/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_elpot.F | 21 do_qmmm_gauss,& 129 CASE (do_qmmm_gauss, do_qmmm_swave) 136 CASE (do_qmmm_gauss, do_qmmm_swave) 137 IF (qmmm_coupl_type == do_qmmm_gauss) THEN 163 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2
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H A D | qmmm_gaussian_init.F | 22 USE input_constants, ONLY: do_qmmm_gauss,& 108 CASE (do_qmmm_gauss, do_qmmm_swave) 164 IF (qmmm_coupl_type == do_qmmm_gauss) THEN 173 … (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)), qmmm_section)
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H A D | qmmm_per_elpot.F | 31 do_qmmm_gauss,& 128 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2 141 CASE (do_qmmm_gauss, do_qmmm_swave) 157 CASE (do_qmmm_gauss, do_qmmm_swave) 176 IF (qmmm_coupl_type == do_qmmm_gauss) THEN 382 CASE (do_qmmm_gauss, do_qmmm_swave)
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H A D | qs_ks_qmmm_methods.F | 18 USE input_constants, ONLY: do_qmmm_gauss,& 122 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
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H A D | qmmm_pw_grid.F | 12 do_qmmm_gauss,& 68 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
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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 | 30 do_qmmm_gauss,& 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 | 27 do_qmmm_gauss,& 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 | 41 RADIUS_QMMM_DEFAULT, calc_always, calc_once, do_eri_mme, do_qmmm_gauss, & 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 | 37 do_qmmm_center_pbc_aware, do_qmmm_center_setup_only, do_qmmm_coulomb, do_qmmm_gauss, & 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 | 370 do_qmmm_gauss = 2, & variable
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H A D | qs_environment.F | 95 do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, do_qmmm_gauss, & 286 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_elpot.F | 21 do_qmmm_gauss,& 129 CASE (do_qmmm_gauss, do_qmmm_swave) 136 CASE (do_qmmm_gauss, do_qmmm_swave) 137 IF (qmmm_coupl_type == do_qmmm_gauss) THEN 163 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2
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H A D | qmmm_gaussian_init.F | 22 USE input_constants, ONLY: do_qmmm_gauss,& 108 CASE (do_qmmm_gauss, do_qmmm_swave) 164 IF (qmmm_coupl_type == do_qmmm_gauss) THEN 173 … (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)), qmmm_section)
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H A D | qmmm_per_elpot.F | 31 do_qmmm_gauss,& 128 IF (compatibility .AND. (qmmm_coupl_type == do_qmmm_gauss)) ig_start = 2 141 CASE (do_qmmm_gauss, do_qmmm_swave) 157 CASE (do_qmmm_gauss, do_qmmm_swave) 176 IF (qmmm_coupl_type == do_qmmm_gauss) THEN 382 CASE (do_qmmm_gauss, do_qmmm_swave)
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H A D | qs_ks_qmmm_methods.F | 18 USE input_constants, ONLY: do_qmmm_gauss,& 122 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
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H A D | qmmm_pw_grid.F | 12 do_qmmm_gauss,& 68 …IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss) .OR. (qmmm_env%qmmm_coupl_type == do_qmmm_swave)) …
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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 | 30 do_qmmm_gauss,& 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 | 27 do_qmmm_gauss, & 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 | 41 RADIUS_QMMM_DEFAULT, calc_always, calc_once, do_eri_mme, do_qmmm_gauss, & 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 | 37 do_qmmm_center_pbc_aware, do_qmmm_center_setup_only, do_qmmm_coulomb, do_qmmm_gauss, & 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 | 370 do_qmmm_gauss = 2, & variable
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H A D | qs_environment.F | 98 do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, do_qmmm_gauss, & 295 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
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