<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"> <html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8"> <title>MPQC: hsoshftmpl.h Source File</title> <link href="tabs.css" rel="stylesheet" type="text/css"> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body> <!-- Generated by Doxygen 1.5.9 --> <div class="navigation" id="top"> <div class="tabs"> <ul> <li><a href="index.html"><span>Main Page</span></a></li> <li><a href="pages.html"><span>Related Pages</span></a></li> <li><a href="annotated.html"><span>Classes</span></a></li> <li class="current"><a href="files.html"><span>Files</span></a></li> </ul> </div> <div class="tabs"> <ul> <li><a href="files.html"><span>File List</span></a></li> </ul> </div> <h1>hsoshftmpl.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <a name="l00002"></a>00002 <span class="keyword">class </span>LocalHSOSContribution { <a name="l00003"></a>00003 <span class="keyword">private</span>: <a name="l00004"></a>00004 <span class="keywordtype">double</span> * <span class="keyword">const</span> gmat; <a name="l00005"></a>00005 <span class="keywordtype">double</span> * <span class="keyword">const</span> gmato; <a name="l00006"></a>00006 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmat; <a name="l00007"></a>00007 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmato; <a name="l00008"></a>00008 <a name="l00009"></a>00009 <span class="keyword">public</span>: <a name="l00010"></a>00010 LocalHSOSContribution(<span class="keywordtype">double</span> *g, <span class="keywordtype">double</span> *p, <span class="keywordtype">double</span> *go, <span class="keywordtype">double</span> *po) : <a name="l00011"></a>00011 gmat(g), gmato(go), pmat(p), pmato(po) {} <a name="l00012"></a>00012 ~LocalHSOSContribution() {} <a name="l00013"></a>00013 <a name="l00014"></a>00014 <span class="keywordtype">void</span> set_bound(<span class="keywordtype">double</span>,<span class="keywordtype">double</span>) {}; <a name="l00015"></a>00015 <a name="l00016"></a>00016 <span class="keyword">inline</span> <span class="keywordtype">void</span> cont1(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) { <a name="l00017"></a>00017 gmat[ij] += val*pmat[kl]; <a name="l00018"></a>00018 gmat[kl] += val*pmat[ij]; <a name="l00019"></a>00019 } <a name="l00020"></a>00020 <a name="l00021"></a>00021 <span class="keyword">inline</span> <span class="keywordtype">void</span> cont2(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) { <a name="l00022"></a>00022 val *= 0.25; <a name="l00023"></a>00023 gmat[ij] -= val*pmat[kl]; <a name="l00024"></a>00024 gmat[kl] -= val*pmat[ij]; <a name="l00025"></a>00025 <a name="l00026"></a>00026 gmato[ij] += val*pmato[kl]; <a name="l00027"></a>00027 gmato[kl] += val*pmato[ij]; <a name="l00028"></a>00028 } <a name="l00029"></a>00029 <a name="l00030"></a>00030 <span class="keyword">inline</span> <span class="keywordtype">void</span> cont3(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) { <a name="l00031"></a>00031 val *= 0.5; <a name="l00032"></a>00032 gmat[ij] -= val*pmat[kl]; <a name="l00033"></a>00033 gmat[kl] -= val*pmat[ij]; <a name="l00034"></a>00034 <a name="l00035"></a>00035 gmato[ij] += val*pmato[kl]; <a name="l00036"></a>00036 gmato[kl] += val*pmato[ij]; <a name="l00037"></a>00037 } <a name="l00038"></a>00038 <a name="l00039"></a>00039 <span class="keyword">inline</span> <span class="keywordtype">void</span> cont4(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) { <a name="l00040"></a>00040 gmat[ij] += 0.75*val*pmat[kl]; <a name="l00041"></a>00041 gmat[kl] += 0.75*val*pmat[ij]; <a name="l00042"></a>00042 <a name="l00043"></a>00043 gmato[ij] += 0.25*val*pmato[kl]; <a name="l00044"></a>00044 gmato[kl] += 0.25*val*pmato[ij]; <a name="l00045"></a>00045 } <a name="l00046"></a>00046 <a name="l00047"></a>00047 <span class="keyword">inline</span> <span class="keywordtype">void</span> cont5(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) { <a name="l00048"></a>00048 val *= 0.5; <a name="l00049"></a>00049 gmat[ij] += val*pmat[kl]; <a name="l00050"></a>00050 gmat[kl] += val*pmat[ij]; <a name="l00051"></a>00051 <a name="l00052"></a>00052 gmato[ij] += val*pmato[kl]; <a name="l00053"></a>00053 gmato[kl] += val*pmato[ij]; <a name="l00054"></a>00054 } <a name="l00055"></a>00055 }; <a name="l00056"></a>00056 <a name="l00057"></a>00057 <span class="keyword">class </span>LocalHSOSEnergyContribution { <a name="l00058"></a>00058 <span class="keyword">private</span>: <a name="l00059"></a>00059 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmat; <a name="l00060"></a>00060 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmato; <a name="l00061"></a>00061 <a name="l00062"></a>00062 <span class="keyword">public</span>: <a name="l00063"></a>00063 <span class="keywordtype">double</span> ec; <a name="l00064"></a>00064 <span class="keywordtype">double</span> ex; <a name="l00065"></a>00065 <a name="l00066"></a>00066 <span class="keywordtype">void</span> set_bound(<span class="keywordtype">double</span>,<span class="keywordtype">double</span>) {}; <a name="l00067"></a>00067 <a name="l00068"></a>00068 LocalHSOSEnergyContribution(<span class="keywordtype">double</span> *p, <span class="keywordtype">double</span> *po) : pmat(p), pmato(po) { <a name="l00069"></a>00069 ec=ex=0; <a name="l00070"></a>00070 } <a name="l00071"></a>00071 <a name="l00072"></a>00072 ~LocalHSOSEnergyContribution() {} <a name="l00073"></a>00073 <a name="l00074"></a>00074 <span class="keyword">inline</span> <span class="keywordtype">void</span> cont1(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) { <a name="l00075"></a>00075 ec += val*pmat[ij]*pmat[kl]; <a name="l00076"></a>00076 } <a name="l00077"></a>00077 <a name="l00078"></a>00078 <span class="keyword">inline</span> <span class="keywordtype">void</span> cont2(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) { <a name="l00079"></a>00079 ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]); <a name="l00080"></a>00080 } <a name="l00081"></a>00081 <a name="l00082"></a>00082 <span class="keyword">inline</span> <span class="keywordtype">void</span> cont3(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) { <a name="l00083"></a>00083 ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]); <a name="l00084"></a>00084 } <a name="l00085"></a>00085 <a name="l00086"></a>00086 <span class="keyword">inline</span> <span class="keywordtype">void</span> cont4(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) { <a name="l00087"></a>00087 ec += val*pmat[ij]*pmat[kl]; <a name="l00088"></a>00088 ex -= 0.25*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]); <a name="l00089"></a>00089 } <a name="l00090"></a>00090 <a name="l00091"></a>00091 <span class="keyword">inline</span> <span class="keywordtype">void</span> cont5(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) { <a name="l00092"></a>00092 ec += val*pmat[ij]*pmat[kl]; <a name="l00093"></a>00093 ex -= 0.5*val*(pmat[ij]*pmat[kl] + pmato[ij]*pmato[kl]); <a name="l00094"></a>00094 } <a name="l00095"></a>00095 }; <a name="l00096"></a>00096 <span class="keyword">class </span>LocalHSOSGradContribution { <a name="l00097"></a>00097 <span class="keyword">private</span>: <a name="l00098"></a>00098 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmat; <a name="l00099"></a>00099 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmato; <a name="l00100"></a>00100 <a name="l00101"></a>00101 <span class="keyword">public</span>: <a name="l00102"></a>00102 LocalHSOSGradContribution(<span class="keywordtype">double</span> *p, <span class="keywordtype">double</span> *po) : pmat(p), pmato(po) {} <a name="l00103"></a>00103 ~LocalHSOSGradContribution() {} <a name="l00104"></a>00104 <a name="l00105"></a>00105 <span class="keyword">inline</span> <span class="keywordtype">double</span> cont1(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl) { <a name="l00106"></a>00106 <span class="keywordflow">return</span> pmat[ij]*pmat[kl] + <a name="l00107"></a>00107 0.5*(pmato[ij]*pmat[kl] + pmat[ij]*pmato[kl]) + <a name="l00108"></a>00108 0.25*pmato[ij]*pmato[kl]; <a name="l00109"></a>00109 } <a name="l00110"></a>00110 <a name="l00111"></a>00111 <span class="keyword">inline</span> <span class="keywordtype">double</span> cont2(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl) { <a name="l00112"></a>00112 <span class="keywordflow">return</span> pmat[ij]*pmat[kl] + <a name="l00113"></a>00113 0.5*(pmato[ij]*pmat[kl] + pmat[ij]*pmato[kl] + pmato[ij]*pmato[kl]); <a name="l00114"></a>00114 } <a name="l00115"></a>00115 }; </pre></div></div> <hr> <address> <small> Generated at Wed Oct 14 14:12:09 2009 for <a href="http://www.mpqc.org">MPQC</a> 2.3.1 using the documentation package <a href="http://www.doxygen.org">Doxygen</a> 1.5.9. </small> </address> </body> </html>