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<div class="section" id="bitmask-module">
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<span id="module-bitmask"></span><h1>bitmask module<a class="headerlink" href="#bitmask-module" title="Permalink to this headline">¶</a></h1>
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<p>The central part of this module is the <code class="file docutils literal notranslate"><span class="pre">bitmasks_module.f90</span></code> file. It contains
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the constants that will be used to define on which kind of integer the bitmasks
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will be defined.</p>
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<p>In the program, to represent a determinant as a pair of bitstrings,
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the determinant should be defined as</p>
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<div class="highlight-fortran notranslate"><div class="highlight"><pre><span></span><span class="k">use </span><span class="n">bitmasks</span>
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<span class="kt">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">)</span> <span class="kd">::</span> <span class="n">determinant</span><span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
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</pre></div>
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</div>
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<p><code class="file docutils literal notranslate"><span class="pre">bitmasks_routines.irp.f</span></code> contains helper routines to manipulate bitmask, like
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transforming a bit string to a list of integers for example.</p>
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<p><code class="xref std std-option docutils literal notranslate"><span class="pre">bit_kind_shift</span></code>, <code class="xref std std-option docutils literal notranslate"><span class="pre">bit_kind_size</span></code> and <code class="xref std std-option docutils literal notranslate"><span class="pre">bit_kind</span></code> are supposed to be consistent:</p>
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<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="mi">2</span><span class="o">**</span><span class="n">bit_kind_shift</span> <span class="o">=</span> <span class="n">bit_kind_size</span>
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<span class="n">bit_kind</span> <span class="o">=</span> <span class="n">bit_kind_size</span> <span class="o">/</span> <span class="mi">8</span>
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</pre></div>
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</div>
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<p>For an example of how to use the bitmaks, see the file <code class="file docutils literal notranslate"><span class="pre">example.irp.f</span></code>.</p>
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<div class="section" id="providers">
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<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
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<dl class="var">
|
|||
|
|
<dt id="c.act_bitmask">
|
|||
|
|
<code class="descname">act_bitmask</code><a class="headerlink" href="#c.act_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.cas_bitmask">
|
|||
|
|
<code class="descname">cas_bitmask</code><a class="headerlink" href="#c.cas_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">cas_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">N_cas_bitmask</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_generators_bitmask" title="n_generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.closed_shell_ref_bitmask">
|
|||
|
|
<code class="descname">closed_shell_ref_bitmask</code><a class="headerlink" href="#c.closed_shell_ref_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">closed_shell_ref_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.core_bitmask">
|
|||
|
|
<code class="descname">core_bitmask</code><a class="headerlink" href="#c.core_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.core_inact_act_bitmask_4">
|
|||
|
|
<code class="descname">core_inact_act_bitmask_4</code><a class="headerlink" href="#c.core_inact_act_bitmask_4" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_inact_act_bitmask_4</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">4</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.core_inact_virt_bitmask">
|
|||
|
|
<code class="descname">core_inact_virt_bitmask</code><a class="headerlink" href="#c.core_inact_virt_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_inact_virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Reunion of the inactive and virtual bitmasks</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.del_bitmask">
|
|||
|
|
<code class="descname">del_bitmask</code><a class="headerlink" href="#c.del_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.dim_list_act_orb">
|
|||
|
|
<code class="descname">dim_list_act_orb</code><a class="headerlink" href="#c.dim_list_act_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_core_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_inact_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_virt_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_act_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_del_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>dimensions for the allocation of list_inact, list_virt, list_core and list_act
|
|||
|
|
it is at least 1</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.dim_list_core_orb">
|
|||
|
|
<code class="descname">dim_list_core_orb</code><a class="headerlink" href="#c.dim_list_core_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_core_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_inact_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_virt_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_act_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_del_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>dimensions for the allocation of list_inact, list_virt, list_core and list_act
|
|||
|
|
it is at least 1</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.dim_list_del_orb">
|
|||
|
|
