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1636 lines
238 KiB
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<a href="../index.html" class="icon icon-home"> Quantum Package
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<div class="version">
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2.0
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</div>
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<p class="caption"><span class="caption-text">Introduction</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="../intro/install.html">Installation</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../intro/selected_ci.html">Selected Configuration Interaction</a></li>
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<p class="caption"><span class="caption-text">User's guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/quickstart.html">Quick-start guide</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/interfaces.html">Interfaces</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/excited_states.html">Excited states</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/natural_orbitals.html">Natural orbitals</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/printing.html">Printing the near-<abbr title="Full Configuration Interaction">FCI</abbr> wave function</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/plugins.html">Working with external plugins</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/qp_plugins.html">qp_plugins</a></li>
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<p class="caption"><span class="caption-text">Programmer's guide</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="programming.html">Programming in the <em>Quantum Package</em></a></li>
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<li class="toctree-l1"><a class="reference internal" href="ezfio.html">EZFIO</a></li>
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<li class="toctree-l1"><a class="reference internal" href="plugins.html">Developing plugins</a></li>
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<li class="toctree-l1"><a class="reference internal" href="index.html">Index for programmers</a></li>
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<li class="toctree-l1"><a class="reference internal" href="plugins.html">Developing plugins</a></li>
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<p class="caption"><span class="caption-text">Appendix</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/benchmarks.html">Benchmarks</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/research.html">Some research made with the <em>Quantum Package</em></a></li>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/license.html">License</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/contributors.html">Contributors</a></li>
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<li>Index of Providers</li>
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<div class="section" id="index-of-providers">
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<h1>Index of Providers<a class="headerlink" href="#index-of-providers" title="Permalink to this headline">¶</a></h1>
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<ul class="simple">
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<li><a class="reference internal" href="../modules/determinants.html#c.abs_psi_coef_max" title="abs_psi_coef_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">abs_psi_coef_max</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.abs_psi_coef_min" title="abs_psi_coef_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">abs_psi_coef_min</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.act_bitmask" title="act_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">act_bitmask</span></code></a></li>
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<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.alpha_knowles" title="alpha_knowles"><code class="xref c c-data docutils literal notranslate"><span class="pre">alpha_knowles</span></code></a></li>
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<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.angular_quadrature_points" title="angular_quadrature_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">angular_quadrature_points</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_cart_to_sphe_inv" title="ao_cart_to_sphe_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_inv</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_cart_to_sphe_num" title="ao_cart_to_sphe_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_num</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_cart_to_sphe_overlap" title="ao_cart_to_sphe_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_overlap</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cartesian</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_coef_normalization_factor" title="ao_coef_normalization_factor"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalization_factor</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_coef_normalization_libint_factor" title="ao_coef_normalization_libint_factor"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalization_libint_factor</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_coef_normalized" title="ao_coef_normalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_coef_normalized_ordered" title="ao_coef_normalized_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_deriv2_x" title="ao_deriv2_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_deriv2_x</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_deriv2_y" title="ao_deriv2_y"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_deriv2_y</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_deriv2_z" title="ao_deriv2_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_deriv2_z</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_deriv_1_x" title="ao_deriv_1_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_deriv_1_x</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_deriv_1_y" title="ao_deriv_1_y"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_deriv_1_y</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_deriv_1_z" title="ao_deriv_1_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_deriv_1_z</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_dipole_x" title="ao_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_dipole_x</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_dipole_y" title="ao_dipole_y"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_dipole_y</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_dipole_z" title="ao_dipole_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_dipole_z</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.ao_effective_one_e_potential" title="ao_effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_effective_one_e_potential</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.ao_effective_one_e_potential_without_kin" title="ao_effective_one_e_potential_without_kin"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_effective_one_e_potential_without_kin</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_expo_ordered" title="ao_expo_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_two_e_ints.html#c.ao_integrals_cache" title="ao_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_cache</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_two_e_ints.html#c.ao_integrals_cache_max" title="ao_integrals_cache_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_cache_max</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_two_e_ints.html#c.ao_integrals_cache_min" title="ao_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_cache_min</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_two_e_erf_ints.html#c.ao_integrals_erf_cache" title="ao_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_cache</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_two_e_erf_ints.html#c.ao_integrals_erf_cache_max" title="ao_integrals_erf_cache_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_cache_max</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/ao_two_e_erf_ints.html#c.ao_integrals_erf_cache_min" title="ao_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_cache_min</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/ao_two_e_erf_ints.html#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
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<li><a class="reference internal" href="../modules/ao_two_e_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_map</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_integrals_n_e" title="ao_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_n_e</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_integrals_n_e_per_atom" title="ao_integrals_n_e_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_n_e_per_atom</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_kinetic_integrals" title="ao_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_kinetic_integrals</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_l" title="ao_l"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_l_char" title="ao_l_char"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l_char</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_l_char_space" title="ao_l_char_space"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l_char_space</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_l_max" title="ao_l_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l_max</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_md5</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_one_e_integrals_diag" title="ao_one_e_integrals_diag"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals_diag</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_ortho_canonical_coef_inv" title="ao_ortho_canonical_coef_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef_inv</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_guess.html#c.ao_ortho_canonical_nucl_elec_integrals" title="ao_ortho_canonical_nucl_elec_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_nucl_elec_integrals</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_ortho_canonical_num" title="ao_ortho_canonical_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_num</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_ortho_canonical_overlap" title="ao_ortho_canonical_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_overlap</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_guess.html#c.ao_ortho_lowdin_coef" title="ao_ortho_lowdin_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_coef</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_guess.html#c.ao_ortho_lowdin_nucl_elec_integrals" title="ao_ortho_lowdin_nucl_elec_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_nucl_elec_integrals</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_guess.html#c.ao_ortho_lowdin_overlap" title="ao_ortho_lowdin_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_overlap</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_overlap_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_overlap_x" title="ao_overlap_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_x</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_overlap_y" title="ao_overlap_y"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_y</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_overlap_z" title="ao_overlap_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_z</span></code></a></li>
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<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.ao_potential_alpha_xc" title="ao_potential_alpha_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_alpha_xc</span></code></a></li>
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<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.ao_potential_beta_xc" title="ao_potential_beta_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_potential_beta_xc</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.ao_prim_num_max" title="ao_prim_num_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num_max</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_pseudo_integrals" title="ao_pseudo_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_pseudo_integrals_local" title="ao_pseudo_integrals_local"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals_local</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_pseudo_integrals_non_local" title="ao_pseudo_integrals_non_local"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals_non_local</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_spread_x" title="ao_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_spread_x</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_spread_y" title="ao_spread_y"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_spread_y</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.ao_spread_z" title="ao_spread_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_spread_z</span></code></a></li>
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<li><a class="reference internal" href="../modules/hartree_fock.html#c.ao_two_e_integral_alpha" title="ao_two_e_integral_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_alpha</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/hartree_fock.html#c.ao_two_e_integral_beta" title="ao_two_e_integral_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_beta</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/ao_two_e_erf_ints.html#c.ao_two_e_integral_erf_schwartz" title="ao_two_e_integral_erf_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_erf_schwartz</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/ao_two_e_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/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>
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||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_dsr_vc_alpha_pbe_w" title="aos_dsr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_dsr_vc_alpha_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_dsr_vc_beta_pbe_w" title="aos_dsr_vc_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_dsr_vc_beta_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_dsr_vx_alpha_pbe_w" title="aos_dsr_vx_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_dsr_vx_alpha_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_dsr_vx_beta_pbe_w" title="aos_dsr_vx_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_dsr_vx_beta_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_dvc_alpha_pbe_w" title="aos_dvc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_dvc_alpha_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_dvc_beta_pbe_w" title="aos_dvc_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_dvc_beta_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_dvx_alpha_pbe_w" title="aos_dvx_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_dvx_alpha_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_dvx_beta_pbe_w" title="aos_dvx_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_dvx_beta_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.aos_grad_in_r_array_transp" title="aos_grad_in_r_array_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array_transp</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.aos_grad_in_r_array_transp_xyz" title="aos_grad_in_r_array_transp_xyz"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array_transp_xyz</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.aos_in_r_array" title="aos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.aos_in_r_array_transp" title="aos_in_r_array_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_in_r_array_transp</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.aos_lapl_in_r_array" title="aos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_lapl_in_r_array</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.aos_lapl_in_r_array_transp" title="aos_lapl_in_r_array_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_lapl_in_r_array_transp</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_sr_vc_beta_lda_w" title="aos_sr_vc_beta_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_beta_lda_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_sr_vc_beta_pbe_w" title="aos_sr_vc_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_beta_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_sr_vx_alpha_lda_w" title="aos_sr_vx_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vx_alpha_lda_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_sr_vx_alpha_pbe_w" title="aos_sr_vx_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vx_alpha_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_sr_vx_beta_lda_w" title="aos_sr_vx_beta_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vx_beta_lda_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_sr_vx_beta_pbe_w" title="aos_sr_vx_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vx_beta_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_vc_beta_lda_w" title="aos_vc_beta_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_beta_lda_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_vc_beta_pbe_w" title="aos_vc_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_beta_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_vx_alpha_lda_w" title="aos_vx_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vx_alpha_lda_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_vx_alpha_pbe_w" title="aos_vx_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vx_alpha_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_vx_beta_lda_w" title="aos_vx_beta_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vx_beta_lda_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.aos_vx_beta_pbe_w" title="aos_vx_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vx_beta_pbe_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/determinants.html#c.barycentric_electronic_energy" title="barycentric_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">barycentric_electronic_energy</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.big_array_exchange_integrals" title="big_array_exchange_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_exchange_integrals</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/utils.html#c.binom" title="binom"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/utils.html#c.binom_int" title="binom_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom_int</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/utils.html#c.binom_int_transp" title="binom_int_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom_int_transp</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/utils.html#c.binom_transp" title="binom_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom_transp</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/determinants.html#c.c0_weight" title="c0_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">c0_weight</span></code></a></li>
