| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | ewald_environment_types.F | 86 TYPE(ewald_environment_type), POINTER :: ewald_env component
136 TYPE(ewald_environment_type), POINTER :: ewald_env local
200 TYPE(ewald_environment_type), POINTER :: ewald_env local
245 SUBROUTINE ewald_env_create(ewald_env, para_env) argument
246 TYPE(ewald_environment_type), POINTER :: ewald_env local
269 SUBROUTINE ewald_env_retain(ewald_env) argument
270 TYPE(ewald_environment_type), POINTER :: ewald_env local
287 SUBROUTINE ewald_env_release(ewald_env) argument
288 TYPE(ewald_environment_type), POINTER :: ewald_env local
314 SUBROUTINE read_ewald_section(ewald_env, ewald_section) argument
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| H A D | ewald_pw_methods.F | 63 SUBROUTINE ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat) argument
65 TYPE(ewald_environment_type), POINTER :: ewald_env local
153 SUBROUTINE ewald_pw_rho0_setup(ewald_env, pw_grid, dg) argument
154 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | ewald_pw_types.F | 97 SUBROUTINE ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section) argument
99 TYPE(ewald_environment_type), POINTER :: ewald_env local
168 SUBROUTINE ewald_pw_init(ewald_pw, ewald_env, cell, cell_ref, print_section) argument
170 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | ewalds.F | 75 SUBROUTINE ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_set, & argument
78 TYPE(ewald_environment_type), POINTER :: ewald_env local
300 SUBROUTINE ewald_self(ewald_env, cell, atomic_kind_set, local_particles, e_self, & argument
303 TYPE(ewald_environment_type), POINTER :: ewald_env local
386 SUBROUTINE ewald_self_atom(ewald_env, atomic_kind_set, local_particles, e_self, & argument
389 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | fist_pol_scf.F | 72 SUBROUTINE fist_pol_evaluate(atomic_kind_set, multipoles, ewald_env, & argument
79 TYPE(ewald_environment_type), POINTER :: ewald_env local
139 SUBROUTINE fist_pol_evaluate_sc(atomic_kind_set, multipoles, ewald_env, ewald_pw, & argument
145 TYPE(ewald_environment_type), POINTER :: ewald_env local
352 SUBROUTINE fist_pol_evaluate_cg(atomic_kind_set, multipoles, ewald_env, ewald_pw, & argument
358 TYPE(ewald_environment_type), POINTER :: ewald_env local
670 SUBROUTINE eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, & argument
677 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | fist_environment_types.F | 82 TYPE(ewald_environment_type), POINTER :: ewald_env component
155 cell_ref, ewald_env, fist_nonbond_env, thermo, para_env, subsys, qmmm, & argument
167 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env local
296 molecule_set, cell_ref, ewald_env, & argument
308 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env local
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| H A D | fist_environment.F | 114 TYPE(ewald_environment_type), POINTER :: ewald_env local
228 ewald_env, force_env_section, subsys_section, & argument
235 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | force_fields.F | 85 molecule_kind_set, molecule_set, ewald_env, fist_nonbond_env, & argument
93 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | spme.F | 90 SUBROUTINE spme_evaluate(ewald_env, ewald_pw, box, particle_set, & argument
94 TYPE(ewald_environment_type), POINTER :: ewald_env local
460 SUBROUTINE spme_potential(ewald_env, ewald_pw, box, particle_set_a, charges_a, & argument
463 TYPE(ewald_environment_type), POINTER :: ewald_env local
594 SUBROUTINE spme_forces(ewald_env, ewald_pw, box, particle_set_a, charges_a, & argument
597 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | ewalds_multipole.F | 125 TYPE(ewald_environment_type), POINTER :: ewald_env local
350 SUBROUTINE ewald_multipole_SR(nonbond_env, ewald_env, atomic_kind_set, & argument
355 TYPE(ewald_environment_type), POINTER :: ewald_env local
529 SUBROUTINE ewald_multipole_bonded(nonbond_env, particle_set, ewald_env, & argument
535 TYPE(ewald_environment_type), POINTER :: ewald_env local
646 SUBROUTINE ewald_multipole_LR(ewald_env, ewald_pw, cell, particle_set, & argument
649 TYPE(ewald_environment_type), POINTER :: ewald_env local
1092 TYPE(ewald_environment_type), POINTER :: ewald_env local
1301 TYPE(ewald_environment_type), POINTER :: ewald_env local
1911 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | ewald_methods_tb.F | 83 SUBROUTINE tb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, & argument
86 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | qmmm_per_elpot.F | 339 SUBROUTINE qmmm_ewald_potential_init(ewald_env, ewald_pw, qmmm_coupl_type, mm_cell, para_env, & argument
341 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | ewald_environment_types.F | 86 TYPE(ewald_environment_type), POINTER :: ewald_env component
