/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_elpot.F | 23 do_qmmm_swave 129 CASE (do_qmmm_gauss, do_qmmm_swave) 136 CASE (do_qmmm_gauss, do_qmmm_swave) 148 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
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H A D | qmmm_gaussian_init.F | 23 do_qmmm_swave 108 CASE (do_qmmm_gauss, do_qmmm_swave) 167 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
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H A D | qmmm_per_elpot.F | 33 do_qmmm_swave 141 CASE (do_qmmm_gauss, do_qmmm_swave) 157 CASE (do_qmmm_gauss, do_qmmm_swave) 178 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN 382 CASE (do_qmmm_gauss, do_qmmm_swave)
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H A D | qs_ks_qmmm_methods.F | 19 do_qmmm_swave 122 …((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN
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H A D | qmmm_pw_grid.F | 13 do_qmmm_swave 68 …((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN
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H A D | qmmm_se_energy.F | 33 do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave 170 CASE (do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)
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H A D | qmmm_gpw_energy.F | 33 do_qmmm_swave 150 CASE (do_qmmm_gauss, do_qmmm_swave) 167 CASE (do_qmmm_gauss, do_qmmm_swave) 180 CASE (do_qmmm_gauss, do_qmmm_swave)
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H A D | qmmm_gpw_forces.F | 30 do_qmmm_swave 174 CASE(do_qmmm_gauss,do_qmmm_swave) 195 CASE(do_qmmm_gauss,do_qmmm_swave) 250 CASE(do_qmmm_gauss,do_qmmm_swave) 1426 CASE(do_qmmm_gauss,do_qmmm_swave) 1461 CASE(do_qmmm_gauss,do_qmmm_swave)
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H A D | qmmm_init.F | 43 do_qmmm_link_pseudo, do_qmmm_pcharge, do_qmmm_swave 424 CASE (do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge) 450 CASE (do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)
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H A D | input_cp2k_qmmm.F | 39 do_qmmm_link_pseudo, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave, do_qmmm_wall_none, & 109 … enum_i_vals=(/do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge/), &
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H A D | input_constants.F | 371 do_qmmm_swave = 3, & variable
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H A D | qs_environment.F | 96 do_qmmm_swave, general_roks, kg_tnadd_embed_ri, rel_none, rel_trans_atom, & 287 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_elpot.F | 23 do_qmmm_swave 129 CASE (do_qmmm_gauss, do_qmmm_swave) 136 CASE (do_qmmm_gauss, do_qmmm_swave) 148 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
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H A D | qmmm_gaussian_init.F | 23 do_qmmm_swave 108 CASE (do_qmmm_gauss, do_qmmm_swave) 167 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN
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H A D | qmmm_per_elpot.F | 33 do_qmmm_swave 141 CASE (do_qmmm_gauss, do_qmmm_swave) 157 CASE (do_qmmm_gauss, do_qmmm_swave) 178 ELSEIF (qmmm_coupl_type == do_qmmm_swave) THEN 382 CASE (do_qmmm_gauss, do_qmmm_swave)
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H A D | qs_ks_qmmm_methods.F | 19 do_qmmm_swave 122 …((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN
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H A D | qmmm_pw_grid.F | 13 do_qmmm_swave 68 …((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN
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H A D | qmmm_se_energy.F | 33 do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave 170 CASE (do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)
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H A D | qmmm_gpw_energy.F | 33 do_qmmm_swave 150 CASE (do_qmmm_gauss, do_qmmm_swave) 167 CASE (do_qmmm_gauss, do_qmmm_swave) 180 CASE (do_qmmm_gauss, do_qmmm_swave)
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H A D | qmmm_gpw_forces.F | 30 do_qmmm_swave 174 CASE (do_qmmm_gauss, do_qmmm_swave) 195 CASE (do_qmmm_gauss, do_qmmm_swave) 250 CASE (do_qmmm_gauss, do_qmmm_swave) 1425 CASE (do_qmmm_gauss, do_qmmm_swave) 1460 CASE (do_qmmm_gauss, do_qmmm_swave)
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H A D | qmmm_init.F | 43 do_qmmm_link_pseudo, do_qmmm_pcharge, do_qmmm_swave 424 CASE (do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge) 450 CASE (do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge)
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H A D | input_cp2k_qmmm.F | 39 do_qmmm_link_pseudo, do_qmmm_none, do_qmmm_pcharge, do_qmmm_swave, do_qmmm_wall_none, & 109 … enum_i_vals=(/do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge/), &
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H A D | input_constants.F | 371 do_qmmm_swave = 3, & variable
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H A D | qs_environment.F | 99 do_qmmm_swave, general_roks, kg_tnadd_embed_ri, rel_none, rel_trans_atom, & 296 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
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