manual updates for v1.1.0

qsimulate-open · Feb 8, 2018 · e0d68a5 · e0d68a5
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diff --git a/docs/_sources/grad/force.rst.txt b/docs/_sources/grad/force.rst.txt
@@ -107,18 +107,6 @@ Optional Keywords
    | **Default:** 100
    | **Recommendation:** Increase the value when Z-vector equation does not converge.
 
-.. topic:: ``save_ref``
-
-   | **Description:** The reference wavefunction is saved to an archive file.
-   | **Datatype:** bool
-   | **Default:** false
-   | **Recommendation:** Save file if it is likely that the calculation will need to be restarted.
-
-.. topic:: ``ref_out``
-
-   | **Description:** The name of the archive file for the stored reference. The path to the location the file should be written can also be specified here.
-   | **Datatype:** string
-
 .. topic:: ``nproc``
 
    | **Description:** The numerical gradient code is embarrassingly parallelized so that the displacements in the finite difference calculations can be run at the same time. The nproc keyword allows the user to specify the number of MPI processes to be used for each energy calculation.

diff --git a/docs/_sources/smith/caspt2.rst.txt b/docs/_sources/smith/caspt2.rst.txt
@@ -115,19 +115,12 @@ The default values are recommended unless mentioned otherwise.
    | **Datatype:** int
    | **Default:** 10
 
-.. topic:: ``cimaxtile``
-
-   | **Description:** Maximum number of Slater determinants in a single data tile used in CASPT2 gradient.
-   | **Datatype:** int
-   | **Default:** 100 (When number of determinants is over 10000), 10 (otherwise)
-   | **Recommendation:** Use default. Increase further when the number of determinants is larger.
-
 .. topic:: ``cimaxchunk``
 
    | **Description:** Number of elements per pass in the multipassing algorithm.
    | **Datatype:** int
    | **Default:** 317520001
-   | **Recommendation:** This number is adjusted for 64GB of memory. Decrease if necessary. 
+   | **Recommendation:** This number is adjusted for 64GB of memory per node. Decrease if necessary. 
 
 .. topic:: ``davidson_subspace``
 

diff --git a/docs/_sources/smith/relcaspt2.rst.txt b/docs/_sources/smith/relcaspt2.rst.txt
@@ -103,13 +103,6 @@ The default values are recommended unless mentioned otherwise.
    | **Datatype:** int
    | **Default:** 10
 
-.. topic:: ``cimaxtile``
-
-   | **Description:** Maximum number of Slater determinants in a single data tile used in CASPT2 gradient.
-   | **Datatype:** int
-   | **Default:** 100 (When number of determinants is over 10000), 10 (otherwise)
-   | **Recommendation:** Use default. Increase further when the number of determinants is larger.
-
 .. topic:: ``davidson_subspace``
 
    | **Description:**  Number of vectors retained in the limited-memory Davidson algorithm.

diff --git a/docs/grad/force.html b/docs/grad/force.html
@@ -185,22 +185,6 @@ <h3>Optional Keywords<a class="headerlink" href="#optional-keywords" title="Perm
 </div>
 </div>
 <div class="topic">
-<p class="topic-title first"><code class="docutils literal"><span class="pre">save_ref</span></code></p>
-<div class="line-block">
-<div class="line"><strong>Description:</strong> The reference wavefunction is saved to an archive file.</div>
-<div class="line"><strong>Datatype:</strong> bool</div>
-<div class="line"><strong>Default:</strong> false</div>
-<div class="line"><strong>Recommendation:</strong> Save file if it is likely that the calculation will need to be restarted.</div>
-</div>
-</div>
-<div class="topic">
-<p class="topic-title first"><code class="docutils literal"><span class="pre">ref_out</span></code></p>
-<div class="line-block">
-<div class="line"><strong>Description:</strong> The name of the archive file for the stored reference. The path to the location the file should be written can also be specified here.</div>
-<div class="line"><strong>Datatype:</strong> string</div>
-</div>
-</div>
-<div class="topic">
 <p class="topic-title first"><code class="docutils literal"><span class="pre">nproc</span></code></p>
 <div class="line-block">
 <div class="line"><strong>Description:</strong> The numerical gradient code is embarrassingly parallelized so that the displacements in the finite difference calculations can be run at the same time. The nproc keyword allows the user to specify the number of MPI processes to be used for each energy calculation.</div>

diff --git a/docs/searchindex.js b/docs/searchindex.js
diff --git a/docs/smith/caspt2.html b/docs/smith/caspt2.html
@@ -184,21 +184,12 @@ <h3>SMITH keywords<a class="headerlink" href="#smith-keywords" title="Permalink
 </div>
 </div>
 <div class="topic">
-<p class="topic-title first"><code class="docutils literal"><span class="pre">cimaxtile</span></code></p>
-<div class="line-block">
-<div class="line"><strong>Description:</strong> Maximum number of Slater determinants in a single data tile used in CASPT2 gradient.</div>
-<div class="line"><strong>Datatype:</strong> int</div>
-<div class="line"><strong>Default:</strong> 100 (When number of determinants is over 10000), 10 (otherwise)</div>
-<div class="line"><strong>Recommendation:</strong> Use default. Increase further when the number of determinants is larger.</div>
-</div>
-</div>
-<div class="topic">
 <p class="topic-title first"><code class="docutils literal"><span class="pre">cimaxchunk</span></code></p>
 <div class="line-block">
 <div class="line"><strong>Description:</strong> Number of elements per pass in the multipassing algorithm.</div>
 <div class="line"><strong>Datatype:</strong> int</div>
 <div class="line"><strong>Default:</strong> 317520001</div>
-<div class="line"><strong>Recommendation:</strong> This number is adjusted for 64GB of memory. Decrease if necessary.</div>
+<div class="line"><strong>Recommendation:</strong> This number is adjusted for 64GB of memory per node. Decrease if necessary.</div>
 </div>
 </div>
 <div class="topic">

diff --git a/docs/smith/relcaspt2.html b/docs/smith/relcaspt2.html
@@ -173,15 +173,6 @@ <h3>SMITH keywords<a class="headerlink" href="#smith-keywords" title="Permalink
 </div>
 </div>
 <div class="topic">
-<p class="topic-title first"><code class="docutils literal"><span class="pre">cimaxtile</span></code></p>
-<div class="line-block">
-<div class="line"><strong>Description:</strong> Maximum number of Slater determinants in a single data tile used in CASPT2 gradient.</div>
-<div class="line"><strong>Datatype:</strong> int</div>
-<div class="line"><strong>Default:</strong> 100 (When number of determinants is over 10000), 10 (otherwise)</div>
-<div class="line"><strong>Recommendation:</strong> Use default. Increase further when the number of determinants is larger.</div>
-</div>
-</div>
-<div class="topic">
 <p class="topic-title first"><code class="docutils literal"><span class="pre">davidson_subspace</span></code></p>
 <div class="line-block">
 <div class="line"><strong>Description:</strong>  Number of vectors retained in the limited-memory Davidson algorithm.</div>