/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_tddfpt2_subgroups.F | 214 NULLIFY (sub_env%blacs_env, sub_env%para_env) 215 CALL cp_para_env_create(sub_env%para_env, sub_env%mpi_comm) 222 CALL cp_blacs_env_create(sub_env%blacs_env, sub_env%para_env) 233 … fm_dest_sub=sub_env%mos_occ(ispin)%matrix, sub_env=sub_env) 242 …ddfpt_fm_replicate_across_subgroups(fm_src=admm_env%A, fm_dest_sub=sub_env%admm_A, sub_env=sub_env) 267 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d) 268 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit) 269 NULLIFY (sub_env%task_list_orb, sub_env%task_list_aux_fit) 309 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d) 310 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit) [all …]
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H A D | negf_subgroup_types.F | 100 …CALL mp_comm_split(comm=para_env_global%group, sub_comm=sub_env%mpi_comm, ngroups=sub_env%ngroups,… 104 NULLIFY (sub_env%blacs_env, sub_env%para_env) 105 CALL cp_para_env_create(sub_env%para_env, sub_env%mpi_comm) 109 … CALL cp_blacs_env_create(sub_env%blacs_env, sub_env%para_env, blacs_grid_layout, blacs_repeatable) 112 sub_env%ngroups = 1 115 sub_env%group_distribution(:) = 0 117 sub_env%blacs_env => blacs_env_global 120 sub_env%para_env => para_env_global 133 SUBROUTINE negf_sub_env_release(sub_env) argument 144 CALL cp_para_env_release(sub_env%para_env) [all …]
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H A D | qs_tddfpt2_densities.F | 55 qs_env, sub_env, wfm_rho_orb) argument 59 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env local 71 nspins = SIZE(sub_env%mos_occ) 79 sub_env%mos_occ(ispin)%matrix, sub_env%mos_occ(ispin)%matrix, & 90 pw_env_external=sub_env%pw_env, & 91 task_list_external=sub_env%task_list_orb) 120 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env local 134 CPASSERT(ASSOCIATED(sub_env%admm_A)) 143 CALL cp_fm_get_info(sub_env%admm_A, nrow_global=nao_aux, ncol_global=nao) 147 CALL cp_gemm('N', 'N', nao_aux, nao, nao, 1.0_dp, sub_env%admm_A, & [all …]
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H A D | qs_tddfpt2_fhxc.F | 67 sub_env, work_matrices) argument 72 TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env local 89 do_admm = ASSOCIATED(sub_env%admm_A) 110 0.5_dp, sub_env%mos_occ(ispin)%matrix, & 115 sub_env%mos_occ(ispin)%matrix, & 139 … pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_orb) 161 qs_env=qs_env, sub_env=sub_env, & 197 … pw_env_external=sub_env%pw_env, task_list_external=sub_env%task_list_orb) 203 sub_env%mos_occ(ispin)%matrix, & 237 sub_env, work_matrices) argument [all …]
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H A D | negf_methods.F | 253 sub_env=sub_env, & 284 sub_env=sub_env, base_contact=1) 522 sub_env=sub_env, & 539 sub_env=sub_env, & 758 sub_env=sub_env, & 769 sub_env=sub_env, & 787 sub_env=sub_env, & 1072 sub_env=sub_env, & 1090 sub_env=sub_env, & 1294 igroup = sub_env%group_distribution(sub_env%mepos_global) [all …]
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H A D | qs_tddfpt2_types.F | 295 do_admm = do_hfx .AND. ASSOCIATED(sub_env%admm_A) 329 IF (sub_env%is_split) THEN 345 igroup = sub_env%group_distribution(para_env%mepos) 346 ngroups = sub_env%ngroups 382 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb) 391 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb) 407 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_aux_fit) 543 IF (sub_env%is_split) THEN 554 ngroups = sub_env%ngroups 632 IF (ASSOCIATED(sub_env%pw_env)) THEN [all …]
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H A D | qs_tddfpt2_methods.F | 131 TYPE(tddfpt_subgroup_env_type) :: sub_env local 205 qs_env=qs_env, sub_env=sub_env, & 213 … is_rks_triplets=tddfpt_control%rks_triplets, sub_env=sub_env) 217 qs_env=qs_env, sub_env=sub_env, & 225 … is_rks_triplets=tddfpt_control%rks_triplets, sub_env=sub_env) 233 … is_rks_triplets=tddfpt_control%rks_triplets, sub_env=sub_env) 249 CALL stda_create_work_matrices(work_matrices, gs_mos, nstates, qs_env, sub_env) 251 CALL stda_init_matrices(qs_env, stda_kernel, sub_env, work_matrices, tddfpt_control) 314 sub_env=sub_env, logger=logger, & 398 CALL tddfpt_release_work_matrices(work_matrices, sub_env) [all …]
