
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Energy of the wave function with the nuclear repulsion energy.
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Subroutines / functions
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-----------------------
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.. c:function:: davidson_collector
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.. code:: text
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subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st)
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File: :file:`davidson_parallel.irp.f`
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Routine collecting the results of the workers in Davidson's algorithm.
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.. c:function:: davidson_converged
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.. code:: text
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subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
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File: :file:`parameters.irp.f`
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True if the Davidson algorithm is converged
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.. c:function:: davidson_diag_hjj_sjj
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.. code:: text
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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,Nint,dressing_state,converged)
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File: :file:`diagonalization_hs2_dressed.irp.f`
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Davidson diagonalization with specific diagonal elements of the H matrix
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H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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S2_out : Output : s^2
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dets_in : bitmasks corresponding to determinants
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u_in : guess coefficients on the various states. Overwritten on exit
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dim_in : leftmost dimension of u_in
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sze : Number of determinants
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N_st : Number of eigenstates
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N_st_diag : Number of states in which H is diagonalized. Assumed > sze
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Initial guess vectors are not necessarily orthonormal
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.. c:function:: davidson_diag_hs2
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.. code:: text
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subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)
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File: :file:`diagonalization_hs2_dressed.irp.f`
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Davidson diagonalization.
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dets_in : bitmasks corresponding to determinants
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u_in : guess coefficients on the various states. Overwritten on exit
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dim_in : leftmost dimension of u_in
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sze : Number of determinants
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N_st : Number of eigenstates
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Initial guess vectors are not necessarily orthonormal
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.. c:function:: davidson_pull_results
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.. code:: text
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subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
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File: :file:`davidson_parallel.irp.f`
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Pull the results of :math:`H|U \rangle` on the master.
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.. c:function:: davidson_push_results
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.. code:: text
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subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id)
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File: :file:`davidson_parallel.irp.f`
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Push the results of :math:`H|U \rangle` from a worker to the master.
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.. c:function:: davidson_run_slave
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.. code:: text
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subroutine davidson_run_slave(thread,iproc)
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File: :file:`davidson_parallel.irp.f`
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Slave routine for Davidson's diagonalization.
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.. c:function:: davidson_slave_inproc
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.. code:: text
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subroutine davidson_slave_inproc(i)
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File: :file:`davidson_parallel.irp.f`
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.. c:function:: davidson_slave_tcp
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.. code:: text
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subroutine davidson_slave_tcp(i)
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File: :file:`davidson_parallel.irp.f`
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.. c:function:: davidson_slave_work
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.. code:: text
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subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id)
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File: :file:`davidson_parallel.irp.f`
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.. c:function:: diagonalize_ci
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.. code:: text
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subroutine diagonalize_CI
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File: :file:`diagonalize_ci.irp.f`
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Replace the coefficients of the |CI| states by the coefficients of the eigenstates of the |CI| matrix.
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.. c:function:: h_s2_u_0_nstates_openmp
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.. code:: text
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subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
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File: :file:`u0_h_u0.irp.f`
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Computes :math:`v_0 = H|u_0\rangle` and :math:`s_0 = S^2 |u_0\rangle` .
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Assumes that the determinants are in psi_det
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istart, iend, ishift, istep are used in ZMQ parallelization.
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.. c:function:: h_s2_u_0_nstates_openmp_work
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.. code:: text
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subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_h_u0.irp.f`
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Computes :math:`v_t = H|u_t\rangle` and :math:`s_t = S^2 |u_t\rangle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_nstates_openmp_work_1
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.. code:: text
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subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_h_u0.irp.f_template_477`
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Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_nstates_openmp_work_2
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.. code:: text
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subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_h_u0.irp.f_template_477`
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Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_nstates_openmp_work_3
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.. code:: text
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subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_h_u0.irp.f_template_477`
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Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_nstates_openmp_work_4
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.. code:: text
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subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_h_u0.irp.f_template_477`
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Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_nstates_openmp_work_n_int
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.. code:: text
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subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_h_u0.irp.f_template_477`
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Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_nstates_zmq
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.. code:: text
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subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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File: :file:`davidson_parallel.irp.f`
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Computes :math:`v_0 = H|u_0\rangle` and :math:`s_0 = S^2 |u_0\rangle`
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n : number of determinants
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H_jj : array of :math:`\langle j|H|j \rangle`
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S2_jj : array of :math:`\langle j|S^2|j \rangle`
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.. c:function:: h_s2_u_0_two_e_nstates_openmp
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.. code:: text
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subroutine H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_0,N_st,sze)
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File: :file:`u0_wee_u0.irp.f`
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Computes :math:`v_0 = H|u_0\rangle` and :math:`s_0 = S^2 |u_0\rangle`
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Assumes that the determinants are in psi_det
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istart, iend, ishift, istep are used in ZMQ parallelization.
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.. c:function:: h_s2_u_0_two_e_nstates_openmp_work
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.. code:: text
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subroutine H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_wee_u0.irp.f`
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Computes :math:`v_t = H|u_t\rangle` and :math:`s_t = S^2 |u_t\rangle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_1
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.. code:: text
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subroutine H_S2_u_0_two_e_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_wee_u0.irp.f_template_457`
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Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_2
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.. code:: text
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subroutine H_S2_u_0_two_e_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_wee_u0.irp.f_template_457`
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Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_3
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.. code:: text
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subroutine H_S2_u_0_two_e_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_wee_u0.irp.f_template_457`
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Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_4
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.. code:: text
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subroutine H_S2_u_0_two_e_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
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File: :file:`u0_wee_u0.irp.f_template_457`
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Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
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Default should be 1,N_det,0,1
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.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_n_int
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.. code:: text
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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)
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File: :file:`u0_wee_u0.irp.f_template_457`
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Computes :math:`v_t = H|u_t angle` and :math:`s_t = S^2 |u_t angle`
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Default should be 1,N_det,0,1
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.. c:function:: u_0_h_u_0
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.. code:: text
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subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
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File: :file:`u0_h_u0.irp.f`
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Computes :math:`E_0 = \frac{\langle u_0|H|u_0 \rangle}{\langle u_0|u_0 \rangle}`
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n : number of determinants
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.. c:function:: u_0_h_u_0_two_e
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.. code:: text
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subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
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File: :file:`u0_wee_u0.irp.f`
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Computes :math:`E_0 = \frac{ \langle u_0|H|u_0\rangle}{\langle u_0|u_0 \rangle}` .
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n : number of determinants
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.. c:function:: zmq_get_n_states_diag
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.. code:: text
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integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
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File: :file:`davidson_parallel.irp.f`
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Get N_states_diag from the qp_run scheduler
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.. c:function:: zmq_put_n_states_diag
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.. code:: text
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integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
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File: :file:`davidson_parallel.irp.f`
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Put N_states_diag on the qp_run scheduler
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