<code class="descname">dim_list_del_orb</code><a class="headerlink" href="#c.dim_list_del_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_core_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_inact_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_virt_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_act_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_del_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>dimensions for the allocation of list_inact, list_virt, list_core and list_act
|
|||
|
|
it is at least 1</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.dim_list_inact_orb">
|
|||
|
|
<code class="descname">dim_list_inact_orb</code><a class="headerlink" href="#c.dim_list_inact_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_core_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_inact_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_virt_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_act_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_del_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>dimensions for the allocation of list_inact, list_virt, list_core and list_act
|
|||
|
|
it is at least 1</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.dim_list_virt_orb">
|
|||
|
|
<code class="descname">dim_list_virt_orb</code><a class="headerlink" href="#c.dim_list_virt_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_core_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_inact_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_virt_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_act_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">dim_list_del_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>dimensions for the allocation of list_inact, list_virt, list_core and list_act
|
|||
|
|
it is at least 1</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.full_ijkl_bitmask">
|
|||
|
|
<code class="descname">full_ijkl_bitmask</code><a class="headerlink" href="#c.full_ijkl_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">full_ijkl_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Bitmask to include all possible MOs</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.full_ijkl_bitmask_4">
|
|||
|
|
<code class="descname">full_ijkl_bitmask_4</code><a class="headerlink" href="#c.full_ijkl_bitmask_4" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">full_ijkl_bitmask_4</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">4</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.generators_bitmask">
|
|||
|
|
<code class="descname">generators_bitmask</code><a class="headerlink" href="#c.generators_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">generators_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">6</span><span class="p">,</span><span class="n">N_generators_bitmask</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Bitmasks for generator determinants.
|
|||
|
|
(N_int, alpha/beta, hole/particle, generator).</p>
|
|||
|
|
<p>3rd index is :</p>
|
|||
|
|
<ul class="simple">
|
|||
|
|
<li>1 : hole for single exc</li>
|
|||
|
|
<li>2 : particle for single exc</li>
|
|||
|
|
<li>3 : hole for 1st exc of double</li>
|
|||
|
|
<li>4 : particle for 1st exc of double</li>
|
|||
|
|
<li>5 : hole for 2nd exc of double</li>
|
|||
|
|
<li>6 : particle for 2nd exc of double</li>
|
|||
|
|
</ul>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.generators_bitmask_restart">
|
|||
|
|
<code class="descname">generators_bitmask_restart</code><a class="headerlink" href="#c.generators_bitmask_restart" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">generators_bitmask_restart</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">6</span><span class="p">,</span><span class="n">N_generators_bitmask_restart</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Bitmasks for generator determinants.
|
|||
|
|
(N_int, alpha/beta, hole/particle, generator).</p>
|
|||
|
|
<p>3rd index is :</p>
|
|||
|
|
<ul class="simple">
|
|||
|
|
<li>1 : hole for single exc</li>
|
|||
|
|
<li>2 : particle for single exc</li>
|
|||
|
|
<li>3 : hole for 1st exc of double</li>
|
|||
|
|
<li>4 : particle for 1st exc of double</li>
|
|||
|
|
<li>5 : hole for 2nd exc of double</li>
|
|||
|
|
<li>6 : particle for 2nd exc of double</li>
|
|||
|
|
</ul>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_generators_bitmask_restart" title="n_generators_bitmask_restart"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask_restart</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.hf_bitmask">
|
|||
|
|
<code class="descname">hf_bitmask</code><a class="headerlink" href="#c.hf_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">hf_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Hartree Fock bit mask</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.i_bitmask_gen">
|
|||
|
|
<code class="descname">i_bitmask_gen</code><a class="headerlink" href="#c.i_bitmask_gen" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">i_bitmask_gen</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Current bitmask for the generators</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.inact_bitmask">
|
|||
|
|
<code class="descname">inact_bitmask</code><a class="headerlink" href="#c.inact_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.inact_virt_bitmask">
|
|||
|
|
<code class="descname">inact_virt_bitmask</code><a class="headerlink" href="#c.inact_virt_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_inact_virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Reunion of the inactive and virtual bitmasks</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.index_holes_bitmask">
|
|||
|
|
<code class="descname">index_holes_bitmask</code><a class="headerlink" href="#c.index_holes_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">index_holes_bitmask</span> <span class="p">(</span><span class="mi">3</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Index of the holes in the generators_bitmasks</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.index_particl_bitmask">
|
|||
|
|
<code class="descname">index_particl_bitmask</code><a class="headerlink" href="#c.index_particl_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">index_particl_bitmask</span> <span class="p">(</span><span class="mi">3</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Index of the holes in the generators_bitmasks</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_act">
|
|||
|
|
<code class="descname">list_act</code><a class="headerlink" href="#c.list_act" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_act_reverse">
|
|||
|
|
<code class="descname">list_act_reverse</code><a class="headerlink" href="#c.list_act_reverse" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_core">
|
|||
|
|
<code class="descname">list_core</code><a class="headerlink" href="#c.list_core" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_core_inact_act">
