| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | ec_environment.F | 64 SUBROUTINE ec_env_create(qs_env, ec_env, dft_section) argument
66 TYPE(energy_correction_type), POINTER :: ec_env local
86 SUBROUTINE init_ec_env(qs_env, ec_env, dft_section) argument
88 TYPE(energy_correction_type), POINTER :: ec_env local
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| H A D | energy_corrections.F | 201 TYPE(energy_correction_type), POINTER :: ec_env local
302 TYPE(energy_correction_type), POINTER :: ec_env local
354 SUBROUTINE ec_disp(qs_env, ec_env, calculate_forces) argument
375 SUBROUTINE ec_build_core_hamiltonian(qs_env, ec_env) argument
483 SUBROUTINE ec_build_ks_matrix(qs_env, ec_env) argument
619 SUBROUTINE ec_build_core_hamiltonian_force(qs_env, ec_env) argument
779 SUBROUTINE ec_build_ks_matrix_force(qs_env, ec_env) argument
1116 SUBROUTINE ec_ks_solver(qs_env, ec_env) argument
1599 SUBROUTINE ec_energy(ec_env, unit_nr) argument
1650 SUBROUTINE ec_build_neighborlist(qs_env, ec_env) argument
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| H A D | ec_env_types.F | 101 SUBROUTINE ec_env_release(ec_env) argument
102 TYPE(energy_correction_type), POINTER :: ec_env local
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| H A D | ec_efield_local.F | 73 SUBROUTINE ec_efield_local_operator(qs_env, ec_env, calculate_forces) argument
76 TYPE(energy_correction_type), POINTER :: ec_env local
107 SUBROUTINE ec_efield_integrals(qs_env, ec_env, rpoint) argument
110 TYPE(energy_correction_type), POINTER :: ec_env local
148 SUBROUTINE ec_efield_mo_derivatives(qs_env, ec_env, rpoint, calculate_forces) argument
150 TYPE(energy_correction_type), POINTER :: ec_env local
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| H A D | qs_environment_types.F | 285 TYPE(energy_correction_type), POINTER :: ec_env component
504 …SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_ce…
641 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env local
1080 … do_transport, transport_env, lri_env, lri_density, ec_env, dispersion_env, & argument
1142 TYPE(energy_correction_type), OPTIONAL, POINTER :: ec_env local
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| H A D | qs_environment.F | 267 TYPE(energy_correction_type), POINTER :: ec_env local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | kg_energy_corrections.F | 139 TYPE(energy_correction_type), POINTER :: ec_env local
209 TYPE(energy_correction_type), POINTER :: ec_env local
312 SUBROUTINE ec_build_ks_matrix(qs_env, ec_env) argument
314 TYPE(energy_correction_type), POINTER :: ec_env local
477 SUBROUTINE ec_ks_solver(qs_env, ec_env) argument
480 TYPE(energy_correction_type), POINTER :: ec_env local
540 SUBROUTINE mao_create_matrices(ec_env, ksmat, smat, pmat) argument
542 TYPE(energy_correction_type), POINTER :: ec_env local
607 SUBROUTINE mao_release_matrices(ec_env, ksmat, smat, pmat) argument
763 SUBROUTINE ec_energy(qs_env, ec_env, unit_nr) argument
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| H A D | kg_environment_types.F | 120 TYPE(energy_correction_type) :: ec_env component
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