|
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<li><a class="reference internal" href="../modules/ao_basis.html#c.cart_to_sphe_0" title="cart_to_sphe_0"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_0</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.cart_to_sphe_1" title="cart_to_sphe_1"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_1</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.cart_to_sphe_2" title="cart_to_sphe_2"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_2</span></code></a></li>
|
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<li><a class="reference internal" href="../modules/ao_basis.html#c.cart_to_sphe_3" title="cart_to_sphe_3"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_3</span></code></a></li>
|
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<li><a class="reference internal" href="../modules/ao_basis.html#c.cart_to_sphe_4" title="cart_to_sphe_4"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_4</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.cart_to_sphe_5" title="cart_to_sphe_5"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_5</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/ao_basis.html#c.cart_to_sphe_6" title="cart_to_sphe_6"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_6</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/ao_basis.html#c.cart_to_sphe_7" title="cart_to_sphe_7"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_7</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/ao_basis.html#c.cart_to_sphe_8" title="cart_to_sphe_8"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_8</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/ao_basis.html#c.cart_to_sphe_9" title="cart_to_sphe_9"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_9</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/nuclei.html#c.center_of_mass" title="center_of_mass"><code class="xref c c-data docutils literal notranslate"><span class="pre">center_of_mass</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/davidson.html#c.ci_eigenvectors" title="ci_eigenvectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_eigenvectors</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/davidson.html#c.ci_s2" title="ci_s2"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_s2</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/bitmask.html#c.closed_shell_ref_bitmask" title="closed_shell_ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">closed_shell_ref_bitmask</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/selectors_utils.html#c.coef_hf_selector" title="coef_hf_selector"><code class="xref c c-data docutils literal notranslate"><span class="pre">coef_hf_selector</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/bitmask.html#c.core_bitmask" title="core_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_bitmask</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.core_energy" title="core_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_energy</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.core_energy_erf" title="core_energy_erf"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_energy_erf</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.core_fock_operator" title="core_fock_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.core_fock_operator_erf" title="core_fock_operator_erf"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator_erf</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/bitmask.html#c.core_inact_act_bitmask_4" title="core_inact_act_bitmask_4"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_inact_act_bitmask_4</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.core_inact_virt_bitmask" title="core_inact_virt_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_inact_virt_bitmask</span></code></a></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_energy_ratio_max</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">damping_for_rs_dft</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_proj</span></code></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_energy_var</span></code></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_alpha_mo</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">data_one_e_dm_beta_mo</span></code></li>
|
||
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<li><a class="reference internal" href="../modules/davidson.html#c.davidson_criterion" title="davidson_criterion"><code class="xref c c-data docutils literal notranslate"><span class="pre">davidson_criterion</span></code></a></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">davidson_sze_max</span></code></li>
|
||
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<li><a class="reference internal" href="../modules/generators_full.html#c.degree_max_generators" title="degree_max_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">degree_max_generators</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/utils.html#c.degree_max_integration_lebedev" title="degree_max_integration_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">degree_max_integration_lebedev</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.del_bitmask" title="del_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">del_bitmask</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/selectors_utils.html#c.delta_e_per_selector" title="delta_e_per_selector"><code class="xref c c-data docutils literal notranslate"><span class="pre">delta_e_per_selector</span></code></a></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">density_for_dft</span></code></li>
|
||
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<li><a class="reference internal" href="../modules/determinants.html#c.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/determinants.html#c.det_beta_norm" title="det_beta_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_beta_norm</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/determinants.html#c.det_to_occ_pattern" title="det_to_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_to_occ_pattern</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_keywords.html#c.dft_type" title="dft_type"><code class="xref c c-data docutils literal notranslate"><span class="pre">dft_type</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/determinants.html#c.diag_algorithm" title="diag_algorithm"><code class="xref c c-data docutils literal notranslate"><span class="pre">diag_algorithm</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/determinants.html#c.diagonal_h_matrix_on_psi_det" title="diagonal_h_matrix_on_psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">diagonal_h_matrix_on_psi_det</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.dim_list_act_orb" title="dim_list_act_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">dim_list_act_orb</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/bitmask.html#c.dim_list_core_orb" title="dim_list_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">dim_list_core_orb</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/bitmask.html#c.dim_list_del_orb" title="dim_list_del_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">dim_list_del_orb</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.dim_list_inact_orb" title="dim_list_inact_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">dim_list_inact_orb</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.dim_list_virt_orb" title="dim_list_virt_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">dim_list_virt_orb</span></code></a></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>
|
||
|
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<li><a class="reference internal" href="../modules/fci.html#c.do_ddci" title="do_ddci"><code class="xref c c-data docutils literal notranslate"><span class="pre">do_ddci</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
||
|
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<li><a class="reference internal" href="../modules/fci.html#c.do_only_1h1p" title="do_only_1h1p"><code class="xref c c-data docutils literal notranslate"><span class="pre">do_only_1h1p</span></code></a></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><a class="reference internal" href="../modules/determinants.html#c.double_exc_bitmask" title="double_exc_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">double_exc_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/selectors_utils.html#c.double_index_selectors" title="double_index_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">double_index_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.dr_radial_integral" title="dr_radial_integral"><code class="xref c c-data docutils literal notranslate"><span class="pre">dr_radial_integral</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/davidson.html#c.dressed_column_idx" title="dressed_column_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">dressed_column_idx</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/davidson_undressed.html#c.dressing_column_h" title="dressing_column_h"><code class="xref c c-data docutils literal notranslate"><span class="pre">dressing_column_h</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/davidson_undressed.html#c.dressing_column_s" title="dressing_column_s"><code class="xref c c-data docutils literal notranslate"><span class="pre">dressing_column_s</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">dtranspose</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/selectors_utils.html#c.e_corr_double_only" title="e_corr_double_only"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_corr_double_only</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/selectors_utils.html#c.e_corr_per_selectors" title="e_corr_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_corr_per_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/selectors_utils.html#c.e_corr_second_order" title="e_corr_second_order"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_corr_second_order</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.e_correlation_dft" title="e_correlation_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_correlation_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.e_exchange_dft" title="e_exchange_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">e_exchange_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.effective_one_e_potential" title="effective_one_e_potential"><code class="xref c c-data docutils literal notranslate"><span class="pre">effective_one_e_potential</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.effective_one_e_potential_without_kin" title="effective_one_e_potential_without_kin"><code class="xref c c-data docutils literal notranslate"><span class="pre">effective_one_e_potential_without_kin</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/scf_utils.html#c.eigenvalues_fock_matrix_ao" title="eigenvalues_fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvalues_fock_matrix_ao</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/scf_utils.html#c.eigenvectors_fock_matrix_ao" title="eigenvectors_fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvectors_fock_matrix_ao</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/scf_utils.html#c.eigenvectors_fock_matrix_mo" title="eigenvectors_fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvectors_fock_matrix_mo</span></code></a></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="../modules/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><a class="reference internal" href="../modules/electrons.html#c.elec_num_tab" title="elec_num_tab"><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_num_tab</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.element_mass" title="element_mass"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_mass</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/nuclei.html#c.element_name" title="element_name"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_name</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.energy_c" title="energy_c"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_c</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.energy_c_lda" title="energy_c_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_c_lda</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.energy_c_pbe" title="energy_c_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_c_pbe</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="../modules/dft_utils_one_e.html#c.energy_sr_c_lda" title="energy_sr_c_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_c_lda</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.energy_sr_c_pbe" title="energy_sr_c_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_c_pbe</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.energy_x" title="energy_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.energy_x_lda" title="energy_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_lda</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/selectors_utils.html#c.exc_degree_per_selectors" title="exc_degree_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">exc_degree_per_selectors</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.expected_s2" title="expected_s2"><code class="xref c c-data docutils literal notranslate"><span class="pre">expected_s2</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/hartree_fock.html#c.extra_e_contrib_density" title="extra_e_contrib_density"><code class="xref c c-data docutils literal notranslate"><span class="pre">extra_e_contrib_density</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">extrapolate_fock_matrix</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/iterations.html#c.extrapolated_energy" title="extrapolated_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">extrapolated_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/ezfio_files.html#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><a class="reference internal" href="../modules/utils.html#c.fact_inv" title="fact_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">fact_inv</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/ezfio_files.html#c.file_lock" title="file_lock"><code class="xref c c-data docutils literal notranslate"><span class="pre">file_lock</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">fill_h_apply_buffer_selection</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.final_weight_at_r" title="final_weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.final_weight_at_r_vector" title="final_weight_at_r_vector"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_weight_at_r_vector</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.fock_matrix_alpha_no_xc_ao" title="fock_matrix_alpha_no_xc_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_alpha_no_xc_ao</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/scf_utils.html#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/hartree_fock.html#c.fock_matrix_ao_beta" title="fock_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_beta</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.fock_matrix_beta_no_xc_ao" title="fock_matrix_beta_no_xc_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_beta_no_xc_ao</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/scf_utils.html#c.fock_matrix_diag_mo" title="fock_matrix_diag_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_diag_mo</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.fock_matrix_energy" title="fock_matrix_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_energy</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/scf_utils.html#c.fock_matrix_mo" title="fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/scf_utils.html#c.fock_matrix_mo_alpha" title="fock_matrix_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo_alpha</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/scf_utils.html#c.fock_matrix_mo_beta" title="fock_matrix_mo_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo_beta</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/determinants.html#c.fock_operator_closed_shell_ref_bitmask" title="fock_operator_closed_shell_ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_operator_closed_shell_ref_bitmask</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/determinants.html#c.fock_wee_closed_shell" title="fock_wee_closed_shell"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_wee_closed_shell</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/scf_utils.html#c.fps_spf_matrix_ao" title="fps_spf_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_ao</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/scf_utils.html#c.fps_spf_matrix_mo" title="fps_spf_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_mo</span></code></a></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">frozen_orb_scf</span></code></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.full_ijkl_bitmask" title="full_ijkl_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">full_ijkl_bitmask</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.full_ijkl_bitmask_4" title="full_ijkl_bitmask_4"><code class="xref c c-data docutils literal notranslate"><span class="pre">full_ijkl_bitmask_4</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/ao_two_e_ints.html#c.gauleg_t2" title="gauleg_t2"><code class="xref c c-data docutils literal notranslate"><span class="pre">gauleg_t2</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/ao_two_e_ints.html#c.gauleg_w" title="gauleg_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">gauleg_w</span></code></a></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">general_primitive_integral</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">general_primitive_integral_erf</span></code></li>