|
|||
|
|
<code class="descname">list_core_inact_act</code><a class="headerlink" href="#c.list_core_inact_act" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_inact_act</span> <span class="p">(</span><span class="n">n_core_inact_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_inact_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_core_inact_act_reverse">
|
|||
|
|
<code class="descname">list_core_inact_act_reverse</code><a class="headerlink" href="#c.list_core_inact_act_reverse" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_inact_act</span> <span class="p">(</span><span class="n">n_core_inact_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_inact_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_core_reverse">
|
|||
|
|
<code class="descname">list_core_reverse</code><a class="headerlink" href="#c.list_core_reverse" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_del">
|
|||
|
|
<code class="descname">list_del</code><a class="headerlink" href="#c.list_del" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_del_reverse">
|
|||
|
|
<code class="descname">list_del_reverse</code><a class="headerlink" href="#c.list_del_reverse" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_inact">
|
|||
|
|
<code class="descname">list_inact</code><a class="headerlink" href="#c.list_inact" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_inact_reverse">
|
|||
|
|
<code class="descname">list_inact_reverse</code><a class="headerlink" href="#c.list_inact_reverse" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_virt">
|
|||
|
|
<code class="descname">list_virt</code><a class="headerlink" href="#c.list_virt" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.list_virt_reverse">
|
|||
|
|
<code class="descname">list_virt_reverse</code><a class="headerlink" href="#c.list_virt_reverse" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.mpi_bit_kind">
|
|||
|
|
<code class="descname">mpi_bit_kind</code><a class="headerlink" href="#c.mpi_bit_kind" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/mpi.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">mpi_bit_kind</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>MPI bit kind type</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_act_orb">
|
|||
|
|
<code class="descname">n_act_orb</code><a class="headerlink" href="#c.n_act_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_core_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_inact_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_act_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_virt_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_del_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_cas_bitmask">
|
|||
|
|
<code class="descname">n_cas_bitmask</code><a class="headerlink" href="#c.n_cas_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_cas_bitmask</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Number of bitmasks for CAS</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_core_inact_act_orb">
|
|||
|
|
<code class="descname">n_core_inact_act_orb</code><a class="headerlink" href="#c.n_core_inact_act_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">reunion_of_core_inact_act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_core_inact_act_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Reunion of the core, inactive and active bitmasks</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_core_inact_orb">
|
|||
|
|
<code class="descname">n_core_inact_orb</code><a class="headerlink" href="#c.n_core_inact_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_core_inact_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_core_orb">
|
|||
|
|
<code class="descname">n_core_orb</code><a class="headerlink" href="#c.n_core_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_core_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_inact_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_act_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_virt_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_del_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_core_orb_allocate">
|
|||
|
|
<code class="descname">n_core_orb_allocate</code><a class="headerlink" href="#c.n_core_orb_allocate" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_core_orb_allocate</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_del_orb">
|
|||
|
|
<code class="descname">n_del_orb</code><a class="headerlink" href="#c.n_del_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_core_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_inact_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_act_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_virt_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_del_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_generators_bitmask">
|
|||
|
|
<code class="descname">n_generators_bitmask</code><a class="headerlink" href="#c.n_generators_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_generators_bitmask</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Number of bitmasks for generators</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_generators_bitmask_restart">
|
|||
|
|
<code class="descname">n_generators_bitmask_restart</code><a class="headerlink" href="#c.n_generators_bitmask_restart" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_generators_bitmask_restart</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Number of bitmasks for generators</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_inact_orb">
|
|||
|
|
<code class="descname">n_inact_orb</code><a class="headerlink" href="#c.n_inact_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_core_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_inact_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_act_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_virt_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_del_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_inact_orb_allocate">
|
|||
|
|
<code class="descname">n_inact_orb_allocate</code><a class="headerlink" href="#c.n_inact_orb_allocate" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_inact_orb_allocate</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_int">
|
|||
|
|
