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Searched refs:my_arnoldi (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpreconditioner_solvers.F276 TYPE(arnoldi_data_type) :: my_arnoldi local
285 …CALL setup_arnoldi_data(my_arnoldi, matrices, max_iter=20, threshold=5.0E-4_dp, selection_crit=2, &
287 CALL arnoldi_ev(matrices, my_arnoldi)
288 max_ev = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
289 CALL deallocate_arnoldi_data(my_arnoldi)
291 …CALL setup_arnoldi_data(my_arnoldi, matrices, max_iter=20, threshold=5.0E-4_dp, selection_crit=3, &
293 CALL arnoldi_ev(matrices, my_arnoldi)
294 min_ev = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
295 CALL deallocate_arnoldi_data(my_arnoldi)
H A Dpreconditioner_makes.F696 TYPE(arnoldi_data_type) :: my_arnoldi local
738 CALL set_arnoldi_initial_vector(my_arnoldi, preconditioner_env%max_ev_vector)
739 CALL arnoldi_ev(matrices, my_arnoldi)
740 max_ev = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
744 … CALL get_selected_ritz_vector(my_arnoldi, 1, matrices(1)%matrix, preconditioner_env%max_ev_vector)
745 CALL deallocate_arnoldi_data(my_arnoldi)
769 CALL set_arnoldi_initial_vector(my_arnoldi, preconditioner_env%min_ev_vector)
772 CALL arnoldi_ev(matrices, my_arnoldi)
773 min_eV = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
777 … CALL get_selected_ritz_vector(my_arnoldi, 1, matrices(1)%matrix, preconditioner_env%min_ev_vector)
[all …]
H A Dpexsi_methods.F324 TYPE(arnoldi_data_type) :: my_arnoldi local
381 CALL setup_arnoldi_data(my_arnoldi, arnoldi_matrices, max_iter=20, &
384 IF (iscf .GT. 1) CALL set_arnoldi_initial_vector(my_arnoldi, pexsi_env%max_ev_vector(ispin))
385 CALL arnoldi_ev(arnoldi_matrices, my_arnoldi)
386 delta_E = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
389 CALL get_selected_ritz_vector(my_arnoldi, 1, arnoldi_matrices(1)%matrix, &
391 CALL deallocate_arnoldi_data(my_arnoldi)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpreconditioner_solvers.F276 TYPE(arnoldi_data_type) :: my_arnoldi local
285 …CALL setup_arnoldi_data(my_arnoldi, matrices, max_iter=20, threshold=5.0E-4_dp, selection_crit=2, &
287 CALL arnoldi_ev(matrices, my_arnoldi)
288 max_ev = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
289 CALL deallocate_arnoldi_data(my_arnoldi)
291 …CALL setup_arnoldi_data(my_arnoldi, matrices, max_iter=20, threshold=5.0E-4_dp, selection_crit=3, &
293 CALL arnoldi_ev(matrices, my_arnoldi)
294 min_ev = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
295 CALL deallocate_arnoldi_data(my_arnoldi)
H A Dpreconditioner_makes.F696 TYPE(arnoldi_data_type) :: my_arnoldi local
738 CALL set_arnoldi_initial_vector(my_arnoldi, preconditioner_env%max_ev_vector)
739 CALL arnoldi_ev(matrices, my_arnoldi)
740 max_ev = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
744 … CALL get_selected_ritz_vector(my_arnoldi, 1, matrices(1)%matrix, preconditioner_env%max_ev_vector)
745 CALL deallocate_arnoldi_data(my_arnoldi)
769 CALL set_arnoldi_initial_vector(my_arnoldi, preconditioner_env%min_ev_vector)
772 CALL arnoldi_ev(matrices, my_arnoldi)
773 min_eV = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
777 … CALL get_selected_ritz_vector(my_arnoldi, 1, matrices(1)%matrix, preconditioner_env%min_ev_vector)
[all …]
H A Dpexsi_methods.F324 TYPE(arnoldi_data_type) :: my_arnoldi local
381 CALL setup_arnoldi_data(my_arnoldi, arnoldi_matrices, max_iter=20, &
384 IF (iscf .GT. 1) CALL set_arnoldi_initial_vector(my_arnoldi, pexsi_env%max_ev_vector(ispin))
385 CALL arnoldi_ev(arnoldi_matrices, my_arnoldi)
386 delta_E = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
389 CALL get_selected_ritz_vector(my_arnoldi, 1, arnoldi_matrices(1)%matrix, &
391 CALL deallocate_arnoldi_data(my_arnoldi)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/arnoldi/
H A Darnoldi_api.F266 TYPE(arnoldi_data_type) :: my_arnoldi local
285 CALL arnoldi_ev(arnoldi_matrices, my_arnoldi)
286 converged = arnoldi_is_converged(my_arnoldi)
287 max_eV = REAL(get_selected_ritz_val(my_arnoldi, 2), dp)
288 min_eV = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
289 CALL deallocate_arnoldi_data(my_arnoldi)
320 TYPE(arnoldi_data_type) :: my_arnoldi local
361 CALL conjugate_gradient(my_arnoldi, arnoldi_matrices, vectors)
363 converged = arnoldi_is_converged(my_arnoldi)
374 control => get_control(my_arnoldi)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/arnoldi/
H A Darnoldi_api.F266 TYPE(arnoldi_data_type) :: my_arnoldi local
285 CALL arnoldi_ev(arnoldi_matrices, my_arnoldi)
286 converged = arnoldi_is_converged(my_arnoldi)
287 max_eV = REAL(get_selected_ritz_val(my_arnoldi, 2), dp)
288 min_eV = REAL(get_selected_ritz_val(my_arnoldi, 1), dp)
289 CALL deallocate_arnoldi_data(my_arnoldi)
320 TYPE(arnoldi_data_type) :: my_arnoldi local
361 CALL conjugate_gradient(my_arnoldi, arnoldi_matrices, vectors)
363 converged = arnoldi_is_converged(my_arnoldi)
374 control => get_control(my_arnoldi)
[all …]