|
||
|
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<li><a class="reference internal" href="../modules/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>
|
||
|
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<li><a class="reference internal" href="../modules/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>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">gga_sr_type_functionals</span></code></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">gga_type_functionals</span></code></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e_erf</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e_erf_opt</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.grad_aos_dsr_vc_alpha_pbe_w" title="grad_aos_dsr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">grad_aos_dsr_vc_alpha_pbe_w</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.grad_aos_dsr_vc_beta_pbe_w" title="grad_aos_dsr_vc_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">grad_aos_dsr_vc_beta_pbe_w</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.grad_aos_dsr_vx_alpha_pbe_w" title="grad_aos_dsr_vx_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">grad_aos_dsr_vx_alpha_pbe_w</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.grad_aos_dsr_vx_beta_pbe_w" title="grad_aos_dsr_vx_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">grad_aos_dsr_vx_beta_pbe_w</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.grad_aos_dvc_alpha_pbe_w" title="grad_aos_dvc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">grad_aos_dvc_alpha_pbe_w</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.grad_aos_dvc_beta_pbe_w" title="grad_aos_dvc_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">grad_aos_dvc_beta_pbe_w</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.grad_aos_dvx_alpha_pbe_w" title="grad_aos_dvx_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">grad_aos_dvx_alpha_pbe_w</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.grad_aos_dvx_beta_pbe_w" title="grad_aos_dvx_beta_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">grad_aos_dvx_beta_pbe_w</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.grid_points_radial" title="grid_points_radial"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_radial</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_type_sgn</span></code></li>
|
||
|
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<li><a class="reference internal" href="../modules/perturbation.html#c.h0_type" title="h0_type"><code class="xref c c-data docutils literal notranslate"><span class="pre">h0_type</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.h_apply_buffer_allocated" title="h_apply_buffer_allocated"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_apply_buffer_allocated</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.h_apply_buffer_lock" title="h_apply_buffer_lock"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_apply_buffer_lock</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.h_matrix_all_dets" title="h_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_all_dets</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/hartree_fock.html#c.hf_energy" title="hf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_energy</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_exchange</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/hartree_fock.html#c.hf_one_electron_energy" title="hf_one_electron_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_one_electron_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/hartree_fock.html#c.hf_two_electron_energy" title="hf_two_electron_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_two_electron_energy</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i2radix_sort</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i8radix_sort</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i8radix_sort_big</span></code></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.i_bitmask_gen" title="i_bitmask_gen"><code class="xref c c-data docutils literal notranslate"><span class="pre">i_bitmask_gen</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/selectors_utils.html#c.i_h_hf_per_selectors" title="i_h_hf_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">i_h_hf_per_selectors</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i_x1_new</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i_x1_pol_mult_a1</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i_x1_pol_mult_a2</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i_x1_pol_mult_one_e</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i_x1_pol_mult_recurs</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i_x2_new</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i_x2_pol_mult</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">i_x2_pol_mult_one_e</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.idx_cas" title="idx_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">idx_cas</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.idx_non_cas" title="idx_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">idx_non_cas</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.inact_bitmask" title="inact_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">inact_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.inact_virt_bitmask" title="inact_virt_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">inact_virt_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.index_final_points" title="index_final_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">index_final_points</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.index_final_points_reverse" title="index_final_points_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">index_final_points_reverse</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.index_holes_bitmask" title="index_holes_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">index_holes_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.index_particl_bitmask" title="index_particl_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">index_particl_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.inertia_tensor" title="inertia_tensor"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.inertia_tensor_eigenvalues" title="inertia_tensor_eigenvalues"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor_eigenvalues</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.inertia_tensor_eigenvectors" title="inertia_tensor_eigenvectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor_eigenvectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/cipsi.html#c.initialize_pt2_e0_denominator" title="initialize_pt2_e0_denominator"><code class="xref c c-data docutils literal notranslate"><span class="pre">initialize_pt2_e0_denominator</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">insert_into_mo_integrals_erf_map</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">insert_into_mo_integrals_map</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.int_erf_3_index" title="int_erf_3_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">int_erf_3_index</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.int_erf_3_index_exc" title="int_erf_3_index_exc"><code class="xref c c-data docutils literal notranslate"><span class="pre">int_erf_3_index_exc</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/utils.html#c.inv_int" title="inv_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">inv_int</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/selectors_utils.html#c.inv_selectors_coef_hf" title="inv_selectors_coef_hf"><code class="xref c c-data docutils literal notranslate"><span class="pre">inv_selectors_coef_hf</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/selectors_utils.html#c.inv_selectors_coef_hf_squared" title="inv_selectors_coef_hf_squared"><code class="xref c c-data docutils literal notranslate"><span class="pre">inv_selectors_coef_hf_squared</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>
|
||
|
|
<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">iradix_sort</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">iradix_sort_big</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.is_zmq_slave" title="is_zmq_slave"><code class="xref c c-data docutils literal notranslate"><span class="pre">is_zmq_slave</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/kohn_sham.html#c.ks_energy" title="ks_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ks_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/ao_basis.html#c.l_to_charater" title="l_to_charater"><code class="xref c c-data docutils literal notranslate"><span class="pre">l_to_charater</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">level_shift</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.list_act" title="list_act"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_act</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.list_act_reverse" title="list_act_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_act_reverse</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.list_core" title="list_core"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_core</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.list_core_inact_act" title="list_core_inact_act"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_core_inact_act</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.list_core_inact_act_reverse" title="list_core_inact_act_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_core_inact_act_reverse</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.list_core_reverse" title="list_core_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_core_reverse</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.list_del" title="list_del"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_del</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.list_del_reverse" title="list_del_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_del_reverse</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.list_inact_reverse" title="list_inact_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact_reverse</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.list_virt" title="list_virt"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_virt</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.list_virt_reverse" title="list_virt_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_virt_reverse</span></code></a></li>
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<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.m_knowles" title="m_knowles"><code class="xref c c-data docutils literal notranslate"><span class="pre">m_knowles</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.max_degree_exc" title="max_degree_exc"><code class="xref c c-data docutils literal notranslate"><span class="pre">max_degree_exc</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">max_dim_diis</span></code></li>
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<li><a class="reference internal" href="../modules/perturbation.html#c.max_exc_pert" title="max_exc_pert"><code class="xref c c-data docutils literal notranslate"><span class="pre">max_exc_pert</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_coef_begin_iteration" title="mo_coef_begin_iteration"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_begin_iteration</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_coef_in_ao_ortho_basis" title="mo_coef_in_ao_ortho_basis"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_in_ao_ortho_basis</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_basis.html#c.mo_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_dipole_x" title="mo_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_dipole_x</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_dipole_y" title="mo_dipole_y"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_dipole_y</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_dipole_z" title="mo_dipole_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_dipole_z</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_guess_type</span></code></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_integrals_cache_max" title="mo_integrals_cache_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_max</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_integrals_cache_max_8" title="mo_integrals_cache_max_8"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_max_8</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_integrals_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_integrals_cache_min_8" title="mo_integrals_cache_min_8"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min_8</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.mo_integrals_erf_cache_max" title="mo_integrals_erf_cache_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_max</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.mo_integrals_erf_cache_min" title="mo_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_min</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_integrals_n_e_per_atom" title="mo_integrals_n_e_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e_per_atom</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_threshold</span></code></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_overlap" title="mo_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_overlap</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_pseudo_integrals" title="mo_pseudo_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_pseudo_integrals</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_spread_x" title="mo_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_spread_x</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_spread_y" title="mo_spread_y"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_spread_y</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.mo_spread_z" title="mo_spread_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_spread_z</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_anti" title="mo_two_e_int_erf_jj_anti"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_anti</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_anti_from_ao" title="mo_two_e_int_erf_jj_anti_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_anti_from_ao</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_exchange" title="mo_two_e_int_erf_jj_exchange"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_exchange</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_exchange_from_ao" title="mo_two_e_int_erf_jj_exchange_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_exchange_from_ao</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao" title="mo_two_e_int_erf_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_from_ao</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integral_jj_from_ao" title="mo_two_e_integral_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integral_jj_from_ao</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/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>
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||