<code class="descname">n_int</code><a class="headerlink" href="#c.n_int" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_int</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Number of 64-bit integers needed to represent determinants as binary strings</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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="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><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask_restart" title="generators_bitmask_restart"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask_restart</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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="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="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_cas_bitmask" title="n_cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#c.n_generators_bitmask" title="n_generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_generators_bitmask_restart" title="n_generators_bitmask_restart"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask_restart</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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="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>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_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>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_alpha" title="psi_det_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_beta" title="psi_det_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="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="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="#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="#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="#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="#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="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="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>
|
|||
|
|
<li><a class="reference internal" href="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="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="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="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="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="#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><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_virt_orb">
|
|||
|
|
<code class="descname">n_virt_orb</code><a class="headerlink" href="#c.n_virt_orb" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_core_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_inact_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_act_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_virt_orb</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_del_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_virt_orb_allocate">
|
|||
|
|
<code class="descname">n_virt_orb_allocate</code><a class="headerlink" href="#c.n_virt_orb_allocate" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_virt_orb_allocate</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.ref_bitmask">
|
|||
|
|
<code class="descname">ref_bitmask</code><a class="headerlink" href="#c.ref_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ref_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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="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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.reunion_of_bitmask">
|
|||
|
|
<code class="descname">reunion_of_bitmask</code><a class="headerlink" href="#c.reunion_of_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">reunion_of_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Reunion of the inactive, active and virtual bitmasks</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.reunion_of_cas_inact_bitmask">
|
|||
|
|
<code class="descname">reunion_of_cas_inact_bitmask</code><a class="headerlink" href="#c.reunion_of_cas_inact_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">reunion_of_cas_inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Reunion of the inactive, active and virtual bitmasks</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.reunion_of_core_inact_act_bitmask">
|
|||
|
|
<code class="descname">reunion_of_core_inact_act_bitmask</code><a class="headerlink" href="#c.reunion_of_core_inact_act_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">reunion_of_core_inact_act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_core_inact_act_orb</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Reunion of the core, inactive and active bitmasks</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.reunion_of_core_inact_bitmask">
|
|||
|
|
<code class="descname">reunion_of_core_inact_bitmask</code><a class="headerlink" href="#c.reunion_of_core_inact_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">reunion_of_core_inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Reunion of the core and inactive and virtual bitmasks</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.unpaired_alpha_electrons">
|
|||
|
|
<code class="descname">unpaired_alpha_electrons</code><a class="headerlink" href="#c.unpaired_alpha_electrons" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">unpaired_alpha_electrons</span> <span class="p">(</span><span class="n">N_int</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Bitmask reprenting the unpaired alpha electrons in the HF_bitmask</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.virt_bitmask">
|
|||
|
|
<code class="descname">virt_bitmask</code><a class="headerlink" href="#c.virt_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/core_inact_act_virt.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact</span> <span class="p">(</span><span class="n">dim_list_inact_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt</span> <span class="p">(</span><span class="n">dim_list_virt_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_inact_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_virt_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_del</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core</span> <span class="p">(</span><span class="n">dim_list_core_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_core_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act</span> <span class="p">(</span><span class="n">dim_list_act_orb</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">list_act_reverse</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">core_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">inact_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">act_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">del_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
n_inact_orb : Number of inactive orbitals
|
|||
|
|
virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
