<!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: tchftmpl.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>tchftmpl.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <a name="l00002"></a>00002 <span class="keyword">namespace </span>sc { <a name="l00003"></a>00003 <a name="l00004"></a>00004 <span class="keyword">class </span>LocalTCContribution { <a name="l00005"></a>00005 <span class="keyword">private</span>: <a name="l00006"></a>00006 <span class="keywordtype">double</span> * <span class="keyword">const</span> gmata; <a name="l00007"></a>00007 <span class="keywordtype">double</span> * <span class="keyword">const</span> gmatb; <a name="l00008"></a>00008 <span class="keywordtype">double</span> * <span class="keyword">const</span> kmata; <a name="l00009"></a>00009 <span class="keywordtype">double</span> * <span class="keyword">const</span> kmatb; <a name="l00010"></a>00010 <a name="l00011"></a>00011 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmata; <a name="l00012"></a>00012 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmatb; <a name="l00013"></a>00013 <span class="keywordtype">double</span> * <span class="keyword">const</span> opmata; <a name="l00014"></a>00014 <span class="keywordtype">double</span> * <span class="keyword">const</span> opmatb; <a name="l00015"></a>00015 <span class="keyword">public</span>: <a name="l00016"></a>00016 LocalTCContribution(<span class="keywordtype">double</span> *ga, <span class="keywordtype">double</span> *pa, <span class="keywordtype">double</span> *gb, <span class="keywordtype">double</span> *pb, <a name="l00017"></a>00017 <span class="keywordtype">double</span> *ka, <span class="keywordtype">double</span> *opa, <span class="keywordtype">double</span> *kb, <span class="keywordtype">double</span> *opb) : <a name="l00018"></a>00018 gmata(ga), gmatb(gb), kmata(ka), kmatb(kb), <a name="l00019"></a>00019 pmata(pa), pmatb(pb), opmata(opa), opmatb(opb) {} <a name="l00020"></a>00020 ~LocalTCContribution() {} <a name="l00021"></a>00021 <a name="l00022"></a>00022 <span class="keywordtype">void</span> set_bound(<span class="keywordtype">double</span>,<span class="keywordtype">double</span>) {} <a name="l00023"></a>00023 <a name="l00024"></a>00024 <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="l00025"></a>00025 gmata[ij] += val*pmata[kl]; <a name="l00026"></a>00026 gmata[kl] += val*pmata[ij]; <a name="l00027"></a>00027 <a name="l00028"></a>00028 gmatb[ij] += val*pmatb[kl]; <a name="l00029"></a>00029 gmatb[kl] += val*pmatb[ij]; <a name="l00030"></a>00030 } <a name="l00031"></a>00031 <a name="l00032"></a>00032 <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="l00033"></a>00033 val *= 0.25; <a name="l00034"></a>00034 gmata[ij] -= val*pmata[kl]; <a name="l00035"></a>00035 gmata[kl] -= val*pmata[ij]; <a name="l00036"></a>00036 <a name="l00037"></a>00037 gmatb[ij] -= val*pmatb[kl]; <a name="l00038"></a>00038 gmatb[kl] -= val*pmatb[ij]; <a name="l00039"></a>00039 <a name="l00040"></a>00040 kmata[ij] += val*opmata[kl]; <a name="l00041"></a>00041 kmata[kl] += val*opmata[ij]; <a name="l00042"></a>00042 <a name="l00043"></a>00043 kmatb[ij] += val*opmatb[kl]; <a name="l00044"></a>00044 kmatb[kl] += val*opmatb[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> cont3(<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 gmata[ij] -= val*pmata[kl]; <a name="l00050"></a>00050 gmata[kl] -= val*pmata[ij]; <a name="l00051"></a>00051 <a name="l00052"></a>00052 gmatb[ij] -= val*pmatb[kl]; <a name="l00053"></a>00053 gmatb[kl] -= val*pmatb[ij]; <a name="l00054"></a>00054 <a name="l00055"></a>00055 kmata[ij] += val*opmata[kl]; <a name="l00056"></a>00056 kmata[kl] += val*opmata[ij]; <a name="l00057"></a>00057 <a name="l00058"></a>00058 kmatb[ij] += val*opmatb[kl]; <a name="l00059"></a>00059 kmatb[kl] += val*opmatb[ij]; <a name="l00060"></a>00060 } <a name="l00061"></a>00061 <a name="l00062"></a>00062 <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="l00063"></a>00063 