| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | ec_environment.F | 64 SUBROUTINE ec_env_create(qs_env, ec_env, dft_section) argument
67 TYPE(section_vals_type), POINTER :: dft_section local
86 SUBROUTINE init_ec_env(qs_env, ec_env, dft_section) argument
89 TYPE(section_vals_type), OPTIONAL, POINTER :: dft_section local
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| H A D | cp_control_utils.F | 86 SUBROUTINE read_dft_control(dft_control, dft_section) argument
88 TYPE(section_vals_type), POINTER :: dft_section local
517 SUBROUTINE read_mgrid_section(qs_control, dft_section) argument
520 TYPE(section_vals_type), POINTER :: dft_section local
1155 SUBROUTINE read_tddfpt_control(t_control, dft_section) argument
1157 TYPE(section_vals_type), POINTER :: dft_section local
1339 SUBROUTINE write_dft_control(dft_control, dft_section) argument
1341 TYPE(section_vals_type), POINTER :: dft_section local
1540 SUBROUTINE write_xtb_control(xtb_control, dft_section) argument
1602 SUBROUTINE write_qs_control(qs_control, dft_section) argument
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| H A D | rel_control_types.F | 153 SUBROUTINE rel_c_read_parameters(rel_control, dft_section) argument
156 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | qs_scf_csr_write.F | 73 TYPE(section_vals_type), POINTER :: dft_section local
125 TYPE(section_vals_type), POINTER :: dft_section local
166 SUBROUTINE write_matrix_csr(dft_section, matrix_to_print, matrix_to_print_kp, kpoints, prefix) argument
167 TYPE(section_vals_type), INTENT(IN), POINTER :: dft_section local
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| H A D | qs_dos.F | 58 SUBROUTINE calculate_dos(mos, qs_env, dft_section) argument
62 TYPE(section_vals_type), POINTER :: dft_section local
198 SUBROUTINE calculate_dos_kp(kpoints, qs_env, dft_section) argument
202 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | qs_mo_io.F | 111 SUBROUTINE write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set) argument
115 TYPE(section_vals_type), POINTER :: dft_section local
175 SUBROUTINE write_dm_binary_restart(mo_array, dft_section, tmpl_matrix) argument
178 TYPE(section_vals_type), POINTER :: dft_section local
238 SUBROUTINE write_rt_mos_to_restart(mo_array, rt_mos, particle_set, dft_section, & argument
244 TYPE(section_vals_type), POINTER :: dft_section local
509 TYPE(section_vals_type), POINTER :: dft_section local
590 particle_set, para_env, id_nr, multiplicity, dft_section) argument
599 TYPE(section_vals_type), POINTER :: dft_section local
990 before, dft_section, spin, last, kpt) argument
[all …]
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| H A D | qs_scf_post_scf.F | 51 TYPE(section_vals_type), POINTER :: dft_section, print_section local
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| H A D | qs_scf_wfn_mix.F | 61 SUBROUTINE wfn_mix(mos, particle_set, dft_section, qs_kind_set, & argument
66 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | xas_control.F | 211 SUBROUTINE write_xas_control(xas_control, dft_section) argument
214 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | kpoint_io.F | 73 SUBROUTINE write_kpoints_restart(denmat, kpoints, scf_env, dft_section, & argument
79 TYPE(section_vals_type), POINTER :: dft_section local
298 para_env, id_nr, dft_section, natom_mismatch) argument
306 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | qs_tddfpt_module.F | 76 TYPE(section_vals_type), POINTER :: dft_section, input local
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| H A D | qs_dispersion_utils.F | 203 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | qs_scf_output.F | 160 SUBROUTINE qs_scf_write_mos(mos, atomic_kind_set, qs_kind_set, particle_set, dft_section) argument
165 TYPE(section_vals_type), POINTER :: dft_section local
529 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section local
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| H A D | localization_tb.F | 108 TYPE(section_vals_type), POINTER :: dft_section, loc_print_section, & local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | cp_control_utils.F | 86 SUBROUTINE read_dft_control(dft_control, dft_section) argument
88 TYPE(section_vals_type), POINTER :: dft_section local
497 SUBROUTINE read_mgrid_section(qs_control, dft_section) argument
500 TYPE(section_vals_type), POINTER :: dft_section local
1136 SUBROUTINE read_tddfpt_control(t_control, dft_section) argument
1138 TYPE(section_vals_type), POINTER :: dft_section local
1303 SUBROUTINE write_dft_control(dft_control, dft_section) argument
1305 TYPE(section_vals_type), POINTER :: dft_section local
1504 SUBROUTINE write_xtb_control(xtb_control, dft_section) argument
1566 SUBROUTINE write_qs_control(qs_control, dft_section) argument
[all …]
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| H A D | rel_control_types.F | 153 SUBROUTINE rel_c_read_parameters(rel_control, dft_section) argument
156 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | qs_mo_io.F | 111 SUBROUTINE write_mo_set_to_restart(mo_array, particle_set, dft_section, qs_kind_set) argument
115 TYPE(section_vals_type), POINTER :: dft_section local
175 SUBROUTINE write_dm_binary_restart(mo_array, dft_section, tmpl_matrix) argument
178 TYPE(section_vals_type), POINTER :: dft_section local
238 SUBROUTINE write_rt_mos_to_restart(mo_array, rt_mos, particle_set, dft_section, & argument
244 TYPE(section_vals_type), POINTER :: dft_section local
509 TYPE(section_vals_type), POINTER :: dft_section local
590 particle_set, para_env, id_nr, multiplicity, dft_section) argument
599 TYPE(section_vals_type), POINTER :: dft_section local
990 before, dft_section, spin, last, kpt) argument
[all …]
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| H A D | qs_scf_post_scf.F | 51 TYPE(section_vals_type), POINTER :: dft_section, print_section local
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| H A D | qs_scf_wfn_mix.F | 61 SUBROUTINE wfn_mix(mos, particle_set, dft_section, qs_kind_set, & argument
66 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | xas_control.F | 211 SUBROUTINE write_xas_control(xas_control, dft_section) argument
214 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | kpoint_io.F | 73 SUBROUTINE write_kpoints_restart(denmat, kpoints, scf_env, dft_section, & argument
79 TYPE(section_vals_type), POINTER :: dft_section local
298 para_env, id_nr, dft_section, natom_mismatch) argument
306 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | qs_tddfpt_module.F | 76 TYPE(section_vals_type), POINTER :: dft_section, input local
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| H A D | qs_dispersion_utils.F | 203 TYPE(section_vals_type), POINTER :: dft_section local
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| H A D | qs_scf_post_gpw.F | 913 SUBROUTINE qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, & argument
915 TYPE(section_vals_type), POINTER :: input, dft_section local
1019 TYPE(section_vals_type), POINTER :: input, dft_section local
1168 SUBROUTINE qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit) argument
1170 TYPE(section_vals_type), POINTER :: input, dft_section local
2687 TYPE(section_vals_type), POINTER :: dft_section local
2764 TYPE(section_vals_type), POINTER :: dft_section local
2847 TYPE(section_vals_type), POINTER :: dft_section local
3047 TYPE(section_vals_type), POINTER :: dft_section local
3124 TYPE(section_vals_type), POINTER :: dft_section local
[all …]
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| H A D | qs_scf_output.F | 160 SUBROUTINE qs_scf_write_mos(mos, atomic_kind_set, qs_kind_set, particle_set, dft_section) argument
165 TYPE(section_vals_type), POINTER :: dft_section local
518 TYPE(section_vals_type), POINTER :: dft_section, input, scf_section local
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