Searched refs:s2_restraint_control (Results 1 – 12 of 12) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | cp_control_types.F | 724 ALLOCATE (s2_restraint_control) 726 s2_restraint_control%ref_count = 1 727 s2_restraint_control%strength = 0.1_dp 728 s2_restraint_control%s2_order_p = 0.0_dp 729 s2_restraint_control%functional_form = -1 730 s2_restraint_control%target = 1.0_dp 747 s2_restraint_control%ref_count = s2_restraint_control%ref_count - 1 749 s2_restraint_control%ref_count = 0 751 s2_restraint_control%target = 0.0_dp 752 DEALLOCATE (s2_restraint_control) [all …]
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H A D | s_square_methods.F | 167 s2_restraint_control, just_energy) argument 173 TYPE(s2_restraint_type), POINTER :: s2_restraint_control local 183 SELECT CASE (s2_restraint_control%functional_form) 189 mo_derivs, s2_restraint_control%strength) 191 energy = s2_restraint_control%strength*(s_square - s2_restraint_control%target) 192 s2_restraint_control%s2_order_p = s_square
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H A D | qs_outer_scf.F | 113 TYPE(s2_restraint_type), POINTER :: s2_restraint_control local 147 s2_restraint_control => dft_control%qs_control%s2_restraint_control 148 is_constraint = (s2_restraint_control%functional_form == do_s2_constraint) 151 scf_env%outer_scf%variables(:, ihistory) = s2_restraint_control%strength 152 scf_env%outer_scf%gradient(:, ihistory) = s2_restraint_control%s2_order_p - & 153 s2_restraint_control%target 398 TYPE(s2_restraint_type), POINTER :: s2_restraint_control local 418 s2_restraint_control => dft_control%qs_control%s2_restraint_control 419 s2_restraint_control%strength = scf_env%outer_scf%variables(1, ihistory + 1) 487 dft_control%qs_control%s2_restraint_control%strength [all …]
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H A D | qs_ks_apply_restraints.F | 230 dft_control%qs_control%s2_restraint_control, just_energy)
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H A D | cp_control_utils.F | 871 r_val=qs_control%s2_restraint_control%strength) 873 r_val=qs_control%s2_restraint_control%target) 875 i_val=qs_control%s2_restraint_control%functional_form) 1776 "QS| s2 restraint target", qs_control%s2_restraint_control%target 1778 "QS| s2 restraint strength", qs_control%s2_restraint_control%strength 1779 SELECT CASE (qs_control%s2_restraint_control%functional_form)
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H A D | qs_ks_utils.F | 1108 s2_order_p = dft_control%qs_control%s2_restraint_control%s2_order_p
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | cp_control_types.F | 696 ALLOCATE (s2_restraint_control) 698 s2_restraint_control%ref_count = 1 699 s2_restraint_control%strength = 0.1_dp 700 s2_restraint_control%s2_order_p = 0.0_dp 701 s2_restraint_control%functional_form = -1 702 s2_restraint_control%target = 1.0_dp 719 s2_restraint_control%ref_count = s2_restraint_control%ref_count - 1 721 s2_restraint_control%ref_count = 0 723 s2_restraint_control%target = 0.0_dp 724 DEALLOCATE (s2_restraint_control) [all …]
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H A D | s_square_methods.F | 167 s2_restraint_control, just_energy) argument 173 TYPE(s2_restraint_type), POINTER :: s2_restraint_control local 183 SELECT CASE (s2_restraint_control%functional_form) 189 mo_derivs, s2_restraint_control%strength) 191 energy = s2_restraint_control%strength*(s_square - s2_restraint_control%target) 192 s2_restraint_control%s2_order_p = s_square
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H A D | qs_outer_scf.F | 113 TYPE(s2_restraint_type), POINTER :: s2_restraint_control local 147 s2_restraint_control => dft_control%qs_control%s2_restraint_control 148 is_constraint = (s2_restraint_control%functional_form == do_s2_constraint) 151 scf_env%outer_scf%variables(:, ihistory) = s2_restraint_control%strength 152 scf_env%outer_scf%gradient(:, ihistory) = s2_restraint_control%s2_order_p - & 153 s2_restraint_control%target 398 TYPE(s2_restraint_type), POINTER :: s2_restraint_control local 418 s2_restraint_control => dft_control%qs_control%s2_restraint_control 419 s2_restraint_control%strength = scf_env%outer_scf%variables(1, ihistory + 1) 487 dft_control%qs_control%s2_restraint_control%strength [all …]
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H A D | qs_ks_apply_restraints.F | 230 dft_control%qs_control%s2_restraint_control, just_energy)
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H A D | cp_control_utils.F | 861 r_val=qs_control%s2_restraint_control%strength) 863 r_val=qs_control%s2_restraint_control%target) 865 i_val=qs_control%s2_restraint_control%functional_form) 1733 "QS| s2 restraint target", qs_control%s2_restraint_control%target 1735 "QS| s2 restraint strength", qs_control%s2_restraint_control%strength 1736 SELECT CASE (qs_control%s2_restraint_control%functional_form)
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H A D | qs_ks_utils.F | 1102 s2_order_p = dft_control%qs_control%s2_restraint_control%s2_order_p
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