mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-25 22:52:15 +02:00
323 lines
10 KiB
ReStructuredText
323 lines
10 KiB
ReStructuredText
Needed Modules
|
|
==============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
|
|
|
Documentation
|
|
=============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
|
|
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L2>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
|
|
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
|
|
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L3>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
|
|
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
|
|
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L1>`_
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
|
|
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
|
|
N_states lowest eigenvalues of the CI matrix
|
|
|
|
|
|
`dav_det <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L540>`_
|
|
Temporary arrays for parallel davidson
|
|
.br
|
|
Touched in davidson_miniserver_get
|
|
|
|
|
|
`dav_size <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L554>`_
|
|
Size of the arrays for Davidson
|
|
.br
|
|
Touched in davidson_miniserver_get
|
|
|
|
|
|
`dav_ut <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L541>`_
|
|
Temporary arrays for parallel davidson
|
|
.br
|
|
Touched in davidson_miniserver_get
|
|
|
|
|
|
`davidson_add_task <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L175>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_collect <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L118>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L365>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L27>`_
|
|
True if the Davidson algorithm is converged
|
|
|
|
|
|
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L19>`_
|
|
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
|
|
|
|
|
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
|
|
Davidson diagonalization.
|
|
.br
|
|
dets_in : bitmasks corresponding to determinants
|
|
.br
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
.br
|
|
dim_in : leftmost dimension of u_in
|
|
.br
|
|
sze : Number of determinants
|
|
.br
|
|
N_st : Number of eigenstates
|
|
.br
|
|
iunit : Unit number for the I/O
|
|
.br
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
|
|
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
|
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
|
.br
|
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
|
.br
|
|
dets_in : bitmasks corresponding to determinants
|
|
.br
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
.br
|
|
dim_in : leftmost dimension of u_in
|
|
.br
|
|
sze : Number of determinants
|
|
.br
|
|
N_st : Number of eigenstates
|
|
.br
|
|
N_st_diag : Number of states in which H is diagonalized
|
|
.br
|
|
iunit : Unit for the I/O
|
|
.br
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
|
|
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L56>`_
|
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
|
.br
|
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
|
.br
|
|
S2_jj : specific diagonal S^2 matrix elements
|
|
.br
|
|
dets_in : bitmasks corresponding to determinants
|
|
.br
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
.br
|
|
dim_in : leftmost dimension of u_in
|
|
.br
|
|
sze : Number of determinants
|
|
.br
|
|
N_st : Number of eigenstates
|
|
.br
|
|
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
|
.br
|
|
iunit : Unit for the I/O
|
|
.br
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
|
|
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
|
|
Davidson diagonalization.
|
|
.br
|
|
dets_in : bitmasks corresponding to determinants
|
|
.br
|
|
u_in : guess coefficients on the various states. Overwritten
|
|
on exit
|
|
.br
|
|
dim_in : leftmost dimension of u_in
|
|
.br
|
|
sze : Number of determinants
|
|
.br
|
|
N_st : Number of eigenstates
|
|
.br
|
|
iunit : Unit number for the I/O
|
|
.br
|
|
Initial guess vectors are not necessarily orthonormal
|
|
|
|
|
|
`davidson_init <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L143>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
|
|
Max number of Davidson iterations
|
|
|
|
|
|
`davidson_miniserver_end <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L495>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_miniserver_get <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L514>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_miniserver_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L465>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_process <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L7>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L327>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L289>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L420>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L207>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L190>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L198>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L242>`_
|
|
Undocumented
|
|
|
|
|
|
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
|
|
Max number of Davidson sizes
|
|
|
|
|
|
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
|
|
Ordering function for determinants
|
|
|
|
|
|
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
|
|
Replace the coefficients of the CI states by the coefficients of the
|
|
eigenstates of the CI matrix
|
|
|
|
|
|
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L73>`_
|
|
Replace the coefficients of the CI states by the coefficients of the
|
|
eigenstates of the CI matrix
|
|
|
|
|
|
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
|
|
Select all the determinants with the lowest energy as a starting point.
|
|
|
|
|
|
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L180>`_
|
|
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
|
.br
|
|
n : number of determinants
|
|
.br
|
|
H_jj : array of <j|H|j>
|
|
.br
|
|
S2_jj : array of <j|S^2|j>
|
|
|
|
|
|
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L31>`_
|
|
Computes v_0 = H|u_0>
|
|
.br
|
|
n : number of determinants
|
|
.br
|
|
H_jj : array of <j|H|j>
|
|
|
|
|
|
`max_blocksize <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L569>`_
|
|
Undocumented
|
|
|
|
|
|
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
|
|
n_states_diag
|
|
|
|
|
|
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L36>`_
|
|
Undocumented
|
|
|
|
|
|
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L171>`_
|
|
Energy of the current wave function
|
|
|
|
|
|
`shortcut_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L565>`_
|
|
Undocumented
|
|
|
|
|
|
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
|
|
Uncodumented : TODO
|
|
|
|
|
|
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
|
|
Uncodumented : TODO
|
|
|
|
|
|
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
|
|
Uncodumented : TODO
|
|
|
|
|
|
`sort_idx_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L568>`_
|
|
Undocumented
|
|
|
|
|
|
`sorted_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L567>`_
|
|
Undocumented
|
|
|
|
|
|
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
|
|
Uncodumented : TODO
|
|
|
|
|
|
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
|
|
Thresholds of Davidson's algorithm
|
|
|
|
|
|
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
|
|
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
|
.br
|
|
n : number of determinants
|
|
.br
|
|
|
|
|
|
`version_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L566>`_
|
|
Undocumented
|
|
|