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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_rho_types.F133 CPASSERT(ASSOCIATED(rho_struct))
135 rho_struct%ref_count = rho_struct%ref_count + 1
152 IF (ASSOCIATED(rho_struct)) THEN
154 rho_struct%ref_count = rho_struct%ref_count - 1
157 DEALLOCATE (rho_struct)
161 NULLIFY (rho_struct)
170 SUBROUTINE qs_rho_clear(rho_struct) argument
181 DEALLOCATE (rho_struct%rho_r)
199 DEALLOCATE (rho_struct%tau_r)
205 DEALLOCATE (rho_struct%rho_g)
[all …]
H A Dkg_correction.F162 CALL qs_rho_create(rho_struct)
170 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
195 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
224 CALL qs_rho_release(rho_struct)
294 CALL qs_rho_create(rho_struct)
319 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
347 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
457 NULLIFY (rho_struct)
458 CALL qs_rho_create(rho_struct)
474 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
[all …]
H A Dqs_rho_methods.F334 TYPE(qs_rho_type), POINTER :: rho_struct local
371 CPASSERT(ASSOCIATED(rho_struct))
382 CALL qs_rho_get(rho_struct, &
410 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
413 lri_rho_struct=rho_struct, &
420 CALL qs_rho_get(rho_struct, rho_ao=rho_ao)
422 lri_rho_struct=rho_struct, &
427 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
442 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
457 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
[all …]
H A Dqs_local_properties.F109 TYPE(qs_rho_type), POINTER :: rho, rho_struct local
210 CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
212 CALL qs_xc_density(ks_env, rho_struct, xc_section, xc_density)
284 TYPE(qs_rho_type), POINTER :: rho_struct local
350 CALL get_qs_env(qs_env, ks_env=ks_env, input=input, rho=rho_struct)
353 CALL qs_xc_density(ks_env, rho_struct, xc_section, xc_density)
H A Dqs_elf_methods.F84 TYPE(qs_rho_type), POINTER :: rho_struct local
88 …NULLIFY (rho_struct, rho_r, drho_g, drho_r, tau_r, tau_g, pw_env, auxbas_pw_pool, pw_pools, tmp_g,…
91 CALL get_qs_env(qs_env, ks_env=ks_env, pw_env=pw_env, rho=rho_struct)
93 CALL qs_rho_get(rho_struct, &
H A Dqs_vxc.F99 SUBROUTINE qs_vxc_create(ks_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, & argument
104 TYPE(qs_rho_type), POINTER :: rho_struct local
162 CALL qs_rho_get(rho_struct, &
188 CPASSERT(ASSOCIATED(rho_struct))
638 SUBROUTINE qs_xc_density(ks_env, rho_struct, xc_section, xc_den) argument
641 TYPE(qs_rho_type), POINTER :: rho_struct local
670 CALL qs_rho_get(rho_struct, &
696 CPASSERT(ASSOCIATED(rho_struct))
H A Dqs_ks_methods.F245 TYPE(qs_rho_type), POINTER :: rho, rho_struct, rho_xc local
253 mo_derivs, my_rho, rho_struct, para_env, pw_env, virial, &
551 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
553 CALL get_qs_env(qs_env=qs_env, rho_aux_fit=rho_struct)
557 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
561 NULLIFY (rho_struct)
573 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
575 CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
591 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
607 NULLIFY (rho_struct)
H A Dxc_adiabatic_utils.F158 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_xc, xc_section=xc_section, &
162 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho, xc_section=xc_section, &
H A Dnegf_env_types.F409 TYPE(qs_rho_type), POINTER :: rho_struct local
421 rho=rho_struct, &
423 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
566 TYPE(qs_rho_type), POINTER :: rho_struct local
577 rho=rho_struct, &
579 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
H A Dnegf_methods.F360 TYPE(qs_rho_type), POINTER :: rho_struct local
373 rho=rho_struct, subsys=subsys)
374 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_qs_kp)
646 TYPE(qs_rho_type), POINTER :: rho_struct local
658 para_env=para_env, rho=rho_struct, subsys=subsys)
694 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_qs_kp)
916 TYPE(qs_rho_type), POINTER :: rho_struct local
971 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_qs_kp)
1022 CALL mixing_init(negf_env%mixing_method, rho_struct, negf_env%mixing_storage, para_env)
1192 CALL qs_rho_update_rho(rho_struct, qs_env=qs_env)
[all …]
H A Dlri_optimize_ri_basis.F112 TYPE(qs_rho_type), POINTER :: rho_struct local
116 lri_opt, lri_optbas_section, rho_struct)
121 para_env=para_env, rho=rho_struct)
124 CALL qs_rho_get(rho_struct, rho_ao_kp=pmatrix)
H A Dlri_environment_methods.F342 SUBROUTINE lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist) argument
344 TYPE(qs_rho_type), POINTER :: rho_struct local
362 CPASSERT(ASSOCIATED(rho_struct))
366 CALL qs_rho_get(rho_struct, rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
379 CALL qs_rho_set(rho_struct, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_rho_types.F133 CPASSERT(ASSOCIATED(rho_struct))
135 rho_struct%ref_count = rho_struct%ref_count + 1
152 IF (ASSOCIATED(rho_struct)) THEN
154 rho_struct%ref_count = rho_struct%ref_count - 1
157 DEALLOCATE (rho_struct)
161 NULLIFY (rho_struct)
170 SUBROUTINE qs_rho_clear(rho_struct) argument
