| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | semi_empirical_int3_utils.F | 13 USE input_constants, ONLY: do_method_pchg
92 IF (itype == do_method_pchg) THEN
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| H A D | semi_empirical_utils.F | 19 do_method_am1, do_method_mndo, do_method_mndod, do_method_pchg, do_method_pdg, &
310 CASE (do_method_pchg)
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| H A D | semi_empirical_int_num.F | 18 do_method_pchg,&
633 ELSEIF (itype == do_method_pchg) THEN
753 IF (itype /= do_method_pchg) THEN
760 IF (itype /= do_method_pchg) THEN
808 IF (itype /= do_method_pchg) THEN
815 IF (itype /= do_method_pchg) THEN
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| H A D | qmmm_se_forces.F | 21 do_method_am1, do_method_mndo, do_method_mndod, do_method_pchg, do_method_pdg, &
139 CALL se_param_set_default(se_kind_mm, 0, do_method_pchg)
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| H A D | qmmm_se_energy.F | 31 do_method_am1, do_method_mndo, do_method_mndod, do_method_pchg, do_method_pdg, &
173 CALL se_param_set_default(se_kind_mm, 0, do_method_pchg)
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| H A D | semi_empirical_int_ana.F | 19 do_method_pchg,&
553 ELSEIF (itype == do_method_pchg) THEN
913 IF (itype /= do_method_pchg) THEN
921 IF (itype /= do_method_pchg) THEN
998 IF (itype /= do_method_pchg) THEN
1006 IF (itype /= do_method_pchg) THEN
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| H A D | semi_empirical_int_utils.F | 12 USE input_constants, ONLY: do_method_pchg,&
82 IF ((.NOT. se_int_control%pc_coulomb_int) .AND. (itype /= do_method_pchg)) THEN
158 IF ((.NOT. se_int_control%pc_coulomb_int) .AND. (itype /= do_method_pchg)) THEN
266 IF (itype == do_method_pchg) THEN
982 IF ((.NOT. se_int_control%pc_coulomb_int) .AND. (itype /= do_method_pchg)) THEN
1064 IF ((.NOT. se_int_control%pc_coulomb_int) .AND. (itype /= do_method_pchg)) THEN
1177 IF (itype == do_method_pchg) THEN
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| H A D | input_constants.F | 253 do_method_pchg = 15, & variable
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| H A D | semi_empirical_parameters.F | 43 do_method_am1, do_method_mndod, do_method_pchg, do_method_pdg, do_method_pm3, &
90 sep%typ = do_method_pchg
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | semi_empirical_int3_utils.F | 13 USE input_constants, ONLY: do_method_pchg
92 IF (itype == do_method_pchg) THEN
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| H A D | semi_empirical_utils.F | 19 do_method_am1, do_method_mndo, do_method_mndod, do_method_pchg, do_method_pdg, &
310 CASE (do_method_pchg)
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| H A D | semi_empirical_int_num.F | 18 do_method_pchg,&
633 ELSEIF (itype == do_method_pchg) THEN
753 IF (itype /= do_method_pchg) THEN
760 IF (itype /= do_method_pchg) THEN
808 IF (itype /= do_method_pchg) THEN
815 IF (itype /= do_method_pchg) THEN
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| H A D | qmmm_se_forces.F | 21 do_method_am1, do_method_mndo, do_method_mndod, do_method_pchg, do_method_pdg, &
139 CALL se_param_set_default(se_kind_mm, 0, do_method_pchg)
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| H A D | qmmm_se_energy.F | 31 do_method_am1, do_method_mndo, do_method_mndod, do_method_pchg, do_method_pdg, &
173 CALL se_param_set_default(se_kind_mm, 0, do_method_pchg)
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| H A D | semi_empirical_int_ana.F | 19 do_method_pchg,&
553 ELSEIF (itype == do_method_pchg) THEN
913 IF (itype /= do_method_pchg) THEN
921 IF (itype /= do_method_pchg) THEN
998 IF (itype /= do_method_pchg) THEN
1006 IF (itype /= do_method_pchg) THEN
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| H A D | semi_empirical_int_utils.F | 12 USE input_constants, ONLY: do_method_pchg,&
82 IF ((.NOT. se_int_control%pc_coulomb_int) .AND. (itype /= do_method_pchg)) THEN
158 IF ((.NOT. se_int_control%pc_coulomb_int) .AND. (itype /= do_method_pchg)) THEN
266 IF (itype == do_method_pchg) THEN
982 IF ((.NOT. se_int_control%pc_coulomb_int) .AND. (itype /= do_method_pchg)) THEN
1064 IF ((.NOT. se_int_control%pc_coulomb_int) .AND. (itype /= do_method_pchg)) THEN
1177 IF (itype == do_method_pchg) THEN
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| H A D | input_constants.F | 253 do_method_pchg = 15, & variable
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| H A D | semi_empirical_parameters.F | 43 do_method_am1, do_method_mndod, do_method_pchg, do_method_pdg, do_method_pm3, &
90 sep%typ = do_method_pchg
|