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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_tddfpt2_subgroups.F214 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 …]
H A Dnegf_subgroup_types.F100 …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 …]
H A Dqs_tddfpt2_densities.F55 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 …]
H A Dqs_tddfpt2_fhxc.F67 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 …]
H A Dnegf_methods.F253 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 …]
H A Dqs_tddfpt2_types.F295 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 …]
H A Dqs_tddfpt2_methods.F131 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 …]
H A Dqs_tddfpt2_stda_utils.F127 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 …]
H A Dnegf_env_types.F161 …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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_tddfpt2_subgroups.F209 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 …]
H A Dnegf_subgroup_types.F100 …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 …]
H A Dnegf_methods.F253 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 …]
H A Dqs_tddfpt2_methods.F479 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 …]
H A Dnegf_env_types.F161 …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 …]
/dports/devel/scons/SCons-4.2.0/SCons/Tool/ninja/
H A DMethods.py123 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…
/dports/sysutils/py-salt/salt-3004.1/salt/utils/
H A Dextmods.py79 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)
/dports/www/firefox-legacy/firefox-52.8.0esr/devtools/shared/css/generated/
H A Dmach_commands.py60 sub_env = dict(os.environ)
62 sub_env["LD_LIBRARY_PATH"] = gre_path
68 env = sub_env)
/dports/www/firefox-esr/firefox-91.8.0/devtools/shared/css/generated/
H A Dmach_commands.py85 sub_env = dict(os.environ)
87 sub_env["LD_LIBRARY_PATH"] = gre_path
93 env=sub_env,
/dports/mail/thunderbird/thunderbird-91.8.0/devtools/shared/css/generated/
H A Dmach_commands.py85 sub_env = dict(os.environ)
87 sub_env["LD_LIBRARY_PATH"] = gre_path
93 env=sub_env,
/dports/lang/spidermonkey78/firefox-78.9.0/devtools/shared/css/generated/
H A Dmach_commands.py78 sub_env = dict(os.environ)
80 sub_env["LD_LIBRARY_PATH"] = gre_path
86 env = sub_env)
/dports/www/firefox/firefox-99.0/devtools/shared/css/generated/
H A Dmach_commands.py86 sub_env = dict(os.environ)
88 sub_env["LD_LIBRARY_PATH"] = gre_path
94 env=sub_env,
/dports/lang/spidermonkey60/firefox-60.9.0/devtools/shared/css/generated/
H A Dmach_commands.py95 sub_env = dict(os.environ)
97 sub_env["LD_LIBRARY_PATH"] = gre_path
103 env = sub_env)
/dports/devel/py-coverage/coverage-4.5.4/tests/
H A Dhelpers.py33 sub_env = dict(os.environ)
34 sub_env['PYTHONIOENCODING'] = output_encoding()
39 env=sub_env,
/dports/misc/mxnet/incubator-mxnet-1.9.0/3rdparty/mkldnn/scripts/verbose_converter/tests/
H A Dbenchdnn_test.py47 sub_env = os.environ.copy()
48 sub_env['DNNL_VERBOSE'] = '1'
49 sub_env['DNNL_PRIMITIVE_CACHE_CAPACITY'] = '0'
57 env=sub_env)
/dports/math/onednn/oneDNN-2.5.1/scripts/verbose_converter/tests/
H A Dbenchdnn_test.py47 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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