181 DEALLOCATE (rho_struct%rho_r)
199 DEALLOCATE (rho_struct%tau_r)
205 DEALLOCATE (rho_struct%rho_g)
[all …]
H A Dkg_correction.F190 CALL qs_rho_create(rho_struct)
228 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
275 rho_struct=rho_struct, &
313 CALL qs_rho_release(rho_struct)
387 CALL qs_rho_create(rho_struct)
412 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
440 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
550 NULLIFY (rho_struct)
551 CALL qs_rho_create(rho_struct)
567 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
[all …]
H A Dqs_rho_methods.F337 TYPE(qs_rho_type), POINTER :: rho_struct local
379 CPASSERT(ASSOCIATED(rho_struct))
390 CALL qs_rho_get(rho_struct, &
418 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
421 lri_rho_struct=rho_struct, &
428 CALL qs_rho_get(rho_struct, rho_ao=rho_ao)
430 lri_rho_struct=rho_struct, &
435 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
450 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
465 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
[all …]
H A Dqs_local_properties.F109 TYPE(qs_rho_type), POINTER :: rho, rho_struct local
215 CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
217 CALL qs_xc_density(ks_env, rho_struct, xc_section, xc_density)
289 TYPE(qs_rho_type), POINTER :: rho_struct local
355 CALL get_qs_env(qs_env, ks_env=ks_env, input=input, rho=rho_struct)
358 CALL qs_xc_density(ks_env, rho_struct, xc_section, xc_density)
H A Dqs_elf_methods.F84 TYPE(qs_rho_type), POINTER :: rho_struct local
88 …NULLIFY (rho_struct, rho_r, drho_g, drho_r, tau_r, tau_g, pw_env, auxbas_pw_pool, pw_pools, tmp_g,…
91 CALL get_qs_env(qs_env, ks_env=ks_env, pw_env=pw_env, rho=rho_struct)
93 CALL qs_rho_get(rho_struct, &
H A Dqs_vxc.F99 SUBROUTINE qs_vxc_create(ks_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, & argument
104 TYPE(qs_rho_type), POINTER :: rho_struct local
162 CALL qs_rho_get(rho_struct, &
188 CPASSERT(ASSOCIATED(rho_struct))
638 SUBROUTINE qs_xc_density(ks_env, rho_struct, xc_section, xc_den) argument
641 TYPE(qs_rho_type), POINTER :: rho_struct local
670 CALL qs_rho_get(rho_struct, &
696 CPASSERT(ASSOCIATED(rho_struct))
H A Dxc_adiabatic_utils.F161 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_xc, xc_section=xc_section, &
165 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho, xc_section=xc_section, &
H A Dqs_ks_methods.F250 TYPE(qs_rho_type), POINTER :: rho, rho_struct, rho_xc local
258 rho_struct, para_env, pw_env, virial, vppl_rspace, &
560 CALL get_qs_env(qs_env=qs_env, rho_aux_fit=rho_struct)
563 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
576 NULLIFY (rho_struct)
588 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
590 CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
606 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
622 NULLIFY (rho_struct)
H A Dnegf_env_types.F409 TYPE(qs_rho_type), POINTER :: rho_struct local
421 rho=rho_struct, &
423 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
566 TYPE(qs_rho_type), POINTER :: rho_struct local
577 rho=rho_struct, &
579 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
H A Dnegf_methods.F360 TYPE(qs_rho_type), POINTER :: rho_struct local
373 rho=rho_struct, subsys=subsys)
374 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_qs_kp)
646 TYPE(qs_rho_type), POINTER :: rho_struct local
658 para_env=para_env, rho=rho_struct, subsys=subsys)
694 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_qs_kp)
916 TYPE(qs_rho_type), POINTER :: rho_struct local
971 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_qs_kp)
1022 CALL mixing_init(negf_env%mixing_method, rho_struct, negf_env%mixing_storage, para_env)
1192 CALL qs_rho_update_rho(rho_struct, qs_env=qs_env)
[all …]
H A Dlri_optimize_ri_basis.F112 TYPE(qs_rho_type), POINTER :: rho_struct local
116 lri_opt, lri_optbas_section, rho_struct)
121 para_env=para_env, rho=rho_struct)
124 CALL qs_rho_get(rho_struct, rho_ao_kp=pmatrix)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/
H A Drt_propagation_utils.F242 TYPE(qs_rho_type), POINTER :: rho_struct local
246 NULLIFY (atomic_kind_set, qs_kind_set, mo_array, particle_set, rho_struct, para_env)
256 rho=rho_struct, &
267 CALL qs_rho_get(rho_struct, rho_ao=p_rmpv)
373 CALL qs_rho_get(rho_struct=rho, rho_ao=rho_ao)
400 CALL qs_rho_get(rho_struct=rho, rho_ao_im=rho_ao_im)
442 CALL qs_rho_get(rho_struct=rho, rho_ao=rho_ao)
443 … IF (rtp%do_hfx .OR. rtp%track_imag_density) CALL qs_rho_get(rho_struct=rho, rho_ao_im=rho_ao_im)
/dports/science/cp2k-data/cp2k-7.1.0/src/emd/
H A Drt_propagation_utils.F242 TYPE(qs_rho_type), POINTER :: rho_struct local
246 NULLIFY (atomic_kind_set, qs_kind_set, mo_array, particle_set, rho_struct, para_env)
256 rho=rho_struct, &
267 CALL qs_rho_get(rho_struct, rho_ao=p_rmpv)
373 CALL qs_rho_get(rho_struct=rho, rho_ao=rho_ao)
400 CALL qs_rho_get(rho_struct=rho, rho_ao_im=rho_ao_im)
442 CALL qs_rho_get(rho_struct=rho, rho_ao=rho_ao)
443 IF (rtp%do_hfx .OR. rtp%magnetic) CALL qs_rho_get(rho_struct=rho, rho_ao_im=rho_ao_im)

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