gmata[ij] += 0.75*val*pmata[kl]; <a name="l00064"></a>00064 gmata[kl] += 0.75*val*pmata[ij]; <a name="l00065"></a>00065 <a name="l00066"></a>00066 gmatb[ij] += 0.75*val*pmatb[kl]; <a name="l00067"></a>00067 gmatb[kl] += 0.75*val*pmatb[ij]; <a name="l00068"></a>00068 <a name="l00069"></a>00069 kmata[ij] += 0.25*val*opmata[kl]; <a name="l00070"></a>00070 kmata[kl] += 0.25*val*opmata[ij]; <a name="l00071"></a>00071 <a name="l00072"></a>00072 kmatb[ij] += 0.25*val*opmatb[kl]; <a name="l00073"></a>00073 kmatb[kl] += 0.25*val*opmatb[ij]; <a name="l00074"></a>00074 } <a name="l00075"></a>00075 <a name="l00076"></a>00076 <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="l00077"></a>00077 val *= 0.5; <a name="l00078"></a>00078 gmata[ij] += val*pmata[kl]; <a name="l00079"></a>00079 gmata[kl] += val*pmata[ij]; <a name="l00080"></a>00080 <a name="l00081"></a>00081 gmatb[ij] += val*pmatb[kl]; <a name="l00082"></a>00082 gmatb[kl] += val*pmatb[ij]; <a name="l00083"></a>00083 <a name="l00084"></a>00084 kmata[ij] += val*opmata[kl]; <a name="l00085"></a>00085 kmata[kl] += val*opmata[ij]; <a name="l00086"></a>00086 <a name="l00087"></a>00087 kmatb[ij] += val*opmatb[kl]; <a name="l00088"></a>00088 kmatb[kl] += val*opmatb[ij]; <a name="l00089"></a>00089 } <a name="l00090"></a>00090 }; <a name="l00091"></a>00091 <a name="l00092"></a>00092 <span class="keyword">class </span>LocalTCEnergyContribution { <a name="l00093"></a>00093 <span class="keyword">private</span>: <a name="l00094"></a>00094 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmata; <a name="l00095"></a>00095 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmatb; <a name="l00096"></a>00096 <span class="keywordtype">double</span> * <span class="keyword">const</span> opmata; <a name="l00097"></a>00097 <span class="keywordtype">double</span> * <span class="keyword">const</span> opmatb; <a name="l00098"></a>00098 <a name="l00099"></a>00099 <span class="keyword">public</span>: <a name="l00100"></a>00100 <span class="keywordtype">double</span> eca; <a name="l00101"></a>00101 <span class="keywordtype">double</span> exa; <a name="l00102"></a>00102 <span class="keywordtype">double</span> ecb; <a name="l00103"></a>00103 <span class="keywordtype">double</span> exb; <a name="l00104"></a>00104 <span class="keywordtype">double</span> ecab; <a name="l00105"></a>00105 <span class="keywordtype">double</span> exab; <a name="l00106"></a>00106 <a name="l00107"></a>00107 LocalTCEnergyContribution(<span class="keywordtype">double</span> *pa, <span class="keywordtype">double</span> *pb, <span class="keywordtype">double</span> *opa, <span class="keywordtype">double</span> *opb) : <a name="l00108"></a>00108 pmata(pa), pmatb(pb), opmata(opa), opmatb(opb) { <a name="l00109"></a>00109 exa=eca=0; <a name="l00110"></a>00110 exb=ecb=0; <a name="l00111"></a>00111 exab=ecab=0; <a name="l00112"></a>00112 } <a name="l00113"></a>00113 ~LocalTCEnergyContribution() {} <a name="l00114"></a>00114 <a name="l00115"></a>00115 <span class="keywordtype">void</span> set_bound(<span class="keywordtype">double</span>,<span class="keywordtype">double</span>) {}; <a name="l00116"></a>00116 <a name="l00117"></a>00117 <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="l00118"></a>00118 eca += val*pmata[ij]*pmata[kl]; <a name="l00119"></a>00119 ecb += val*pmatb[ij]*pmatb[kl]; <a name="l00120"></a>00120 ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]); <a name="l00121"></a>00121 } <a name="l00122"></a>00122 <a name="l00123"></a>00123 <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="l00124"></a>00124 exa -= 0.25*val*pmata[ij]*pmata[kl]; <a name="l00125"></a>00125 exb -= 0.25*val*pmatb[ij]*pmatb[kl]; <a name="l00126"></a>00126 exab -= 0.25*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]); <a name="l00127"></a>00127 } <a name="l00128"></a>00128 <a name="l00129"></a>00129 <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="l00130"></a>00130 