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Searched refs:s2_restraint_control (Results 1 – 12 of 12) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dcp_control_types.F724 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)
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H A Ds_square_methods.F167 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
H A Dqs_outer_scf.F113 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
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H A Dqs_ks_apply_restraints.F230 dft_control%qs_control%s2_restraint_control, just_energy)
H A Dcp_control_utils.F871 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)
H A Dqs_ks_utils.F1108 s2_order_p = dft_control%qs_control%s2_restraint_control%s2_order_p
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcp_control_types.F696 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)
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H A Ds_square_methods.F167 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
H A Dqs_outer_scf.F113 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
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H A Dqs_ks_apply_restraints.F230 dft_control%qs_control%s2_restraint_control, just_energy)
H A Dcp_control_utils.F861 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)
H A Dqs_ks_utils.F1102 s2_order_p = dft_control%qs_control%s2_restraint_control%s2_order_p