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<div class="section" id="ezfio-files">
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<span id="module-ezfio-files"></span><h1>ezfio_files<a class="headerlink" href="#ezfio-files" title="Permalink to this headline">¶</a></h1>
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<p>This modules essentially contains the name of the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> directory in the
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<a class="reference internal" href="#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a> variable. This is read as the first argument of the
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command-line, or as the <span class="target" id="index-0"></span><code class="xref std std-envvar docutils literal notranslate"><span class="pre">QP_INPUT</span></code> environment variable.</p>
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<div class="section" id="providers">
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<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
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<dl class="var">
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<dt id="c.ezfio_filename">
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<code class="descname">ezfio_filename</code><a class="headerlink" href="#c.ezfio_filename" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/ezfio.irp.f</span></code></p>
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<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">)</span> <span class="p">::</span> <span class="n">ezfio_filename</span>
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</pre></div>
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<p>Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
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variable if it is set, or as the 1st argument of the command line.</p>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><a class="reference internal" href="mpi.html#c.mpi_initialized" title="mpi_initialized"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_initialized</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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</td></tr></table>
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<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cartesian</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_md5</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_energy_ratio_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_proj</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_var</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_alpha_mo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_beta_mo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">davidson_sze_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">disk_access_nuclear_repulsion</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">disk_based_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">distributed_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pseudo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pt2</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="electrons.html#c.elec_num" title="elec_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_num</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_iterations</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.ezfio_work_dir" title="ezfio_work_dir"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_work_dir</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.generators_bitmask_restart" title="generators_bitmask_restart"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask_restart</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_e_n</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_kinetic</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_overlap</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_pseudo</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_one_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals_erf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_e_n</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_kinetic</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_pseudo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_one_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals_erf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">max_dim_diis</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_guess_type</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_threshold</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_occ" title="mo_occ"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_occ</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_cas_bitmask" title="n_cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max_full</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_print_wf</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_generators_bitmask" title="n_generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_generators_bitmask_restart" title="n_generators_bitmask_restart"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask_restart</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_it_scf_max</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="iterations.html#c.n_iter" title="n_iter"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_iter</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.n_states_diag" title="n_states_diag"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states_diag</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_ivvv_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvv_integrals</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvvv_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge_remove</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_label</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">only_expected_s2</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_rmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_size</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_lmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_size" title="psi_det_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_size</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_relative_error</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.qp_stop_filename" title="qp_stop_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">qp_stop_filename</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_eig</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_algorithm</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">state_following</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">target_energy</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">thresh_scf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_diis</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_generators</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">used_weight</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.ezfio_work_dir">
|
|||
|
|
<code class="descname">ezfio_work_dir</code><a class="headerlink" href="#c.ezfio_work_dir" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/ezfio.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">)</span> <span class="p">::</span> <span class="n">ezfio_work_dir</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>EZFIO/work/</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.file_lock">
|
|||
|
|
<code class="descname">file_lock</code><a class="headerlink" href="#c.file_lock" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/lock.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">omp_lock_kind</span><span class="p">)</span> <span class="p">::</span> <span class="n">file_lock</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>OpenMP Lock for I/O</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.output_cpu_time_0">
|
|||
|
|
<code class="descname">output_cpu_time_0</code><a class="headerlink" href="#c.output_cpu_time_0" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/output.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">output_wall_time_0</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">output_cpu_time_0</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Initial CPU and wall times when printing in the output files</p>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cartesian</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_md5</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_energy" title="ci_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_energy</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_energy_ratio_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_proj</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_var</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_alpha_mo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_beta_mo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">davidson_sze_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">disk_access_nuclear_repulsion</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">disk_based_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">distributed_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pseudo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pt2</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_e_n</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_kinetic</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_overlap</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_pseudo</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_one_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals_erf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_e_n</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_kinetic</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_pseudo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