| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | admm_dm_methods.F | 51 SUBROUTINE admm_dm_calc_rho_aux(ks_env) argument
52 TYPE(qs_ks_env_type), POINTER :: ks_env local
88 SUBROUTINE admm_dm_merge_ks_matrix(ks_env) argument
89 TYPE(qs_ks_env_type), POINTER :: ks_env local
132 SUBROUTINE map_dm_projection(ks_env) argument
195 SUBROUTINE map_dm_blocked(ks_env) argument
241 SUBROUTINE update_rho_aux(ks_env) argument
289 SUBROUTINE merge_dm_projection(ks_env, matrix_ks_merge) argument
326 SUBROUTINE merge_dm_blocked(ks_env, matrix_ks_merge) argument
362 SUBROUTINE purify_mcweeny(ks_env) argument
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| H A D | qs_ks_types.F | 226 TYPE(qs_ks_env_type), POINTER :: ks_env component
236 SUBROUTINE qs_ks_env_create(ks_env) argument
237 TYPE(qs_ks_env_type), POINTER :: ks_env local
346 SUBROUTINE get_ks_env(ks_env, v_hartree_rspace, & argument
370 TYPE(qs_ks_env_type), POINTER :: ks_env local
603 SUBROUTINE set_ks_env(ks_env, v_hartree_rspace, & argument
621 TYPE(qs_ks_env_type), POINTER :: ks_env local
771 SUBROUTINE qs_ks_release(ks_env) argument
772 TYPE(qs_ks_env_type), POINTER :: ks_env local
894 SUBROUTINE qs_ks_retain(ks_env) argument
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| H A D | qs_overlap.F | 115 SUBROUTINE build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, & argument
119 TYPE(qs_ks_env_type), POINTER :: ks_env local
166 TYPE(qs_ks_env_type), POINTER :: ks_env local
557 SUBROUTINE build_overlap_matrix_simple(ks_env, matrix_s, & argument
560 TYPE(qs_ks_env_type), POINTER :: ks_env local
783 SUBROUTINE build_overlap_force(ks_env, force, basis_type_a, basis_type_b, & argument
786 TYPE(qs_ks_env_type), POINTER :: ks_env local
986 SUBROUTINE create_sab_matrix_1d(ks_env, matrix_s, matrix_name, & argument
989 TYPE(qs_ks_env_type), POINTER :: ks_env local
1080 SUBROUTINE create_sab_matrix_2d(ks_env, matrix_s, matrix_name, & argument
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| H A D | qs_vxc.F | 99 SUBROUTINE qs_vxc_create(ks_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, & argument
103 TYPE(qs_ks_env_type), POINTER :: ks_env local
638 SUBROUTINE qs_xc_density(ks_env, rho_struct, xc_section, xc_den) argument
640 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_kinetic.F | 88 SUBROUTINE build_kinetic_matrix(ks_env, matrix_t, matrixkp_t, matrix_name, & argument
92 TYPE(qs_ks_env_type), POINTER :: ks_env local
131 SUBROUTINE build_kinetic_matrix_low(ks_env, matrix_t, matrixkp_t, matrix_name, basis_type, & argument
134 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_environment_methods.F | 109 TYPE(qs_ks_env_type), POINTER :: ks_env local
225 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_ks_qmmm_types.F | 66 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_env component
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| H A D | stm_images.F | 121 TYPE(qs_ks_env_type), POINTER :: ks_env local
256 SUBROUTINE stm_cubes(ks_env, stm_section, stm_density_ao, wf_r, wf_g, mo_arrays, evals, & argument
260 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_scf_loop_utils.F | 139 TYPE(qs_ks_env_type), POINTER :: ks_env local
631 SUBROUTINE qs_scf_rho_update(rho, qs_env, scf_env, ks_env, mix_rho) argument
635 TYPE(qs_ks_env_type), POINTER :: ks_env local
677 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_tddfpt_module.F | 74 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_local_properties.F | 108 TYPE(qs_ks_env_type), POINTER :: ks_env local
288 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | admm_dm_methods.F | 50 SUBROUTINE admm_dm_calc_rho_aux(ks_env) argument
