| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_dftb_utils.F | 84 dftb_parameter%rcdisp = 0.0_dp
126 … lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq) argument
136 REAL(KIND=dp), OPTIONAL :: energy, cutoff, xi, di, rcdisp, dudq local
157 IF (PRESENT(rcdisp)) rcdisp = dftb_parameter%rcdisp
183 … lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq) argument
193 REAL(KIND=dp), OPTIONAL :: energy, cutoff, xi, di, rcdisp, dudq local
214 IF (PRESENT(rcdisp)) dftb_parameter%rcdisp = rcdisp
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| H A D | qs_dftb_parameters.F | 103 radmax, rb, rcdisp, rmax6, s_cut, xij, & local
677 rcdisp = 0._dp
692 rcdisp = MAX(rcdisp, rmax6*0.5_dp)
694 CALL set_dftb_atom_param(dftb_parameter=dftb_atom_a, rcdisp=rcdisp)
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| H A D | qs_dftb_types.F | 40 REAL(KIND=dp) :: rcdisp !cutoff radius for vdW component
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| H A D | cp_control_types.F | 77 REAL(KIND=dp) :: rcdisp component
103 REAL(KIND=dp) :: rcdisp component
138 REAL(KIND=dp) :: rcdisp component
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| H A D | qs_dftb_dispersion.F | 173 CALL get_dftb_atom_param(dftb_kind_a, defined=define_kind(ikind), rcdisp=rc_kind(ikind))
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| H A D | qs_environment.F | 1101 dispersion_env%rc_disp = dftb_control%rcdisp
1132 dispersion_env%rc_disp = xtb_control%rcdisp
1160 dispersion_env%rc_disp = se_control%rcdisp
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| H A D | cp_control_utils.F | 976 r_val=qs_control%se_control%rcdisp)
1040 r_val=qs_control%dftb_control%rcdisp)
1069 r_val=qs_control%xtb_control%rcdisp)
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| H A D | qs_neighbor_lists.F | 762 CALL get_dftb_atom_param(dftb_parameter=dftb_atom, rcdisp=c_radius(ikind))
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_dftb_utils.F | 84 dftb_parameter%rcdisp = 0.0_dp
126 … lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq) argument
136 REAL(KIND=dp), OPTIONAL :: energy, cutoff, xi, di, rcdisp, dudq local
157 IF (PRESENT(rcdisp)) rcdisp = dftb_parameter%rcdisp
183 … lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq) argument
193 REAL(KIND=dp), OPTIONAL :: energy, cutoff, xi, di, rcdisp, dudq local
214 IF (PRESENT(rcdisp)) dftb_parameter%rcdisp = rcdisp
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| H A D | qs_dftb_parameters.F | 103 radmax, rb, rcdisp, rmax6, s_cut, xij, & local
677 rcdisp = 0._dp
692 rcdisp = MAX(rcdisp, rmax6*0.5_dp)
694 CALL set_dftb_atom_param(dftb_parameter=dftb_atom_a, rcdisp=rcdisp)
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| H A D | qs_dftb_types.F | 40 REAL(KIND=dp) :: rcdisp !cutoff radius for vdW component
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| H A D | cp_control_types.F | 77 REAL(KIND=dp) :: rcdisp component
103 REAL(KIND=dp) :: rcdisp component
141 REAL(KIND=dp) :: rcdisp component
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| H A D | qs_dftb_dispersion.F | 173 CALL get_dftb_atom_param(dftb_kind_a, defined=define_kind(ikind), rcdisp=rc_kind(ikind))
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| H A D | qs_environment.F | 1182 dispersion_env%rc_disp = dftb_control%rcdisp
1213 dispersion_env%rc_disp = xtb_control%rcdisp
1241 dispersion_env%rc_disp = se_control%rcdisp
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| H A D | cp_control_utils.F | 986 r_val=qs_control%se_control%rcdisp)
1050 r_val=qs_control%dftb_control%rcdisp)
1079 r_val=qs_control%xtb_control%rcdisp)
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| H A D | qs_neighbor_lists.F | 761 CALL get_dftb_atom_param(dftb_parameter=dftb_atom, rcdisp=c_radius(ikind))
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