136 TYPE(ewald_environment_type), POINTER :: ewald_env local
200 TYPE(ewald_environment_type), POINTER :: ewald_env local
245 SUBROUTINE ewald_env_create(ewald_env, para_env) argument
246 TYPE(ewald_environment_type), POINTER :: ewald_env local
269 SUBROUTINE ewald_env_retain(ewald_env) argument
270 TYPE(ewald_environment_type), POINTER :: ewald_env local
287 SUBROUTINE ewald_env_release(ewald_env) argument
288 TYPE(ewald_environment_type), POINTER :: ewald_env local
314 SUBROUTINE read_ewald_section(ewald_env, ewald_section) argument
[all …]
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| H A D | ewald_pw_methods.F | 63 SUBROUTINE ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat) argument
65 TYPE(ewald_environment_type), POINTER :: ewald_env local
153 SUBROUTINE ewald_pw_rho0_setup(ewald_env, pw_grid, dg) argument
154 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | ewald_pw_types.F | 97 SUBROUTINE ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section) argument
99 TYPE(ewald_environment_type), POINTER :: ewald_env local
168 SUBROUTINE ewald_pw_init(ewald_pw, ewald_env, cell, cell_ref, print_section) argument
170 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | ewalds.F | 75 SUBROUTINE ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_set, & argument
78 TYPE(ewald_environment_type), POINTER :: ewald_env local
300 SUBROUTINE ewald_self(ewald_env, cell, atomic_kind_set, local_particles, e_self, & argument
303 TYPE(ewald_environment_type), POINTER :: ewald_env local
386 SUBROUTINE ewald_self_atom(ewald_env, atomic_kind_set, local_particles, e_self, & argument
389 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | fist_pol_scf.F | 72 SUBROUTINE fist_pol_evaluate(atomic_kind_set, multipoles, ewald_env, & argument
79 TYPE(ewald_environment_type), POINTER :: ewald_env local
139 SUBROUTINE fist_pol_evaluate_sc(atomic_kind_set, multipoles, ewald_env, ewald_pw, & argument
145 TYPE(ewald_environment_type), POINTER :: ewald_env local
352 SUBROUTINE fist_pol_evaluate_cg(atomic_kind_set, multipoles, ewald_env, ewald_pw, & argument
358 TYPE(ewald_environment_type), POINTER :: ewald_env local
670 SUBROUTINE eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, & argument
677 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | fist_environment_types.F | 82 TYPE(ewald_environment_type), POINTER :: ewald_env component
155 cell_ref, ewald_env, fist_nonbond_env, thermo, para_env, subsys, qmmm, & argument
167 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env local
296 molecule_set, cell_ref, ewald_env, & argument
308 TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env local
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| H A D | fist_environment.F | 114 TYPE(ewald_environment_type), POINTER :: ewald_env local
228 ewald_env, force_env_section, subsys_section, & argument
235 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | force_fields.F | 85 molecule_kind_set, molecule_set, ewald_env, fist_nonbond_env, & argument
93 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | spme.F | 90 SUBROUTINE spme_evaluate(ewald_env, ewald_pw, box, particle_set, & argument
94 TYPE(ewald_environment_type), POINTER :: ewald_env local
460 SUBROUTINE spme_potential(ewald_env, ewald_pw, box, particle_set_a, charges_a, & argument
463 TYPE(ewald_environment_type), POINTER :: ewald_env local
594 SUBROUTINE spme_forces(ewald_env, ewald_pw, box, particle_set_a, charges_a, & argument
597 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | ewalds_multipole.F | 122 TYPE(ewald_environment_type), POINTER :: ewald_env local
347 SUBROUTINE ewald_multipole_SR(nonbond_env, ewald_env, atomic_kind_set, & argument
352 TYPE(ewald_environment_type), POINTER :: ewald_env local
526 SUBROUTINE ewald_multipole_bonded(nonbond_env, particle_set, ewald_env, & argument
532 TYPE(ewald_environment_type), POINTER :: ewald_env local
643 SUBROUTINE ewald_multipole_LR(ewald_env, ewald_pw, cell, particle_set, & argument
646 TYPE(ewald_environment_type), POINTER :: ewald_env local
1089 TYPE(ewald_environment_type), POINTER :: ewald_env local
1298 TYPE(ewald_environment_type), POINTER :: ewald_env local
1907 TYPE(ewald_environment_type), POINTER :: ewald_env local
[all …]
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| H A D | ewald_methods_tb.F | 83 SUBROUTINE tb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, & argument
86 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | qs_environment_methods.F | 216 TYPE(ewald_environment_type), POINTER :: ewald_env local
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| H A D | qmmm_per_elpot.F | 339 SUBROUTINE qmmm_ewald_potential_init(ewald_env, ewald_pw, qmmm_coupl_type, mm_cell, para_env, & argument
341 TYPE(ewald_environment_type), POINTER :: ewald_env local
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