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integrals_jj_anti" title="mo_two_e_integrals_jj_anti"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj_anti</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integrals_jj_anti_from_ao" title="mo_two_e_integrals_jj_anti_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj_anti_from_ao</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integrals_jj_exchange" title="mo_two_e_integrals_jj_exchange"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj_exchange</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integrals_jj_exchange_from_ao" title="mo_two_e_integrals_jj_exchange_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj_exchange_from_ao</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integrals_vv_anti_from_ao" title="mo_two_e_integrals_vv_anti_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_vv_anti_from_ao</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integrals_vv_exchange_from_ao" title="mo_two_e_integrals_vv_exchange_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_vv_exchange_from_ao</span></code></a></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integrals_vv_from_ao" title="mo_two_e_integrals_vv_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_vv_from_ao</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.mos_grad_in_r_array" title="mos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_grad_in_r_array</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.mos_in_r_array" title="mos_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_in_r_array</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.mos_in_r_array_transp" title="mos_in_r_array_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_in_r_array_transp</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.mos_lapl_in_r_array" title="mos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_lapl_in_r_array</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.mpi_bit_kind" title="mpi_bit_kind"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_bit_kind</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/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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<li><a class="reference internal" href="../modules/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>
|
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<li><a class="reference internal" href="../modules/mpi.html#c.mpi_rank" title="mpi_rank"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_rank</span></code></a></li>
|
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<li><a class="reference internal" href="../modules/mpi.html#c.mpi_size" title="mpi_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_size</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf</span></code></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.mu_erf_dft" title="mu_erf_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf_dft</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.n_act_orb" title="n_act_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_act_orb</span></code></a></li>
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<li><a class="reference internal" href="../modules/ao_basis.html#c.n_aos_max" title="n_aos_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_aos_max</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/bitmask.html#c.n_core_inact_act_orb" title="n_core_inact_act_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_inact_act_orb</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.n_core_inact_orb" title="n_core_inact_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_inact_orb</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/bitmask.html#c.n_core_orb_allocate" title="n_core_orb_allocate"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb_allocate</span></code></a></li>
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<li><a class="reference internal" href="../modules/bitmask.html#c.n_del_orb" title="n_del_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_del_orb</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/determinants.html#c.n_det_alpha_unique" title="n_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_alpha_unique</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.n_det_beta_unique" title="n_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_beta_unique</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.n_det_cas" title="n_det_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_cas</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_iterations</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max_full</span></code></li>
|
||
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<li><a class="reference internal" href="../modules/determinants.html#c.n_det_non_cas" title="n_det_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_non_cas</span></code></a></li>
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||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_print_wf</span></code></li>
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/determinants.html#c.n_double_exc_bitmasks" title="n_double_exc_bitmasks"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_double_exc_bitmasks</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/selectors_utils.html#c.n_double_selectors" title="n_double_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_double_selectors</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/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>
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||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/bitmask.html#c.n_inact_orb" title="n_inact_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_inact_orb</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/bitmask.html#c.n_inact_orb_allocate" title="n_inact_orb_allocate"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_inact_orb_allocate</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_it_scf_max</span></code></li>
|
||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/determinants.html#c.n_occ_pattern" title="n_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_occ_pattern</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.n_points_grid_per_atom" title="n_points_grid_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_grid_per_atom</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.n_points_integration_angular" title="n_points_integration_angular"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_integration_angular</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/utils.html#c.n_points_integration_angular_lebedev" title="n_points_integration_angular_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_integration_angular_lebedev</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/ao_basis.html#c.n_pt_max_i_x" title="n_pt_max_i_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_i_x</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/determinants.html#c.n_single_exc_bitmasks" title="n_single_exc_bitmasks"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_single_exc_bitmasks</span></code></a></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/bitmask.html#c.n_virt_orb" title="n_virt_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_virt_orb</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/bitmask.html#c.n_virt_orb_allocate" title="n_virt_orb_allocate"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_virt_orb_allocate</span></code></a></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_ivvv_integrals</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvv_integrals</span></code></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvvv_integrals</span></code></li>
|
||
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<li><a class="reference internal" href="../modules/utils.html#c.nproc" title="nproc"><code class="xref c c-data docutils literal notranslate"><span class="pre">nproc</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/ao_basis.html#c.nucl_aos" title="nucl_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/ao_basis.html#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge_remove</span></code></li>
|
||
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<li><a class="reference internal" href="../modules/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>
|
||
|
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<li><a class="reference internal" href="../modules/nuclei.html#c.nucl_coord_transp" title="nucl_coord_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord_transp</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/nuclei.html#c.nucl_dist" title="nucl_dist"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/nuclei.html#c.nucl_dist_2" title="nucl_dist_2"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_2</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/nuclei.html#c.nucl_dist_inv" title="nucl_dist_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_inv</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/nuclei.html#c.nucl_dist_vec_x" title="nucl_dist_vec_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_vec_x</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/nuclei.html#c.nucl_dist_vec_y" title="nucl_dist_vec_y"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_vec_y</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.nucl_dist_vec_z" title="nucl_dist_vec_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_vec_z</span></code></a></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_label</span></code></li>
|
||
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<li><a class="reference internal" href="../modules/ao_basis.html#c.nucl_list_shell_aos" title="nucl_list_shell_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_list_shell_aos</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/ao_basis.html#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
||
|
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<li><a class="reference internal" href="../modules/ao_basis.html#c.nucl_num_shell_aos" title="nucl_num_shell_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num_shell_aos</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/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><a class="reference internal" href="../modules/density_for_dft.html#c.one_body_dm_mo_alpha_one_det" title="one_body_dm_mo_alpha_one_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_body_dm_mo_alpha_one_det</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/density_for_dft.html#c.one_body_dm_mo_beta_one_det" title="one_body_dm_mo_beta_one_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_body_dm_mo_beta_one_det</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.one_e_dm_alpha_at_r" title="one_e_dm_alpha_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_at_r</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.one_e_dm_alpha_in_r" title="one_e_dm_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_in_r</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.one_e_dm_and_grad_alpha_in_r" title="one_e_dm_and_grad_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_and_grad_alpha_in_r</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.one_e_dm_and_grad_beta_in_r" title="one_e_dm_and_grad_beta_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_and_grad_beta_in_r</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_dm_ao_alpha" title="one_e_dm_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_ao_alpha</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_dm_ao_beta" title="one_e_dm_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_ao_beta</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/density_for_dft.html#c.one_e_dm_average_mo_for_dft" title="one_e_dm_average_mo_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_average_mo_for_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/density_for_dft.html#c.one_e_dm_beta_ao_for_dft" title="one_e_dm_beta_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_beta_ao_for_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.one_e_dm_beta_at_r" title="one_e_dm_beta_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_beta_at_r</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.one_e_dm_beta_in_r" title="one_e_dm_beta_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_beta_in_r</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_dm_dagger_mo_spin_index" title="one_e_dm_dagger_mo_spin_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_dagger_mo_spin_index</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_dm_mo" title="one_e_dm_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_dm_mo_alpha_average" title="one_e_dm_mo_alpha_average"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_average</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/density_for_dft.html#c.one_e_dm_mo_alpha_for_dft" title="one_e_dm_mo_alpha_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_for_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_dm_mo_beta" title="one_e_dm_mo_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_beta</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_dm_mo_beta_average" title="one_e_dm_mo_beta_average"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_beta_average</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/density_for_dft.html#c.one_e_dm_mo_beta_for_dft" title="one_e_dm_mo_beta_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_beta_for_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_dm_mo_diff" title="one_e_dm_mo_diff"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_diff</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/density_for_dft.html#c.one_e_dm_mo_for_dft" title="one_e_dm_mo_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_for_dft</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_dm_mo_spin_index" title="one_e_dm_mo_spin_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_spin_index</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.one_e_energy" title="one_e_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.one_e_grad_2_dm_alpha_at_r" title="one_e_grad_2_dm_alpha_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_grad_2_dm_alpha_at_r</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_in_r.html#c.one_e_grad_2_dm_beta_at_r" title="one_e_grad_2_dm_beta_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_grad_2_dm_beta_at_r</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_spin_density_ao" title="one_e_spin_density_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_spin_density_ao</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.one_e_spin_density_mo" title="one_e_spin_density_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_spin_density_mo</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">only_expected_s2</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/ezfio_files.html#c.output_cpu_time_0" title="output_cpu_time_0"><code class="xref c c-data docutils literal notranslate"><span class="pre">output_cpu_time_0</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/ezfio_files.html#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>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">overlap_gaussian_xyz</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/utils.html#c.phi_angular_integration_lebedev" title="phi_angular_integration_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">phi_angular_integration_lebedev</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_c_alpha_ao" title="potential_c_alpha_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_c_alpha_ao</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_c_alpha_ao_lda" title="potential_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_c_alpha_ao_lda</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_c_alpha_ao_pbe" title="potential_c_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_c_alpha_ao_pbe</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_c_alpha_mo" title="potential_c_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_c_alpha_mo</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_c_beta_ao" title="potential_c_beta_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_c_beta_ao</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_c_beta_ao_lda" title="potential_c_beta_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_c_beta_ao_lda</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_c_beta_ao_pbe" title="potential_c_beta_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_c_beta_ao_pbe</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_c_beta_mo" title="potential_c_beta_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_c_beta_mo</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_sr_c_alpha_ao_pbe" title="potential_sr_c_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_pbe</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_sr_c_beta_ao_lda" title="potential_sr_c_beta_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_beta_ao_lda</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_sr_c_beta_ao_pbe" title="potential_sr_c_beta_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_beta_ao_pbe</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_sr_x_beta_ao_lda" title="potential_sr_x_beta_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_beta_ao_lda</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_sr_x_beta_ao_pbe" title="potential_sr_x_beta_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_beta_ao_pbe</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_x_alpha_ao" title="potential_x_alpha_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_x_alpha_mo" title="potential_x_alpha_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_mo</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_x_beta_ao" title="potential_x_beta_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_beta_ao</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_x_beta_ao_lda" title="potential_x_beta_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_beta_ao_lda</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_x_beta_ao_pbe" title="potential_x_beta_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_beta_ao_pbe</span></code></a></li>