n_virt_orb : Number of virtual orbitals
|
|||
|
|
list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
|||
|
|
in post CAS methods
|
|||
|
|
list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
|||
|
|
in post CAS methods
|
|||
|
|
list_inact_reverse : reverse list of inactive orbitals
|
|||
|
|
list_inact_reverse(i) = 0 ::> not an inactive
|
|||
|
|
list_inact_reverse(i) = k ::> IS the kth inactive
|
|||
|
|
list_virt_reverse : reverse list of virtual orbitals
|
|||
|
|
list_virt_reverse(i) = 0 ::> not an virtual
|
|||
|
|
list_virt_reverse(i) = k ::> IS the kth virtual
|
|||
|
|
list_act(i) = index of the ith active orbital</p>
|
|||
|
|
<p>list_act_reverse : reverse list of active orbitals
|
|||
|
|
list_act_reverse(i) = 0 ::> not an active
|
|||
|
|
list_act_reverse(i) = k ::> IS the kth active orbital</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.virt_bitmask_4">
|
|||
|
|
<code class="descname">virt_bitmask_4</code><a class="headerlink" href="#c.virt_bitmask_4" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">virt_bitmask_4</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">4</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
</div>
|
|||
|
|
<div class="section" id="subroutines-functions">
|
|||
|
|
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.bitstring_to_hexa:">
|
|||
|
|
<code class="descname">bitstring_to_hexa:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.bitstring_to_hexa:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">bitstring_to_hexa</span><span class="p">(</span> <span class="n">output</span><span class="p">,</span> <span class="n">string</span><span class="p">,</span> <span class="n">Nint</span> <span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Transform a bit string to a string in hexadecimal format for printing</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">debug_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">debug_spindet()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.bitstring_to_list:">
|
|||
|
|
<code class="descname">bitstring_to_list:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.bitstring_to_list:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">bitstring_to_list</span><span class="p">(</span> <span class="n">string</span><span class="p">,</span> <span class="nb">list</span><span class="p">,</span> <span class="n">n_elements</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Gives the inidices(+1) of the bits set to 1 in the bit string</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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">create_microlist()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_bitmask()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">getmobiles()</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.bitstring_to_str:">
|
|||
|
|
<code class="descname">bitstring_to_str:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.bitstring_to_str:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">bitstring_to_str</span><span class="p">(</span> <span class="n">output</span><span class="p">,</span> <span class="n">string</span><span class="p">,</span> <span class="n">Nint</span> <span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Transform a bit string to a string for printing</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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">example_bitmask()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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_spindet()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.broadcast_chunks_bit_kind:">
|
|||
|
|
<code class="descname">broadcast_chunks_bit_kind:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.broadcast_chunks_bit_kind:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/mpi.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">broadcast_chunks_bit_kind</span><span class="p">(</span><span class="n">A</span><span class="p">,</span> <span class="n">LDA</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Broadcast with chunks of ~2GB</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.clear_bit_to_integer:">
|
|||
|
|
<code class="descname">clear_bit_to_integer:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.clear_bit_to_integer:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">clear_bit_to_integer</span><span class="p">(</span><span class="n">i_physical</span><span class="p">,</span><span class="n">key</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>set to 0 the bit number i_physical in the bitstring key</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_bitmask()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.debug_det:">
|
|||
|
|
<code class="descname">debug_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.debug_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">debug_det</span><span class="p">(</span><span class="n">string</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Subroutine to print the content of a determinant in ‘+-‘ notation and
|
|||
|
|
hexadecimal representation.</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">build_fock_tmp()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_determinants()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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">number_of_holes_verbose()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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">routine_example_psi_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_hexa()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.debug_spindet:">
|
|||
|
|
<code class="descname">debug_spindet:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.debug_spindet:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">debug_spindet</span><span class="p">(</span><span class="n">string</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Subroutine to print the content of a determinant in ‘+-‘ notation and
|
|||
|
|
hexadecimal representation.</p>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_hexa()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_spindet()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.example_bitmask:">
|
|||
|
|
<code class="descname">example_bitmask:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.example_bitmask:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/example.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">example_bitmask</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>subroutine that illustrates the main features available in bitmask</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<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_str()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">clear_bit_to_integer()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">set_bit_to_integer()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.initialize_bitmask_to_restart_ones:">
