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(git:31b3539)
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(git:31b3539)
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The methods which allow to analyze and manipulate the arnoldi procedure The main routine and this should eb the only public access point for the method. More...
Functions/Subroutines | |
| subroutine, public | setup_arnoldi_env (arnoldi_env, matrix, max_iter, threshold, selection_crit, nval_request, nrestarts, generalized_ev, iram) |
| This routine sets the environment for the arnoldi iteration and the krylov subspace creation. All simulation parameters have to be given at this stage so the rest can run fully automated In addition, this routine allocates the data necessary for. | |
| subroutine, public | get_selected_ritz_vector (arnoldi_env, ind, matrix, vector) |
| ... | |
| subroutine, public | deallocate_arnoldi_env (arnoldi_env) |
| Deallocate the data in arnoldi_env. | |
| subroutine, public | select_evals (arnoldi_env) |
| perform the selection of eigenvalues, fills the selected_ind array | |
| integer function, public | get_nrestart (arnoldi_env) |
| returns the number of restarts allowed for arnoldi | |
| logical function, public | arnoldi_is_converged (arnoldi_env) |
| Find out whether the method with the current search criterion is converged. | |
| complex(dp) function, public | get_selected_ritz_val (arnoldi_env, ind) |
| get a single specific Ritz value from the set of selected | |
| subroutine, public | set_arnoldi_initial_vector (arnoldi_env, vector) |
| ... | |
The methods which allow to analyze and manipulate the arnoldi procedure The main routine and this should eb the only public access point for the method.
| subroutine, public arnoldi_data_methods::setup_arnoldi_env | ( | type(arnoldi_env_type) | arnoldi_env, |
| type(dbcsr_p_type), dimension(:) | matrix, | ||
| integer | max_iter, | ||
| real(dp) | threshold, | ||
| integer | selection_crit, | ||
| integer | nval_request, | ||
| integer | nrestarts, | ||
| logical | generalized_ev, | ||
| logical | iram ) |
This routine sets the environment for the arnoldi iteration and the krylov subspace creation. All simulation parameters have to be given at this stage so the rest can run fully automated In addition, this routine allocates the data necessary for.
| arnoldi_env | this type which gets filled with information and on output contains all information necessary to extract whatever the user desires |
| matrix | vector of matrices, only the first gets used to get some dimensions and parallel information needed later on |
| max_iter | maximum dimension of the krylov subspace |
| threshold | convergence threshold, this is used for both subspace and eigenval |
| selection_crit | integer defining according to which criterion the eigenvalues are selected for the subspace |
| nval_request | for some sel_crit useful, how many eV to select |
| nrestarts | ... |
| generalized_ev | ... |
| iram | ... |
Definition at line 58 of file arnoldi_data_methods.F.
| subroutine, public arnoldi_data_methods::get_selected_ritz_vector | ( | type(arnoldi_env_type) | arnoldi_env, |
| integer | ind, | ||
| type(dbcsr_type) | matrix, | ||
| type(dbcsr_type) | vector ) |
...
| arnoldi_env | ... |
| ind | ... |
| matrix | ... |
| vector | ... |
Definition at line 198 of file arnoldi_data_methods.F.
| subroutine, public arnoldi_data_methods::deallocate_arnoldi_env | ( | type(arnoldi_env_type) | arnoldi_env | ) |
Deallocate the data in arnoldi_env.
| arnoldi_env | ... |
Definition at line 239 of file arnoldi_data_methods.F.
| subroutine, public arnoldi_data_methods::select_evals | ( | type(arnoldi_env_type) | arnoldi_env | ) |
perform the selection of eigenvalues, fills the selected_ind array
| arnoldi_env | ... |
Definition at line 264 of file arnoldi_data_methods.F.
| integer function, public arnoldi_data_methods::get_nrestart | ( | type(arnoldi_env_type) | arnoldi_env | ) |
returns the number of restarts allowed for arnoldi
| arnoldi_env | ... |
Definition at line 322 of file arnoldi_data_methods.F.
| logical function, public arnoldi_data_methods::arnoldi_is_converged | ( | type(arnoldi_env_type) | arnoldi_env | ) |
Find out whether the method with the current search criterion is converged.
| arnoldi_env | ... |
Definition at line 370 of file arnoldi_data_methods.F.
| complex(dp) function, public arnoldi_data_methods::get_selected_ritz_val | ( | type(arnoldi_env_type) | arnoldi_env, |
| integer | ind ) |
get a single specific Ritz value from the set of selected
| arnoldi_env | ... |
| ind | ... |
Definition at line 387 of file arnoldi_data_methods.F.
| subroutine, public arnoldi_data_methods::set_arnoldi_initial_vector | ( | type(arnoldi_env_type) | arnoldi_env, |
| type(dbcsr_type) | vector ) |
...
| arnoldi_env | ... |
| vector | ... |
Definition at line 441 of file arnoldi_data_methods.F.
1.15.0