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.potential_x_beta_mo" title="potential_x_beta_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_beta_mo</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_k</span></code></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.pseudo_dz_k_transp" title="pseudo_dz_k_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_k_transp</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_kl</span></code></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.pseudo_dz_kl_transp" title="pseudo_dz_kl_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_kl_transp</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_rmax</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_grid_size</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_lmax</span></code></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_k</span></code></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.pseudo_n_k_transp" title="pseudo_n_k_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_k_transp</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_kl</span></code></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.pseudo_n_kl_transp" title="pseudo_n_kl_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_kl_transp</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k</span></code></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.pseudo_v_k_transp" title="pseudo_v_k_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k_transp</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl</span></code></li>
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.pseudo_v_kl_transp" title="pseudo_v_kl_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl_transp</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_average_norm_contrib" title="psi_average_norm_contrib"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_average_norm_contrib</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_average_norm_contrib_sorted" title="psi_average_norm_contrib_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_average_norm_contrib_sorted</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_columns" title="psi_bilinear_matrix_columns"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_columns</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_columns_loc" title="psi_bilinear_matrix_columns_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_columns_loc</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_order" title="psi_bilinear_matrix_order"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_order_reverse" title="psi_bilinear_matrix_order_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_reverse</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_order_transp_reverse" title="psi_bilinear_matrix_order_transp_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_transp_reverse</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_rows" title="psi_bilinear_matrix_rows"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_rows</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_transp_columns" title="psi_bilinear_matrix_transp_columns"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_columns</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_transp_order" title="psi_bilinear_matrix_transp_order"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_order</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_transp_rows" title="psi_bilinear_matrix_transp_rows"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_rows</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_transp_rows_loc" title="psi_bilinear_matrix_transp_rows_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_rows_loc</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_cas_coef" title="psi_cas_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_coef</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_cas_coef_sorted_bit" title="psi_cas_coef_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_coef_sorted_bit</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_cas_energy" title="psi_cas_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_energy</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_cas_energy_diagonalized" title="psi_cas_energy_diagonalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_energy_diagonalized</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_cas_sorted_bit" title="psi_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_sorted_bit</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_coef_cas_diagonalized" title="psi_coef_cas_diagonalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_cas_diagonalized</span></code></a></li>
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<li><a class="reference internal" href="../modules/generators_full.html#c.psi_coef_generators" title="psi_coef_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_generators</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_coef_min" title="psi_coef_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_min</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_coef_sorted" title="psi_coef_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_sorted</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_coef_sorted_bit" title="psi_coef_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_sorted_bit</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/generators_full.html#c.psi_coef_sorted_gen" title="psi_coef_sorted_gen"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_sorted_gen</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det_alpha" title="psi_det_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det_beta" title="psi_det_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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||
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<li><a class="reference internal" href="../modules/generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det_hii" title="psi_det_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_hii</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det_sorted_bit" title="psi_det_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_bit</span></code></a></li>
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<li><a class="reference internal" href="../modules/generators_full.html#c.psi_det_sorted_gen" title="psi_det_sorted_gen"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_gen</span></code></a></li>
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<li><a class="reference internal" href="../modules/generators_full.html#c.psi_det_sorted_gen_order" title="psi_det_sorted_gen_order"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_gen_order</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det_sorted_order" title="psi_det_sorted_order"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_order</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.psi_dft_energy_h_core" title="psi_dft_energy_h_core"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_dft_energy_h_core</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.psi_dft_energy_kinetic" title="psi_dft_energy_kinetic"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_dft_energy_kinetic</span></code></a></li>
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||
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<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.psi_dft_energy_nuclear_elec" title="psi_dft_energy_nuclear_elec"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_dft_energy_nuclear_elec</span></code></a></li>
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<li><a class="reference internal" href="../modules/davidson.html#c.psi_energy" title="psi_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_energy_h_core" title="psi_energy_h_core"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_h_core</span></code></a></li>
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<li><a class="reference internal" href="../modules/davidson.html#c.psi_energy_two_e" title="psi_energy_two_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_two_e</span></code></a></li>
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<li><a class="reference internal" href="../modules/davidson.html#c.psi_energy_with_nucl_rep" title="psi_energy_with_nucl_rep"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_with_nucl_rep</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_non_cas_coef" title="psi_non_cas_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_coef</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_non_cas_coef_sorted_bit" title="psi_non_cas_coef_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_coef_sorted_bit</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_occ_pattern" title="psi_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_occ_pattern</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_occ_pattern_hii" title="psi_occ_pattern_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_occ_pattern_hii</span></code></a></li>
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<li><a class="reference internal" href="../modules/davidson.html#c.psi_s2" title="psi_s2"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_s2</span></code></a></li>
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<li><a class="reference internal" href="../modules/selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/selectors_full.html#c.psi_selectors_coef" title="psi_selectors_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors_coef</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/selectors_utils.html#c.psi_selectors_coef_transp" title="psi_selectors_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors_coef_transp</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/selectors_utils.html#c.psi_selectors_diag_h_mat" title="psi_selectors_diag_h_mat"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors_diag_h_mat</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/selectors_utils.html#c.psi_selectors_size" title="psi_selectors_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors_size</span></code></a></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_collector</span></code></li>
|
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_cw" title="pt2_cw"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_cw</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_f" title="pt2_f"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_f</span></code></a></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_iterations</span></code></li>
|
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_j" title="pt2_j"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_j</span></code></a></li>
|
||
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_max</span></code></li>
|
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_mindetinfirstteeth" title="pt2_mindetinfirstteeth"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_mindetinfirstteeth</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_n_0" title="pt2_n_0"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_n_0</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_n_tasks" title="pt2_n_tasks"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_n_tasks</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_n_tasks_max" title="pt2_n_tasks_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_n_tasks_max</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/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>
|
||
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_r" title="pt2_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_r</span></code></a></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_relative_error</span></code></li>
|
||
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_stoch_istate" title="pt2_stoch_istate"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_stoch_istate</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_u" title="pt2_u"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_u</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_u_0" title="pt2_u_0"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_u_0</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_w" title="pt2_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_w</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_w_t" title="pt2_w_t"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_w_t</span></code></a></li>
|
||
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<li><a class="reference internal" href="../modules/ezfio_files.html#c.qp_kill_filename" title="qp_kill_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">qp_kill_filename</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/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>
|
||
|
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<li><a class="reference internal" href="../modules/zmq.html#c.qp_run_address" title="qp_run_address"><code class="xref c c-data docutils literal notranslate"><span class="pre">qp_run_address</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/ezfio_files.html#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>
|
||
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<li><a class="reference internal" href="../modules/ezfio_files.html#c.qp_stop_variable" title="qp_stop_variable"><code class="xref c c-data docutils literal notranslate"><span class="pre">qp_stop_variable</span></code></a></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_integrals_e_n</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_integrals_kinetic</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_integrals_overlap</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_integrals_pseudo</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_one_e_integrals</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_two_e_integrals</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_two_e_integrals_erf</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_integrals_e_n</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_integrals_kinetic</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_integrals_pseudo</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_one_e_integrals</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_two_e_integrals</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_two_e_integrals_erf</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_nuclear_repulsion</span></code></li>
|
||
|
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<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-data docutils literal notranslate"><span class="pre">rec__quicksort</span></code></li>
|
||
|
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">rec_d_quicksort</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">rec_i2_quicksort</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">rec_i8_quicksort</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">rec_i_quicksort</span></code></li>
|
||
|
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<li><a class="reference internal" href="../modules/bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.ref_bitmask_e_n_energy" title="ref_bitmask_e_n_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_e_n_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.ref_bitmask_kinetic_energy" title="ref_bitmask_kinetic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_kinetic_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.ref_bitmask_one_e_energy" title="ref_bitmask_one_e_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_one_e_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.ref_bitmask_two_e_energy" title="ref_bitmask_two_e_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_two_e_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.ref_closed_shell_bitmask" title="ref_closed_shell_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_closed_shell_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.reunion_of_bitmask" title="reunion_of_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">reunion_of_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.reunion_of_cas_inact_bitmask" title="reunion_of_cas_inact_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">reunion_of_cas_inact_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.reunion_of_core_inact_act_bitmask" title="reunion_of_core_inact_act_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">reunion_of_core_inact_act_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.reunion_of_core_inact_bitmask" title="reunion_of_core_inact_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">reunion_of_core_inact_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.rs_ks_energy" title="rs_ks_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">rs_ks_energy</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_eig</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.s2_matrix_all_dets" title="s2_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_matrix_all_dets</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.s2_values" title="s2_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_values</span></code></a></li>
|
||
|
