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 D | almo_scf_optimizer.F | 868 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | almo_scf_optimizer.F | 878 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 …]
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