exa -= 0.5*val*pmata[ij]*pmata[kl]; <a name="l00131"></a>00131 exb -= 0.5*val*pmatb[ij]*pmatb[kl]; <a name="l00132"></a>00132 exab -= 0.5*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]); <a name="l00133"></a>00133 } <a name="l00134"></a>00134 <a name="l00135"></a>00135 <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="l00136"></a>00136 eca += val*pmata[ij]*pmata[kl]; <a name="l00137"></a>00137 ecb += val*pmatb[ij]*pmatb[kl]; <a name="l00138"></a>00138 ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]); <a name="l00139"></a>00139 <a name="l00140"></a>00140 exa -= 0.25*val*pmata[ij]*pmata[kl]; <a name="l00141"></a>00141 exb -= 0.25*val*pmatb[ij]*pmatb[kl]; <a name="l00142"></a>00142 exab -= 0.25*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]); <a name="l00143"></a>00143 } <a name="l00144"></a>00144 <a name="l00145"></a>00145 <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="l00146"></a>00146 eca += val*pmata[ij]*pmata[kl]; <a name="l00147"></a>00147 ecb += val*pmatb[ij]*pmatb[kl]; <a name="l00148"></a>00148 ecab += val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]); <a name="l00149"></a>00149 <a name="l00150"></a>00150 exa -= 0.5*val*pmata[ij]*pmata[kl]; <a name="l00151"></a>00151 exb -= 0.5*val*pmatb[ij]*pmatb[kl]; <a name="l00152"></a>00152 exab -= 0.5*val*(pmata[ij]*pmatb[kl]-pmatb[ij]*pmata[kl]); <a name="l00153"></a>00153 } <a name="l00154"></a>00154 }; <a name="l00155"></a>00155 <a name="l00156"></a>00156 <span class="keyword">class </span>LocalTCGradContribution { <a name="l00157"></a>00157 <span class="keyword">private</span>: <a name="l00158"></a>00158 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmat; <a name="l00159"></a>00159 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmata; <a name="l00160"></a>00160 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmatb; <a name="l00161"></a>00161 <span class="keywordtype">double</span> c1sq; <a name="l00162"></a>00162 <span class="keywordtype">double</span> c2sq; <a name="l00163"></a>00163 <span class="keywordtype">double</span> c1c2; <a name="l00164"></a>00164 <a name="l00165"></a>00165 <span class="keyword">public</span>: <a name="l00166"></a>00166 LocalTCGradContribution(<span class="keywordtype">double</span> *p, <span class="keywordtype">double</span> *pa, <span class="keywordtype">double</span> *pb, <a name="l00167"></a>00167 <span class="keywordtype">double</span> c1, <span class="keywordtype">double</span> c2) : <a name="l00168"></a>00168 pmat(p), pmata(pa), pmatb(pb) <a name="l00169"></a>00169 { <a name="l00170"></a>00170 c1sq = c1*c1; <a name="l00171"></a>00171 c2sq = c2*c2; <a name="l00172"></a>00172 c1c2 = c1*c2; <a name="l00173"></a>00173 } <a name="l00174"></a>00174 ~LocalTCGradContribution() {} <a name="l00175"></a>00175 <a name="l00176"></a>00176 <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="l00177"></a>00177 <span class="keywordflow">return</span> pmat[ij]*pmat[kl] + <a name="l00178"></a>00178 c1sq*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl]) + <a name="l00179"></a>00179 c2sq*(pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl]) + <a name="l00180"></a>00180 0.5*c1sq*pmata[ij]*pmata[kl] + <a name="l00181"></a>00181 0.5*c2sq*pmatb[ij]*pmatb[kl]; <a name="l00182"></a>00182 } <a name="l00183"></a>00183 <a name="l00184"></a>00184 <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="l00185"></a>00185 <span class="keywordflow">return</span> pmat[ij]*pmat[kl] + <a name="l00186"></a>00186 c1sq*(pmata[ij]*pmat[kl] + pmat[ij]*pmata[kl]) + <a name="l00187"></a>00187 c2sq*(pmatb[ij]*pmat[kl] + pmat[ij]*pmatb[kl]) - <a name="l00188"></a>00188 c1c2*(pmata[ij]*pmatb[kl] + pmatb[ij]*pmata[kl]); <a name="l00189"></a>00189 } <a name="l00190"></a>00190 }; <a name="l00191"></a>00191 <a name="l00192"></a>00192 } </pre></div></div> <hr> <address> <small> Generated at Wed Oct 14 14:12:11 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>