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<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.s_half" title="s_half"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.s_half_inv" title="s_half_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half_inv</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/ao_one_e_ints.html#c.s_inv" title="s_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_inv</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/mo_one_e_ints.html#c.s_mo_coef" title="s_mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_mo_coef</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.s_z" title="s_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_z</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.s_z2_sz" title="s_z2_sz"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_z2_sz</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_algorithm</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/scf_utils.html#c.scf_density_matrix_ao" title="scf_density_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/scf_utils.html#c.scf_density_matrix_ao_alpha" title="scf_density_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_alpha</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/scf_utils.html#c.scf_density_matrix_ao_beta" title="scf_density_matrix_ao_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_density_matrix_ao_beta</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/scf_utils.html#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/generators_full.html#c.select_max" title="select_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">select_max</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/perturbation.html#c.selection_criterion" title="selection_criterion"><code class="xref c c-data docutils literal notranslate"><span class="pre">selection_criterion</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/perturbation.html#c.selection_criterion_factor" title="selection_criterion_factor"><code class="xref c c-data docutils literal notranslate"><span class="pre">selection_criterion_factor</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/perturbation.html#c.selection_criterion_min" title="selection_criterion_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">selection_criterion_min</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/cipsi.html#c.selection_weight" title="selection_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">selection_weight</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.shifting_constant" title="shifting_constant"><code class="xref c c-data docutils literal notranslate"><span class="pre">shifting_constant</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.short_range_hartree" title="short_range_hartree"><code class="xref c c-data docutils literal notranslate"><span class="pre">short_range_hartree</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.short_range_hartree_operator" title="short_range_hartree_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">short_range_hartree_operator</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.single_exc_bitmask" title="single_exc_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">single_exc_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.singles_alpha_csc" title="singles_alpha_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.singles_alpha_csc_idx" title="singles_alpha_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc_idx</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.singles_alpha_csc_size" title="singles_alpha_csc_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc_size</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.singles_beta_csc" title="singles_beta_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.singles_beta_csc_idx" title="singles_beta_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc_idx</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.singles_beta_csc_size" title="singles_beta_csc_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc_size</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/generators_full.html#c.size_select_max" title="size_select_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">size_select_max</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.slater_bragg_radii" title="slater_bragg_radii"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.slater_bragg_radii_per_atom" title="slater_bragg_radii_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii_per_atom</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.slater_bragg_radii_per_atom_ua" title="slater_bragg_radii_per_atom_ua"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii_per_atom_ua</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.slater_bragg_radii_ua" title="slater_bragg_radii_ua"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii_ua</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.slater_bragg_type_inter_distance" title="slater_bragg_type_inter_distance"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_type_inter_distance</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/nuclei.html#c.slater_bragg_type_inter_distance_ua" title="slater_bragg_type_inter_distance_ua"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_type_inter_distance_ua</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.state_average_weight" title="state_average_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">state_average_weight</span></code></a></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><a class="reference internal" href="../modules/utils.html#c.theta_angular_integration_lebedev" title="theta_angular_integration_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">theta_angular_integration_lebedev</span></code></a></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><a class="reference internal" href="../modules/scf_utils.html#c.threshold_diis_nonzero" title="threshold_diis_nonzero"><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_diis_nonzero</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_generators</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/selectors_full.html#c.threshold_selectors" title="threshold_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.trace_potential_xc" title="trace_potential_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">trace_potential_xc</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.trace_v_h" title="trace_v_h"><code class="xref c c-data docutils literal notranslate"><span class="pre">trace_v_h</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.trace_v_hxc" title="trace_v_hxc"><code class="xref c c-data docutils literal notranslate"><span class="pre">trace_v_hxc</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/dft_utils_one_e.html#c.trace_v_xc" title="trace_v_xc"><code class="xref c c-data docutils literal notranslate"><span class="pre">trace_v_xc</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">transpose</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/kohn_sham_rs.html#c.two_e_energy" title="two_e_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">two_e_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.unpaired_alpha_electrons" title="unpaired_alpha_electrons"><code class="xref c c-data docutils literal notranslate"><span class="pre">unpaired_alpha_electrons</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">used_weight</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/perturbation.html#c.var_pt2_ratio" title="var_pt2_ratio"><code class="xref c c-data docutils literal notranslate"><span class="pre">var_pt2_ratio</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.virt_bitmask" title="virt_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">virt_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/bitmask.html#c.virt_bitmask_4" title="virt_bitmask_4"><code class="xref c c-data docutils literal notranslate"><span class="pre">virt_bitmask_4</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.weight_at_r" title="weight_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_at_r</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/determinants.html#c.weight_occ_pattern" title="weight_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_occ_pattern</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/utils.html#c.weights_angular_integration_lebedev" title="weights_angular_integration_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">weights_angular_integration_lebedev</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/becke_numerical_grid.html#c.weights_angular_points" title="weights_angular_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">weights_angular_points</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_ao_integrals_e_n</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_ao_integrals_kinetic</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_ao_integrals_overlap</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_ao_integrals_pseudo</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_ao_one_e_integrals</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_ao_two_e_integrals</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_ao_two_e_integrals_erf</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_mo_integrals_e_n</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_mo_integrals_kinetic</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_mo_integrals_pseudo</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_mo_one_e_integrals</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_mo_two_e_integrals</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_mo_two_e_integrals_erf</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">write_nuclear_repulsion</span></code></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.zmq_context" title="zmq_context"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_context</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.zmq_lock" title="zmq_lock"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_lock</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.zmq_port_start" title="zmq_port_start"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_port_start</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.zmq_socket_pair_inproc_address" title="zmq_socket_pair_inproc_address"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_socket_pair_inproc_address</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.zmq_socket_pull_inproc_address" title="zmq_socket_pull_inproc_address"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_socket_pull_inproc_address</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.zmq_socket_pull_tcp_address" title="zmq_socket_pull_tcp_address"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_socket_pull_tcp_address</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.zmq_socket_push_inproc_address" title="zmq_socket_push_inproc_address"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_socket_push_inproc_address</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.zmq_socket_push_tcp_address" title="zmq_socket_push_tcp_address"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_socket_push_tcp_address</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.zmq_socket_sub_tcp_address" title="zmq_socket_sub_tcp_address"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_socket_sub_tcp_address</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="../modules/zmq.html#c.zmq_state" title="zmq_state"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_state</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="index-of-subroutines-functions">
|
||
|
|
<h1>Index of Subroutines/Functions<a class="headerlink" href="#index-of-subroutines-functions" title="Permalink to this headline">¶</a></h1>
|
||
|
|
<ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">a_coef()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">a_operator()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">a_operator_two_e()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ac_operator()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ac_operator_two_e()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map_no_exit_34()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map_three_indices()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_poly()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_poly_multiply()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_task_to_taskserver()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_to_selection_buffer()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_l4()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_ortho_cano_to_ao()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_power_index()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_to_mo()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integral()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integral_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz_accel()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz_accel_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map_collector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map_slave()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map_slave_inproc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map_slave_tcp()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map_collector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map_slave()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map_slave_inproc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map_slave_tcp()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_value()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">apply_excitation()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">apply_hole()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">apply_holes()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">apply_particle()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">apply_particles()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">apply_rotation()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">approx_dble()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">b_coef()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">berf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">binom_func()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_hexa()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_list()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_list_ab()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_list_in_selection()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_str()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">broadcast_chunks_bit_kind()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">broadcast_chunks_double()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">broadcast_chunks_integer()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">broadcast_chunks_integer8()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">build_fock_tmp()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">cell_function_becke()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">check_coherence_functional()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">check_mem()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">cis()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">cisd()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">clear_ao_erf_map()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">clear_ao_map()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">clear_bit_to_integer()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">clear_mo_erf_map()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">clear_mo_map()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">compute_ao_integrals_erf_jl()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">compute_ao_integrals_jl()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">compute_ao_two_e_integrals()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">compute_ao_two_e_integrals_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">connect_to_taskserver()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">connected_to_ref()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">connected_to_ref_by_mono()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">copy_h_apply_buffer_to_wf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">copy_psi_bilinear_to_psi()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_guess()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_microlist()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_selection_buffer()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_wf_of_psi_bilinear_matrix()</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-func docutils literal notranslate"><span class="pre">davidson_collector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_converged()</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-func docutils literal notranslate"><span