| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xc_adiabatic_utils.F | 91 TYPE(qs_rho_type), POINTER :: rho_xc local
97 input, xc_section, rho_xc, ks_env, rho_ao, rho_ao_resp)
103 rho_xc=rho_xc, &
161 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_xc, xc_section=xc_section, &
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| H A D | qs_update_s_mstruct.F | 275 rho_external, rho_xc local
283 rho_xc=rho_xc, &
294 CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
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| H A D | qs_rho_methods.F | 369 TYPE(qs_rho_type), POINTER :: rho_xc local
375 NULLIFY (dft_control, rho_xc, ks_env, rho_ao, rho_r, rho_g, drho_r, drho_g, tau_r, tau_g)
497 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_xc, &
501 CALL qs_rho_get(rho_xc, &
524 CALL qs_rho_set(rho_xc, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
534 CALL qs_rho_set(rho_xc, drho_r_valid=.TRUE., drho_g_valid=.TRUE.)
547 CALL qs_rho_set(rho_xc, tau_r_valid=.TRUE., tau_g_valid=.TRUE.)
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| H A D | qs_ks_types.F | 172 rho_xc => Null(), & component
247 CALL qs_rho_create(ks_env%rho_xc)
356 rho_buffer, rho_xc, & argument
384 rho_buffer, rho_xc local
465 IF (PRESENT(rho_xc)) rho_xc => ks_env%rho_xc
814 IF (ASSOCIATED(ks_env%rho_xc)) &
815 CALL qs_rho_release(ks_env%rho_xc)
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| H A D | qs_linres_epr_nablavks.F | 159 TYPE(qs_rho_type), POINTER :: rho, rho_xc local
196 NULLIFY (rho_xc)
265 rho_xc=rho_xc, &
885 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_xc, xc_section=xc_section, &
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| H A D | qs_ks_methods.F | 250 TYPE(qs_rho_type), POINTER :: rho, rho_struct, rho_xc local
263 ks_env, ks_matrix, rho, energy, rho_xc, rho_r, rho_ao, rho_core)
288 rho_xc=rho_xc, &
361 CPASSERT(ASSOCIATED(rho_xc))
588 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
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| H A D | qs_environment_types.F | 513 rho_buffer, rho_xc, pw_env, ewald_env, ewald_pw, active_space, & argument
569 rho_buffer, rho_xc local
807 rho_xc=rho_xc, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xc_adiabatic_utils.F | 90 TYPE(qs_rho_type), POINTER :: rho_xc local
96 input, xc_section, rho_xc, ks_env, rho_ao)
102 rho_xc=rho_xc, &
158 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_xc, xc_section=xc_section, &
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| H A D | qs_update_s_mstruct.F | 275 rho_external, rho_xc local
283 rho_xc=rho_xc, &
294 CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
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| H A D | qs_rho_methods.F | 362 TYPE(qs_rho_type), POINTER :: rho_xc local
367 NULLIFY (dft_control, rho_xc, ks_env, rho_ao, rho_r, rho_g, drho_r, drho_g, tau_r, tau_g)
487 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_xc)
488 CALL qs_rho_get(rho_xc, &
511 CALL qs_rho_set(rho_xc, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
521 CALL qs_rho_set(rho_xc, drho_r_valid=.TRUE., drho_g_valid=.TRUE.)
534 CALL qs_rho_set(rho_xc, tau_r_valid=.TRUE., tau_g_valid=.TRUE.)
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| H A D | qs_ks_types.F | 172 rho_xc => Null(), & component
247 CALL qs_rho_create(ks_env%rho_xc)
356 rho_buffer, rho_xc, & argument
384 rho_buffer, rho_xc local
465 IF (PRESENT(rho_xc)) rho_xc => ks_env%rho_xc
814 IF (ASSOCIATED(ks_env%rho_xc)) &
815 CALL qs_rho_release(ks_env%rho_xc)
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| H A D | qs_ks_methods.F | 245 TYPE(qs_rho_type), POINTER :: rho, rho_struct, rho_xc local
259 ks_matrix, rho, energy, rho_xc, rho_r, rho_ao, rho_core)
284 rho_xc=rho_xc, &
357 CPASSERT(ASSOCIATED(rho_xc))
551 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
573 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
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| H A D | qs_linres_epr_nablavks.F | 154 TYPE(qs_rho_type), POINTER :: rho, rho_xc local
191 NULLIFY (rho_xc)
259 rho_xc=rho_xc, &
877 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_xc, xc_section=xc_section, &
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| H A D | qs_environment_types.F | 501 rho_buffer, rho_xc, pw_env, ewald_env, ewald_pw, active_space, & argument
557 rho_buffer, rho_xc local
787 rho_xc=rho_xc, &
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