Searched refs:stm_section (Results 1 – 4 of 4) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | stm_images.F | 92 SUBROUTINE th_stm_image(qs_env, stm_section, particles, unoccupied_orbs, & argument
96 TYPE(section_vals_type), POINTER :: stm_section local
139 CALL section_vals_val_get(stm_section, "APPEND", l_val=append_cube)
140 CALL section_vals_val_get(stm_section, "BIAS", r_vals=stm_biases)
142 CALL section_vals_val_get(stm_section, "TH_TORB", n_rep_val=n_rep)
149 CALL section_vals_val_get(stm_section, "TH_TORB", &
207 CALL stm_cubes(ks_env, stm_section, stm_density_ao, wf_r, wf_g, mo_arrays, evals, &
256 SUBROUTINE stm_cubes(ks_env, stm_section, stm_density_ao, wf_r, wf_g, mo_arrays, evals, & argument
261 TYPE(section_vals_type), POINTER :: stm_section local
383 unit_nr = cp_print_key_unit_nr(logger, stm_section, extension=".cube", &
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| H A D | qs_scf_post_gpw.F | 281 stm_section local
407 stm_section => section_vals_get_subs_vals(input, "DFT%PRINT%STM")
408 CALL section_vals_get(stm_section, explicit=do_stm)
410 IF (do_stm) nlumo_stm = section_get_ival(stm_section, "NLUMO")
695 CALL th_stm_image(qs_env, stm_section, particles, unoccupied_orbs_stm, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | stm_images.F | 92 SUBROUTINE th_stm_image(qs_env, stm_section, particles, unoccupied_orbs, & argument
96 TYPE(section_vals_type), POINTER :: stm_section local
139 CALL section_vals_val_get(stm_section, "APPEND", l_val=append_cube)
140 CALL section_vals_val_get(stm_section, "BIAS", r_vals=stm_biases)
142 CALL section_vals_val_get(stm_section, "TH_TORB", n_rep_val=n_rep)
149 CALL section_vals_val_get(stm_section, "TH_TORB", &
207 CALL stm_cubes(ks_env, stm_section, stm_density_ao, wf_r, wf_g, mo_arrays, evals, &
256 SUBROUTINE stm_cubes(ks_env, stm_section, stm_density_ao, wf_r, wf_g, mo_arrays, evals, & argument
261 TYPE(section_vals_type), POINTER :: stm_section local
383 unit_nr = cp_print_key_unit_nr(logger, stm_section, extension=".cube", &
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| H A D | qs_scf_post_gpw.F | 279 stm_section local
405 stm_section => section_vals_get_subs_vals(input, "DFT%PRINT%STM")
406 CALL section_vals_get(stm_section, explicit=do_stm)
408 IF (do_stm) nlumo_stm = section_get_ival(stm_section, "NLUMO")
693 CALL th_stm_image(qs_env, stm_section, particles, unoccupied_orbs_stm, &
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