class="pre">davidson_diag_hs2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_pull_results()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_push_results()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_run_slave()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_slave_inproc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_slave_tcp()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_slave_work()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dberfda()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dble_fact()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dble_fact_even()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dble_fact_odd()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dble_logfact()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ddfact2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">debug_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">debug_spindet()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">decode_exc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">decode_exc_spin()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">delete_selection_buffer()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">derivative_knowles_function()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">det_inf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">det_search_key()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">detcmp()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">deteq()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_h_mat_elem()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_h_mat_elem_fock()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_h_mat_elem_one_e()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_s_mat_elem()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_wee_mat_elem()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diagonalize_ci()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diagonalize_h()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">disconnect_from_taskserver()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">disconnect_from_taskserver_state()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dm_dft_alpha_beta_and_all_aos_at_r()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dm_dft_alpha_beta_at_r()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">do_mono_excitation()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dpol()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dpold()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dpoldd()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dset_order()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dset_order_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dsort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dump_ao_integrals()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dump_ao_integrals_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dump_mo_integrals()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_lda()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_lda_sr()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_only_lda_sr()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_pbe_only()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ec_pbe_sr()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ecorrlr()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ecpw()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">end_parallel_job()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">end_zmq_pair_socket()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">end_zmq_pull_socket()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">end_zmq_push_socket()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">end_zmq_sub_socket()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">end_zmq_to_qp_run_socket()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">erf0()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">eri()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">eri_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ex_lda()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ex_lda_sr()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ex_pbe_sr()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ex_pbe_sr_only()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_becke_numerical_grid()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_bitmask()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_determinants()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_determinants_psi_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">extrapolate_data()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">f_function_becke()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">f_integral()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">fact()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">fci()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">fcidump()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">fill_buffer_double()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">fill_h_apply_buffer_no_selection()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">filter_connected()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">filter_connected_i_h_psi0()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">filter_not_connected()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">find_rotation()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">four_idx_transform()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">g0d()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">g0dd()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">g0f()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gammln()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gammp()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gauleg()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gaussian_product()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gaussian_product_x()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gcf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">generate_all_alpha_beta_det_products()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles_1()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles_2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles_3()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles_4()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles_n_int()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_1()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_3()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_4()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles_1()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles_2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles_3()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles_4()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles_n_int()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_n_int()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_ao_erf_map_size()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_ao_map_size()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_ao_two_e_integral()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_ao_two_e_integral_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_ao_two_e_integrals()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_ao_two_e_integrals_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_ao_two_e_integrals_erf_non_zero()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_ao_two_e_integrals_non_zero()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_d0()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_d1()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_d2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_double_excitation()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_double_excitation_spin()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree_spin()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree_vector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree_vector_double_alpha_beta()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree_vector_mono()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree_vector_mono_or_exchange()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree_vector_mono_or_exchange_verbose()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_spin()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_index_in_psi_det_alpha_unique()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_index_in_psi_det_beta_unique()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_index_in_psi_det_sorted_bit()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_inverse()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mask_phase()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_erf_map_size()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_map_size()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integral_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_coulomb_ii()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_erf_coulomb_ii()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_erf_exch_ii()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_erf_i1j1()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_erf_ij()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_exch_ii()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_i1j1()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_ij()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation_from_fock()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation_spin()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_occupation_from_dets()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_phase()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_phase_bi()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_phasemask_bit()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_pseudo_inverse()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_s2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_task_from_taskserver()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_tasks_from_taskserver()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_two_e_integral()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_uj_s2_ui()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">getmobiles()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">getunitandopen()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_aos_and_grad_and_lapl_at_r()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_aos_and_grad_at_r()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_aos_at_r()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_aos_at_r_old()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_erf_kl_ao()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_mos_and_grad_and_lapl_at_r()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_mos_and_grad_at_r()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_mos_at_r()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian_double()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian_x()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynom_mult_center_x()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gpw()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">grad_rho_ab_to_grad_rho_oc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gser()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis_diexc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis_diexcorg()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis_diexcp()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis_monoexc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cisd()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cisd_diexc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cisd_diexcorg()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cisd_diexcp()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cisd_monoexc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_1()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_3()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_4()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_n_int()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_zmq()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_1()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_3()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_4()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_n_int()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">hcore_guess()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">heap_dsort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">heap_dsort_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">heap_i2sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">heap_i2sort_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">heap_i8sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">heap_i8sort_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">heap_isort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">heap_isort_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">heap_sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">heap_sort_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">hermite()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">huckel_guess()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i2set_order()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i2set_order_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i2sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i8set_order()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i8set_order_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i8sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_double_alpha_beta()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_double_spin()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_mono_spin()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_mono_spin_one_e()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_one_e()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_s2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_two_e()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_verbose()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_psi()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_psi_minilist()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_s2_psi_minilist()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_wee_j_mono()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">initialize_bitmask_to_restart_ones()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">initialize_mo_coef_begin_iteration()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insert_into_ao_integrals_erf_map()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insert_into_ao_integrals_map()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_dsort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_dsort_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_i2sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_i2sort_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_i8sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_i8sort_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_isort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_isort_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_sort_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">int_gaus_pol()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">integrale_new()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">integrale_new_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_a_1h()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_a_1h1p()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_a_1h2p()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_a_1p()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_a_2h()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_a_2h1p()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_a_2p()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_a_two_holes_two_particles()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_connected_to()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_connected_to_by_mono()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_i_in_virtual()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_in_wavefunction()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_spin_flip_possible()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_the_hole_in_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">is_the_particl_in_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">iset_order()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">iset_order_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">isort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">knowles_function()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ks_scf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">lapack_diag()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">lapack_diagd()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">list_to_bitstring()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">load_ao_integrals()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">load_ao_integrals_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">load_mo_integrals()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">load_mo_integrals_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">logfact()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">lowercase()</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-func docutils literal notranslate"><span class="pre">make_selection_buffer_s2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_load_from_disk()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_save_to_disk()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">memory_of_double()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">memory_of_int()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">merge_selection_buffers()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mix_mo_jk()</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-func docutils literal notranslate"><span