/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_rho_types.F | 133 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 …]
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H A D | kg_correction.F | 162 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 …]
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H A D | qs_rho_methods.F | 334 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 …]
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H A D | qs_local_properties.F | 109 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)
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H A D | qs_elf_methods.F | 84 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, &
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H A D | qs_vxc.F | 99 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))
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H A D | qs_ks_methods.F | 245 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)
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H A D | xc_adiabatic_utils.F | 158 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, &
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H A D | negf_env_types.F | 409 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)
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H A D | negf_methods.F | 360 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 …]
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H A D | lri_optimize_ri_basis.F | 112 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)
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H A D | lri_environment_methods.F | 342 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.)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_rho_types.F | 133 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 …]
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H A D | kg_correction.F | 190 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 …]
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H A D | qs_rho_methods.F | 337 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 …]
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H A D | qs_local_properties.F | 109 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)
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H A D | qs_elf_methods.F | 84 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, &
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H A D | qs_vxc.F | 99 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))
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H A D | xc_adiabatic_utils.F | 161 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, &
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H A D | qs_ks_methods.F | 250 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)
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H A D | negf_env_types.F | 409 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)
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H A D | negf_methods.F | 360 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 …]
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H A D | lri_optimize_ri_basis.F | 112 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
H A D | rt_propagation_utils.F | 242 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
H A D | rt_propagation_utils.F | 242 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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