_one_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals_erf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">max_dim_diis</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_guess_type</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_threshold</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max_full</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_print_wf</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_it_scf_max</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="iterations.html#c.n_iter" title="n_iter"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_iter</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.n_states_diag" title="n_states_diag"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states_diag</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_ivvv_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvv_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvvv_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge_remove</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_label</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">only_expected_s2</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_rmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_size</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_lmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_relative_error</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_eig</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_algorithm</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">state_following</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">target_energy</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">thresh_scf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_diis</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_generators</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">used_weight</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.output_wall_time_0">
|
|||
|
|
<code class="descname">output_wall_time_0</code><a class="headerlink" href="#c.output_wall_time_0" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/output.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">output_wall_time_0</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">output_cpu_time_0</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Initial CPU and wall times when printing in the output files</p>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cartesian</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_md5</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_energy" title="ci_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_energy</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_energy_ratio_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_proj</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_var</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_alpha_mo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_beta_mo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">davidson_sze_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">disk_access_nuclear_repulsion</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">disk_based_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">distributed_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pseudo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pt2</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_e_n</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_kinetic</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_overlap</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_pseudo</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_one_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals_erf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_e_n</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_kinetic</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_pseudo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_one_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals_erf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">max_dim_diis</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_guess_type</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_threshold</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max_full</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_print_wf</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_it_scf_max</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="iterations.html#c.n_iter" title="n_iter"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_iter</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.n_states_diag" title="n_states_diag"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states_diag</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_ivvv_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvv_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvvv_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge_remove</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_label</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">only_expected_s2</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_rmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_size</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_lmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_relative_error</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_eig</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_algorithm</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">state_following</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">target_energy</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">thresh_scf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_diis</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_generators</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">used_weight</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.qp_kill_filename">
|
|||
|
|
<code class="descname">qp_kill_filename</code><a class="headerlink" href="#c.qp_kill_filename" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/qp_stop.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">)</span> <span class="p">::</span> <span class="n">qp_stop_filename</span>
|
|||
|
|
<span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">)</span> <span class="p">::</span> <span class="n">qp_kill_filename</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">qp_stop_variable</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Name of the file to check for qp stop</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.qp_stop_filename">
|
|||
|
|
<code class="descname">qp_stop_filename</code><a class="headerlink" href="#c.qp_stop_filename" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/qp_stop.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">)</span> <span class="p">::</span> <span class="n">qp_stop_filename</span>
|
|||
|
|
<span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">)</span> <span class="p">::</span> <span class="n">qp_kill_filename</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">qp_stop_variable</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Name of the file to check for qp stop</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.qp_stop_variable">
|
|||
|
|
<code class="descname">qp_stop_variable</code><a class="headerlink" href="#c.qp_stop_variable" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/qp_stop.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">)</span> <span class="p">::</span> <span class="n">qp_stop_filename</span>
|
|||
|
|
<span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">)</span> <span class="p">::</span> <span class="n">qp_kill_filename</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">qp_stop_variable</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Name of the file to check for qp stop</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
</div>
|
|||
|
|
<div class="section" id="subroutines-functions">
|
|||
|
|
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.getunitandopen:">
|
|||
|
|
<code class="descname">getunitandopen:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.getunitandopen:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/get_unit_and_open.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">getUnitAndOpen</span><span class="p">(</span><span class="n">f</span><span class="p">,</span><span class="n">mode</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<table class="docutils field-list" frame="void" rules="none">
|
|||
|
|
<col class="field-name" />
|
|||
|
|
<col class="field-body" />
|
|||
|
|
<tbody valign="top">
|
|||
|
|
<tr class="field-odd field"><th class="field-name">F:</th><td class="field-body">file name</td>
|
|||
|
|
</tr>
|
|||
|
|
<tr class="field-even field"><th class="field-name">Mode:</th><td class="field-body">‘R’ : READ, UNFORMATTED
|
|||
|
|
‘W’ : WRITE, UNFORMATTED
|
|||
|
|
‘r’ : READ, FORMATTED
|
|||
|
|
‘w’ : WRITE, FORMATTED
|
|||
|
|
‘a’ : APPEND, FORMATTED
|
|||
|
|
‘x’ : READ/WRITE, FORMATTED</td>
|
|||
|
|
</tr>
|
|||
|
|
</tbody>
|
|||
|
|
</table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.qp_stop:">
|
|||
|
|
<code class="descname">qp_stop:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.qp_stop:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/qp_stop.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">qp_stop</span><span class="p">()</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Checks if the qp_stop command was invoked for the clean termination of the program</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.qp_stop_filename" title="qp_stop_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">qp_stop_filename</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.write_bool:">
|
|||
|
|
