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Searched defs:almo_scf_xalmo_pcg (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dalmo_scf_optimizer.F868 CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_xalmo_pcg', & argument
872 INTEGER :: cg_iteration, eda_unit, fixed_line_search_niter, handle, ispin, iteration, &
873 line_search_iteration, max_iter, my_special_case, ndomains, nspins, outer_iteration, &
874 outer_max_iter, prec_type, unit_nr
876 LOGICAL :: blissful_neglect, converged, just_started, line_search, normalize_orbitals, &
877 optimize_theta, outer_prepare_to_exit, penalty_occ_vol, prepare_to_exit, &
878 reset_conjugator, skip_grad, use_guess
879 REAL(kind=dp) :: appr_sec_der, beta, denom, denom2, det1, e0, e1, energy_diff, energy_ispin, &
880 energy_new, energy_old, eps_skip_gradients, g0, g1, grad_norm, grad_norm_frob, &
882 spin_factor, step_size, t1, t2, tempreal
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dalmo_scf_optimizer.F878 CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_xalmo_pcg', & argument
882 INTEGER :: cg_iteration, dim_op, fixed_line_search_niter, handle, idim0, ielem, ispin, &
883 iteration, line_search_iteration, max_iter, my_special_case, ndomains, nmo, nspins, &
884 outer_iteration, outer_max_iter, para_group, prec_type, reim, unit_nr
886 LOGICAL :: blissful_neglect, converged, just_started, line_search, normalize_orbitals, &
888 prepare_to_exit, reset_conjugator, skip_grad, use_guess
890 REAL(kind=dp) :: appr_sec_der, beta, denom, denom2, e0, e1, energy_coeff, energy_diff, &
891 energy_new, energy_old, eps_skip_gradients, fval, g0, g1, grad_norm, grad_norm_frob, &
893 penalty_amplitude, penalty_func_new, spin_factor, step_size, t1, t2, tempreal
902 m_theta, prec_vv, prev_grad, prev_minus_prec_grad, prev_step, siginvTFTsiginv, ST, step, &
[all …]