Sophie

Sophie

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<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 };
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