51 TYPE(qs_ks_env_type), POINTER :: ks_env local
87 SUBROUTINE admm_dm_merge_ks_matrix(ks_env) argument
88 TYPE(qs_ks_env_type), POINTER :: ks_env local
131 SUBROUTINE map_dm_projection(ks_env) argument
194 SUBROUTINE map_dm_blocked(ks_env) argument
240 SUBROUTINE update_rho_aux(ks_env) argument
284 SUBROUTINE merge_dm_projection(ks_env, matrix_ks_merge) argument
321 SUBROUTINE merge_dm_blocked(ks_env, matrix_ks_merge) argument
357 SUBROUTINE purify_mcweeny(ks_env) argument
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| H A D | qs_ks_types.F | 226 TYPE(qs_ks_env_type), POINTER :: ks_env component
236 SUBROUTINE qs_ks_env_create(ks_env) argument
237 TYPE(qs_ks_env_type), POINTER :: ks_env local
346 SUBROUTINE get_ks_env(ks_env, v_hartree_rspace, & argument
370 TYPE(qs_ks_env_type), POINTER :: ks_env local
603 SUBROUTINE set_ks_env(ks_env, v_hartree_rspace, & argument
621 TYPE(qs_ks_env_type), POINTER :: ks_env local
771 SUBROUTINE qs_ks_release(ks_env) argument
772 TYPE(qs_ks_env_type), POINTER :: ks_env local
913 SUBROUTINE qs_ks_retain(ks_env) argument
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| H A D | qs_vxc.F | 99 SUBROUTINE qs_vxc_create(ks_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, & argument
103 TYPE(qs_ks_env_type), POINTER :: ks_env local
638 SUBROUTINE qs_xc_density(ks_env, rho_struct, xc_section, xc_den) argument
640 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_overlap.F | 115 SUBROUTINE build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, & argument
119 TYPE(qs_ks_env_type), POINTER :: ks_env local
471 SUBROUTINE build_overlap_matrix_simple(ks_env, matrix_s, & argument
474 TYPE(qs_ks_env_type), POINTER :: ks_env local
678 SUBROUTINE build_overlap_force(ks_env, force, basis_type_a, basis_type_b, & argument
681 TYPE(qs_ks_env_type), POINTER :: ks_env local
862 SUBROUTINE create_sab_matrix_1d(ks_env, matrix_s, matrix_name, & argument
865 TYPE(qs_ks_env_type), POINTER :: ks_env local
956 SUBROUTINE create_sab_matrix_2d(ks_env, matrix_s, matrix_name, & argument
959 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_ks_qmmm_types.F | 66 TYPE(qs_ks_qmmm_env_type), POINTER :: ks_env component
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| H A D | qs_environment_methods.F | 108 TYPE(qs_ks_env_type), POINTER :: ks_env local
224 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | stm_images.F | 121 TYPE(qs_ks_env_type), POINTER :: ks_env local
256 SUBROUTINE stm_cubes(ks_env, stm_section, stm_density_ao, wf_r, wf_g, mo_arrays, evals, & argument
260 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_scf_loop_utils.F | 139 TYPE(qs_ks_env_type), POINTER :: ks_env local
597 SUBROUTINE qs_scf_rho_update(rho, qs_env, scf_env, ks_env, mix_rho) argument
601 TYPE(qs_ks_env_type), POINTER :: ks_env local
643 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_tddfpt_module.F | 74 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | qs_local_properties.F | 108 TYPE(qs_ks_env_type), POINTER :: ks_env local
283 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
| H A D | rt_hfx_utils.F | 60 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | rt_propagation_utils.F | 105 TYPE(qs_ks_env_type), POINTER :: ks_env local
360 TYPE(qs_ks_env_type), POINTER :: ks_env local
428 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
| H A D | rt_hfx_utils.F | 60 TYPE(qs_ks_env_type), POINTER :: ks_env local
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| H A D | rt_propagation_utils.F | 105 TYPE(qs_ks_env_type), POINTER :: ks_env local
360 TYPE(qs_ks_env_type), POINTER :: ks_env local
428 TYPE(qs_ks_env_type), POINTER :: ks_env local
|