<code class="descname">write_bool:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_bool:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/output.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">write_bool</span><span class="p">(</span><span class="n">iunit</span><span class="p">,</span><span class="n">value</span><span class="p">,</span><span class="n">label</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Write an logical value in output</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.write_double:">
|
|||
|
|
<code class="descname">write_double:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_double:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/output.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">write_double</span><span class="p">(</span><span class="n">iunit</span><span class="p">,</span><span class="n">value</span><span class="p">,</span><span class="n">label</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Write a double precision value in output</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_energy" title="ci_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_energy</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">damping_scf()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_diag_hjj_sjj()</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_coef_max" title="psi_coef_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_max</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="cipsi.html#c.pt2_e0_denominator" title="pt2_e0_denominator"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_e0_denominator</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">roothaan_hall_scf()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_cipsi()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_slave_main()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_stochastic_cipsi()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_pt2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_selection()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.write_int:">
|
|||
|
|
<code class="descname">write_int:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_int:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/output.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">write_int</span><span class="p">(</span><span class="n">iunit</span><span class="p">,</span><span class="n">value</span><span class="p">,</span><span class="n">label</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Write an integer value in output</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_diag_hjj_sjj()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_s2_eigenfunction()</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_cas_bitmask" title="n_cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_generators_bitmask" title="n_generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_generators_bitmask_restart" title="n_generators_bitmask_restart"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask_restart</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.nthreads_davidson" title="nthreads_davidson"><code class="xref c c-data docutils literal notranslate"><span class="pre">nthreads_davidson</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="cipsi.html#c.nthreads_pt2" title="nthreads_pt2"><code class="xref c c-data docutils literal notranslate"><span class="pre">nthreads_pt2</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_size" title="psi_det_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_size</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="cipsi.html#c.pt2_n_teeth" title="pt2_n_teeth"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_n_teeth</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="utils.html#c.qp_max_mem" title="qp_max_mem"><code class="xref c c-data docutils literal notranslate"><span class="pre">qp_max_mem</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">remove_small_contributions()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_wavefunction_general()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_wavefunction_specified()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_pt2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.write_time:">
|
|||
|
|
<code class="descname">write_time:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_time:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ezfio_files/output.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">write_time</span><span class="p">(</span><span class="n">iunit</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Write a time stamp in the output for chronological reconstruction</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.output_wall_time_0" title="output_wall_time_0"><code class="xref c c-data docutils literal notranslate"><span class="pre">output_wall_time_0</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cartesian</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_md5</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_energy" title="ci_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_energy</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_energy_ratio_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">damping_scf()</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_proj</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_var</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_alpha_mo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_beta_mo</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_diag_hjj_sjj()</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">davidson_sze_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">disk_access_nuclear_repulsion</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">disk_based_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">distributed_davidson</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pseudo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pt2</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_e_n</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_kinetic</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_overlap</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_integrals_pseudo</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_one_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals_erf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_e_n</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_kinetic</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_integrals_pseudo</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_one_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">io_mo_two_e_integrals_erf</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_s2_eigenfunction()</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">max_dim_diis</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_as_eigvectors_of_mo_matrix()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_as_svd_vectors_of_mo_matrix()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_as_svd_vectors_of_mo_matrix_eig()</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_guess_type</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_threshold</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max_full</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_print_wf</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_it_scf_max</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="iterations.html#c.n_iter" title="n_iter"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_iter</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.n_states_diag" title="n_states_diag"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states_diag</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_ivvv_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvv_integrals</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvvv_integrals</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge_remove</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_label</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="nuclei.html#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">only_expected_s2</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_rmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_size</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_lmax</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_iterations</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_max</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_relative_error</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">roothaan_hall_scf()</span></code></li>
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_eig</span></code></li>
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_algorithm</span></code></li>
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">state_following</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">target_energy</span></code></li>
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">thresh_scf</span></code></li>
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_davidson</span></code></li>
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_diis</span></code></li>
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_generators</span></code></li>
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">used_weight</span></code></li>
|
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</ul>
|
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</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
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<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">cpu_time()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_memory_usage()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">wall_time()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
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</div>
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<p>
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