class="pre">mo_to_ao()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_to_ao_no_overlap()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_two_e_integral()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_two_e_integral_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_index()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_two_e_integrals_index()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">modify_bitmasks_for_hole()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">modify_bitmasks_for_hole_in_out()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">modify_bitmasks_for_particl()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">molden()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mono_excitation_wee()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mpi_print()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">multiply_poly()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">n_pt_sup()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">nai_pol_mult()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">nai_pol_mult_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">nai_pol_mult_erf_ao()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">new_parallel_job()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">new_zmq_pair_socket()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">new_zmq_pull_socket()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">new_zmq_push_socket()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">new_zmq_sub_socket()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">new_zmq_to_qp_run_socket()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">normalize()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">number_of_holes()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">number_of_holes_verbose()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">number_of_particles()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">number_of_particles_verbose()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">occ_pattern_of_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">occ_pattern_search_key()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">occ_pattern_to_dets()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">occ_pattern_to_dets_size()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ortho_canonical()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ortho_lowdin()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ortho_qr()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ortho_qr_unblocked()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">orthonormalize_mos()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">overlap_bourrin_deriv_x()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">overlap_bourrin_dipole()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">overlap_bourrin_spread()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">overlap_bourrin_x()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">overlap_gaussian_x()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">overlap_x_abs()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">past_d1()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">past_d2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_dummy()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_epstein_nesbet()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_epstein_nesbet_2x2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_moller_plesset()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_qdpt()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_dummy()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet_2x2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet_2x2_no_ci_diag()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_moller_plesset()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_qdpt()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">primitive_value()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_e_conv()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_extrapolated_energy()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_generators_bitmasks_holes()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_generators_bitmasks_holes_for_one_generator()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_generators_bitmasks_particles()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_generators_bitmasks_particles_for_one_generator()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_memory_usage()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_spindet()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_summary()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_wf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">provide_all_mo_integrals_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">provide_everything()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_dummy()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_epstein_nesbet()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_epstein_nesbet_2x2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_epstein_nesbet_2x2_no_ci_diag()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_find_sample()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_find_sample_lr()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_moller_plesset()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_qdpt()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_slave_inproc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pull_pt2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pull_pt2_results()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pull_selection_results()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">push_integrals()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">push_pt2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">push_pt2_results()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">push_selection_results()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">qp_stop()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">qrpa()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">qrpad()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">qrpadd()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_dsort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_i2sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_i8sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_isort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">read_dets()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">recentered_poly2()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">remove_duplicates_in_psi_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">remove_duplicates_in_selection_buffer()</span></code></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">reorder_core_orb()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">reset_zmq_addresses()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">resident_memory()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">resize_h_apply_buffer()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rho_ab_to_rho_oc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rho_oc_to_rho_ab()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rint()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rint1()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rint_large_n()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rint_sum()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rinteg()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rintgauss()</span></code></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">routine()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">routine_e_conv()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">routine_example_psi_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">routine_save_one_e_dm()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rs_ks_scf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_cipsi()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_pt2_slave()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_selection_slave()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_slave_cipsi()</span></code></li>
|
||
|
|
<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">s2_u_0()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">s2_u_0_nstates()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sabpartial()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_energy()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_integrals_ao()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_integrals_mo()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_ints_ao_into_ints_ao()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_ints_mo_into_ints_mo()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_iterations()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_mos()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_mos_truncated()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_natorb()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_natural_mos()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_one_e_dm()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_ortho_mos()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_ref_determinant()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_wavefunction()</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">save_wavefunction_truncated()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_wavefunction_unsorted()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">scf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">select_connected()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">select_singles_and_doubles()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">selection_collector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">selection_slave_inproc()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">set_bit_to_integer()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">set_bitmask_hole_as_input()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">set_bitmask_particl_as_input()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">set_natural_mos()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">set_order()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">set_order_big()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_dets_ab()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_dets_ab_v()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_dets_ba_v()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_dets_by_det_search_key()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_selection_buffer()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sorted_dnumber()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sorted_i2number()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sorted_i8number()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sorted_inumber()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sorted_number()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">spin_det_search_key()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">splash_pq()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">spot_isinwf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">step_function_becke()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">svd()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">switch_qp_run_to_master()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">tamiser()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">task_done_to_taskserver()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">tasks_done_to_taskserver()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">testteethbuilding()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">total_memory()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">two_e_integrals_index()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">two_e_integrals_index_reverse()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">u_0_h_u_0()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">u_0_h_u_0_two_e()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">u_0_s2_u_0()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">u_dot_u()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">u_dot_v()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_e_n()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_grad_rho_oc_to_v_grad_rho_ab()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_phi()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_r()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_rho_ab_to_v_rho_oc()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_rho_oc_to_v_rho_ab()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">v_theta()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">vcorrlr()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">wait_for_next_state()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">wait_for_state()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">wait_for_states()</span></code></li>
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">wall_time()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">wallis()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">wf_of_psi_bilinear_matrix()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_ao_basis()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_bool()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_double()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_geometry()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_git_log()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_int()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_integrals_erf()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_intro_gamess()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_mo_basis()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_spindeterminants()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_time()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_abort()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_delete_task()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_delete_tasks()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_delete_tasks_async_recv()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_delete_tasks_async_send()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get8_dvector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get8_ivector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_dmatrix()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_dvector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_i8matrix()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_imatrix()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_int()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_int_nompi()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_ivector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_n_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_n_det_alpha_unique()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_n_det_beta_unique()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_n_det_generators()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_n_det_selectors()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_n_states()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_n_states_diag()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_bilinear()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_bilinear_matrix_columns()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_bilinear_matrix_order()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_bilinear_matrix_rows()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_bilinear_matrix_values()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_coef()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_det_alpha_unique()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_det_beta_unique()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_det_size()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_get_psi_notouch()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_port()</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_put8_dvector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put8_ivector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_dmatrix()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_dvector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_i8matrix()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_imatrix()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_int()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_ivector()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_n_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_n_det_alpha_unique()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_n_det_beta_unique()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_n_det_generators()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_n_det_selectors()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_n_states()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_n_states_diag()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi_bilinear()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi_bilinear_matrix_columns()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi_bilinear_matrix_order()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi_bilinear_matrix_rows()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi_bilinear_matrix_values()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi_coef()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi_det()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi_det_alpha_unique()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi_det_beta_unique()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_put_psi_det_size()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_selection()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_set_running()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</div>
|
||
|
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|
||
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</div>
|
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</div>
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<footer>
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<hr/>
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<div role="contentinfo">
|
||
|
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<p>
|
||
|
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© Copyright 2018, A. Scemama, E. Giner
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</p>
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</div>
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