|
|||
|
|
<code class="descname">initialize_bitmask_to_restart_ones:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.initialize_bitmask_to_restart_ones:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">initialize_bitmask_to_restart_ones</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Initialization of the generators_bitmask to the restart bitmask</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask_restart" title="generators_bitmask_restart"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask_restart</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_a_1h:">
|
|||
|
|
<code class="descname">is_a_1h:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_a_1h:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_a_1h</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_a_1h1p:">
|
|||
|
|
<code class="descname">is_a_1h1p:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_a_1h1p:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_a_1h1p</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_a_1h2p:">
|
|||
|
|
<code class="descname">is_a_1h2p:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_a_1h2p:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_a_1h2p</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_a_1p:">
|
|||
|
|
<code class="descname">is_a_1p:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_a_1p:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_a_1p</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_a_2h:">
|
|||
|
|
<code class="descname">is_a_2h:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_a_2h:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_a_2h</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_a_2h1p:">
|
|||
|
|
<code class="descname">is_a_2h1p:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_a_2h1p:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_a_2h1p</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_a_2p:">
|
|||
|
|
<code class="descname">is_a_2p:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_a_2p:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_a_2p</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_a_two_holes_two_particles:">
|
|||
|
|
<code class="descname">is_a_two_holes_two_particles:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_a_two_holes_two_particles:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_a_two_holes_two_particles</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>logical function that returns True if the determinant ‘key_in’
|
|||
|
|
belongs to the 2h-2p excitation class of the DDCI space
|
|||
|
|
this is calculated using the CAS_bitmask that defines the active
|
|||
|
|
orbital space, the inact_bitmasl that defines the inactive oribital space
|
|||
|
|
and the virt_bitmask that defines the virtual orbital space</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_i_in_virtual:">
|
|||
|
|
<code class="descname">is_i_in_virtual:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_i_in_virtual:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_i_in_virtual</span><span class="p">(</span><span class="n">i</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_the_hole_in_det:">
|
|||
|
|
<code class="descname">is_the_hole_in_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_the_hole_in_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/find_hole.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_the_hole_in_det</span><span class="p">(</span><span class="n">key_in</span><span class="p">,</span><span class="n">ispin</span><span class="p">,</span><span class="n">i_hole</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_the_particl_in_det:">
|
|||
|
|
<code class="descname">is_the_particl_in_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_the_particl_in_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/find_hole.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_the_particl_in_det</span><span class="p">(</span><span class="n">key_in</span><span class="p">,</span><span class="n">ispin</span><span class="p">,</span><span class="n">i_particl</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.list_to_bitstring:">
|
|||
|
|
<code class="descname">list_to_bitstring:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.list_to_bitstring:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">list_to_bitstring</span><span class="p">(</span> <span class="n">string</span><span class="p">,</span> <span class="nb">list</span><span class="p">,</span> <span class="n">n_elements</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the physical string “string(N_int,2)” from the array of
|
|||
|
|
occupations “list(N_int*bit_kind_size,2)</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.modify_bitmasks_for_hole:">
|
|||
|
|
<code class="descname">modify_bitmasks_for_hole:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.modify_bitmasks_for_hole:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">modify_bitmasks_for_hole</span><span class="p">(</span><span class="n">i_hole</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>modify the generators_bitmask in order that one can only excite
|
|||
|
|
the electrons occupying i_hole</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_generators_bitmask" title="n_generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.modify_bitmasks_for_hole_in_out:">
|
|||
|
|
<code class="descname">modify_bitmasks_for_hole_in_out:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.modify_bitmasks_for_hole_in_out:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">modify_bitmasks_for_hole_in_out</span><span class="p">(</span><span class="n">i_hole</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>modify the generators_bitmask in order that one can only excite
|
|||
|
|
the electrons occupying i_hole</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.modify_bitmasks_for_particl:">
|
|||
|
|
<code class="descname">modify_bitmasks_for_particl:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.modify_bitmasks_for_particl:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">modify_bitmasks_for_particl</span><span class="p">(</span><span class="n">i_part</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>modify the generators_bitmask in order that one can only excite
|
|||
|
|