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H A D | qs_tddfpt2_stda_utils.F | 127 CALL get_lowdin_mo_coefficients(qs_env, sub_env, work) 132 CALL ewald_env_create(ewald_env, sub_env%para_env) 183 dbcsr_dist => sub_env%dbcsr_dist 184 n_list => sub_env%sab_orb 265 SUBROUTINE get_lowdin_mo_coefficients(qs_env, sub_env, work) argument 302 IF (sub_env%is_split) THEN 336 para_env=sub_env%para_env, & 337 context=sub_env%blacs_env, & 355 nspins = SIZE(sub_env%mos_occ) 472 para_env => sub_env%para_env [all …]
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H A D | negf_env_types.F | 161 …SUBROUTINE negf_env_create(negf_env, sub_env, negf_control, force_env, negf_mixing_section, log_un… argument 163 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env local 275 … CALL negf_env_contact_init_matrices(contact_env=negf_env%contacts(icontact), sub_env=sub_env, & 288 sub_env=sub_env, qs_env=qs_env, & 294 CALL negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env) 388 SUBROUTINE negf_env_contact_init_matrices(contact_env, sub_env, qs_env_contact, matrix_s_device) argument 390 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env local 461 … CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=sub_env%blacs_env) 549 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env local 716 SUBROUTINE negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env) argument [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_tddfpt2_subgroups.F | 209 NULLIFY (sub_env%blacs_env, sub_env%para_env) 210 CALL cp_para_env_create(sub_env%para_env, sub_env%mpi_comm) 217 CALL cp_blacs_env_create(sub_env%blacs_env, sub_env%para_env) 228 … fm_dest_sub=sub_env%mos_occ(ispin)%matrix, sub_env=sub_env) 237 …ddfpt_fm_replicate_across_subgroups(fm_src=admm_env%A, fm_dest_sub=sub_env%admm_A, sub_env=sub_env) 259 sub_env%is_mgrid = sub_env%is_split .OR. tddfpt_control%mgrid_is_explicit 261 NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d) 262 NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit) 263 NULLIFY (sub_env%task_list_orb, sub_env%task_list_aux_fit) 272 CALL pw_env_rebuild(sub_env%pw_env, qs_env, sub_env%para_env) [all …]
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H A D | negf_subgroup_types.F | 100 …CALL mp_comm_split(comm=para_env_global%group, sub_comm=sub_env%mpi_comm, ngroups=sub_env%ngroups,… 104 NULLIFY (sub_env%blacs_env, sub_env%para_env) 105 CALL cp_para_env_create(sub_env%para_env, sub_env%mpi_comm) 109 … CALL cp_blacs_env_create(sub_env%blacs_env, sub_env%para_env, blacs_grid_layout, blacs_repeatable) 112 sub_env%ngroups = 1 115 sub_env%group_distribution(:) = 0 117 sub_env%blacs_env => blacs_env_global 120 sub_env%para_env => para_env_global 133 SUBROUTINE negf_sub_env_release(sub_env) argument 144 CALL cp_para_env_release(sub_env%para_env) [all …]
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H A D | negf_methods.F | 253 sub_env=sub_env, & 284 sub_env=sub_env, base_contact=1) 522 sub_env=sub_env, & 539 sub_env=sub_env, & 758 sub_env=sub_env, & 769 sub_env=sub_env, & 787 sub_env=sub_env, & 1072 sub_env=sub_env, & 1090 sub_env=sub_env, & 1294 igroup = sub_env%group_distribution(sub_env%mepos_global) [all …]
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H A D | qs_tddfpt2_methods.F | 479 qs_env=qs_env, sub_env=sub_env, & 486 is_rks_triplets=tddfpt_control%rks_triplets, sub_env=sub_env) 490 qs_env=qs_env, sub_env=sub_env, & 554 sub_env=sub_env, logger=logger, & 734 IF (sub_env%is_split) THEN 751 ngroups = sub_env%ngroups 787 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb) 796 dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb) 2006 sub_env%mos_occ(ispin)%matrix, sub_env%mos_occ(ispin)%matrix, & 2332 qs_env=qs_env, sub_env=sub_env, & [all …]