the electrons to the orbital i_part</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.number_of_holes:">
|
|||
|
|
<code class="descname">number_of_holes:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.number_of_holes:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">number_of_holes</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Function that returns the number of holes in the inact space</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.number_of_holes_verbose:">
|
|||
|
|
<code class="descname">number_of_holes_verbose:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.number_of_holes_verbose:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">number_of_holes_verbose</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>function that returns the number of holes in the inact space</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">debug_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.number_of_particles:">
|
|||
|
|
<code class="descname">number_of_particles:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.number_of_particles:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">number_of_particles</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>function that returns the number of particles in the virtual space</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.number_of_particles_verbose:">
|
|||
|
|
<code class="descname">number_of_particles_verbose:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.number_of_particles_verbose:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmask_cas_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">number_of_particles_verbose</span><span class="p">(</span><span class="n">key_in</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>function that returns the number of particles in the inact space</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">debug_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.print_det:">
|
|||
|
|
<code class="descname">print_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.print_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">print_det</span><span class="p">(</span><span class="n">string</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Subroutine to print the content of a determinant using the ‘+-‘ notation</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">debug_det()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_determinants()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_str()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.print_generators_bitmasks_holes:">
|
|||
|
|
<code class="descname">print_generators_bitmasks_holes:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.print_generators_bitmasks_holes:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">print_generators_bitmasks_holes</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.print_generators_bitmasks_holes_for_one_generator:">
|
|||
|
|
<code class="descname">print_generators_bitmasks_holes_for_one_generator:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.print_generators_bitmasks_holes_for_one_generator:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">print_generators_bitmasks_holes_for_one_generator</span><span class="p">(</span><span class="n">i_gen</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.print_generators_bitmasks_particles:">
|
|||
|
|
<code class="descname">print_generators_bitmasks_particles:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.print_generators_bitmasks_particles:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">print_generators_bitmasks_particles</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.print_generators_bitmasks_particles_for_one_generator:">
|
|||
|
|
<code class="descname">print_generators_bitmasks_particles_for_one_generator:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.print_generators_bitmasks_particles_for_one_generator:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">print_generators_bitmasks_particles_for_one_generator</span><span class="p">(</span><span class="n">i_gen</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.print_spindet:">
|
|||
|
|
<code class="descname">print_spindet:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.print_spindet:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">print_spindet</span><span class="p">(</span><span class="n">string</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Subroutine to print the content of a determinant using the ‘+-‘ notation</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">debug_spindet()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_str()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.set_bit_to_integer:">
|
|||
|
|
<code class="descname">set_bit_to_integer:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.set_bit_to_integer:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/bitmasks_routines.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">set_bit_to_integer</span><span class="p">(</span><span class="n">i_physical</span><span class="p">,</span><span class="n">key</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>set to 1 the bit number i_physical in the bitstring key</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_bitmask()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.set_bitmask_hole_as_input:">
|
|||
|
|
<code class="descname">set_bitmask_hole_as_input:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.set_bitmask_hole_as_input:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">set_bitmask_hole_as_input</span><span class="p">(</span><span class="n">input_bimask</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>set the generators_bitmask for the holes
|
|||
|
|
as the input_bimask</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_generators_bitmask" title="n_generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_generators_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.set_bitmask_particl_as_input:">
|
|||
|
|
<code class="descname">set_bitmask_particl_as_input:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.set_bitmask_particl_as_input:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">bitmask/modify_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">set_bitmask_particl_as_input</span><span class="p">(</span><span class="n">input_bimask</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>set the generators_bitmask for the particles
|
|||
|
|
as the input_bimask</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
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|
|
|
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