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H A D | negf_env_types.F | 161 …SUBROUTINE negf_env_create(negf_env, sub_env, negf_control, force_env, negf_mixing_section, log_un… argument 163 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env local 275 … CALL negf_env_contact_init_matrices(contact_env=negf_env%contacts(icontact), sub_env=sub_env, & 288 sub_env=sub_env, qs_env=qs_env, & 294 CALL negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env) 388 SUBROUTINE negf_env_contact_init_matrices(contact_env, sub_env, qs_env_contact, matrix_s_device) argument 390 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env local 461 … CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=sub_env%blacs_env) 549 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env local 716 SUBROUTINE negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env) argument [all …]
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/dports/devel/scons/SCons-4.2.0/SCons/Tool/ninja/ |
H A D | Methods.py | 123 sub_env = node.env 125 sub_env = env 132 action = action._generate(tlist, slist, sub_env, 1, executor=executor) 136 comstr = get_comstr(sub_env, action, tlist, slist) 141 … rule, variables, provider_deps = provider(sub_env, node, action, tlist, slist, executor=executor) 151 provider_dep = sub_env.subst(provider_dep) 163 prog_suffix = sub_env.get('PROGSUFFIX', '') 172 …provider_dep_abspath = sub_env.WhereIs(provider_dep) or sub_env.WhereIs(provider_dep, path=os.envi…
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/dports/sysutils/py-salt/salt-3004.1/salt/utils/ |
H A D | extmods.py | 79 for sub_env in saltenv: 80 log.info("Syncing %s for environment '%s'", form, sub_env) 82 log.info("Loading cache from %s, for %s", source, sub_env) 87 sub_env, 94 opts["cachedir"], "files", sub_env, "_{}".format(form)
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/dports/www/firefox-legacy/firefox-52.8.0esr/devtools/shared/css/generated/ |
H A D | mach_commands.py | 60 sub_env = dict(os.environ) 62 sub_env["LD_LIBRARY_PATH"] = gre_path 68 env = sub_env)
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/dports/www/firefox-esr/firefox-91.8.0/devtools/shared/css/generated/ |
H A D | mach_commands.py | 85 sub_env = dict(os.environ) 87 sub_env["LD_LIBRARY_PATH"] = gre_path 93 env=sub_env,
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/dports/mail/thunderbird/thunderbird-91.8.0/devtools/shared/css/generated/ |
H A D | mach_commands.py | 85 sub_env = dict(os.environ) 87 sub_env["LD_LIBRARY_PATH"] = gre_path 93 env=sub_env,
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/dports/lang/spidermonkey78/firefox-78.9.0/devtools/shared/css/generated/ |
H A D | mach_commands.py | 78 sub_env = dict(os.environ) 80 sub_env["LD_LIBRARY_PATH"] = gre_path 86 env = sub_env)
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/dports/www/firefox/firefox-99.0/devtools/shared/css/generated/ |
H A D | mach_commands.py | 86 sub_env = dict(os.environ) 88 sub_env["LD_LIBRARY_PATH"] = gre_path 94 env=sub_env,
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/dports/lang/spidermonkey60/firefox-60.9.0/devtools/shared/css/generated/ |
H A D | mach_commands.py | 95 sub_env = dict(os.environ) 97 sub_env["LD_LIBRARY_PATH"] = gre_path 103 env = sub_env)
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/dports/devel/py-coverage/coverage-4.5.4/tests/ |
H A D | helpers.py | 33 sub_env = dict(os.environ) 34 sub_env['PYTHONIOENCODING'] = output_encoding() 39 env=sub_env,
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/dports/misc/mxnet/incubator-mxnet-1.9.0/3rdparty/mkldnn/scripts/verbose_converter/tests/ |
H A D | benchdnn_test.py | 47 sub_env = os.environ.copy() 48 sub_env['DNNL_VERBOSE'] = '1' 49 sub_env['DNNL_PRIMITIVE_CACHE_CAPACITY'] = '0' 57 env=sub_env)
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/dports/math/onednn/oneDNN-2.5.1/scripts/verbose_converter/tests/ |
H A D | benchdnn_test.py | 47 sub_env = os.environ.copy() 48 sub_env['ONEDNN_VERBOSE'] = '1' 49 sub_env['ONEDNN_PRIMITIVE_CACHE_CAPACITY'] = '0' 57 env=sub_env)
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