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<h1>clhftmpl.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001
<a name="l00002"></a>00002 <span class="preprocessor">#include <scconfig.h></span>
<a name="l00003"></a>00003 <span class="preprocessor">#include <util/misc/exenv.h></span>
<a name="l00004"></a>00004
<a name="l00005"></a>00005 <span class="preprocessor">#undef SCF_CHECK_BOUNDS</span>
<a name="l00006"></a>00006 <span class="preprocessor"></span>
<a name="l00007"></a>00007 <span class="preprocessor">#ifdef SCF_CHECK_BOUNDS</span>
<a name="l00008"></a>00008 <span class="preprocessor"></span><span class="preprocessor">#define CHECK(ival,pval,ij,kl,con) check(ival,pval,ij,kl,con)</span>
<a name="l00009"></a>00009 <span class="preprocessor"></span><span class="preprocessor">#else</span>
<a name="l00010"></a>00010 <span class="preprocessor"></span><span class="preprocessor">#define CHECK(ival,pval,ij,kl,con)</span>
<a name="l00011"></a>00011 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00012"></a>00012 <span class="preprocessor"></span>
<a name="l00013"></a>00013 <span class="keyword">namespace </span>sc {
<a name="l00014"></a>00014
<a name="l00015"></a>00015 <span class="keyword">class </span>LocalCLHFContribution {
<a name="l00016"></a>00016 <span class="keyword">private</span>:
<a name="l00017"></a>00017 <span class="keywordtype">double</span> * <span class="keyword">const</span> restrictxx gmat;
<a name="l00018"></a>00018 <span class="keywordtype">double</span> * <span class="keyword">const</span> restrictxx pmat;
<a name="l00019"></a>00019
<a name="l00020"></a>00020 <span class="keywordtype">double</span> ibound_;
<a name="l00021"></a>00021 <span class="keywordtype">double</span> pbound_;
<a name="l00022"></a>00022
<a name="l00023"></a>00023 <span class="keyword">public</span>:
<a name="l00024"></a>00024 LocalCLHFContribution(<span class="keywordtype">double</span> *g, <span class="keywordtype">double</span> *p) : gmat(g), pmat(p) {}
<a name="l00025"></a>00025 ~LocalCLHFContribution() {}
<a name="l00026"></a>00026
<a name="l00027"></a>00027 <span class="keywordtype">void</span> set_bound(<span class="keywordtype">double</span> i, <span class="keywordtype">double</span> p) { ibound_ = i; pbound_ = p; }
<a name="l00028"></a>00028 <span class="keywordtype">void</span> check(<span class="keywordtype">double</span> ival, <span class="keywordtype">double</span> pval, <span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keyword">const</span> <span class="keywordtype">char</span> *contrib)
<a name="l00029"></a>00029 {
<a name="l00030"></a>00030 <span class="keywordtype">int</span> bad = 0;
<a name="l00031"></a>00031 <span class="keywordflow">if</span> ( 1.000001 * ibound_ < (ival > 0 ? ival : -ival)) {
<a name="l00032"></a>00032 <a class="code" href="classsc_1_1ExEnv.html#c8f104a58f9d9e3bc6ca220be5bbf0ac" title="Return an ostream for error messages that writes from all nodes.">ExEnv::errn</a>() << <span class="stringliteral">"BAD INTEGRAL BOUND"</span> << std::endl;
<a name="l00033"></a>00033 <a class="code" href="classsc_1_1ExEnv.html#c8f104a58f9d9e3bc6ca220be5bbf0ac" title="Return an ostream for error messages that writes from all nodes.">ExEnv::errn</a>() << <span class="stringliteral">" bound = "</span> << ibound_ << std::endl;
<a name="l00034"></a>00034 <a class="code" href="classsc_1_1ExEnv.html#c8f104a58f9d9e3bc6ca220be5bbf0ac" title="Return an ostream for error messages that writes from all nodes.">ExEnv::errn</a>() << <span class="stringliteral">" value = "</span> << ival << std::endl;
<a name="l00035"></a>00035 bad = 1;
<a name="l00036"></a>00036 }
<a name="l00037"></a>00037 <span class="keywordflow">if</span> ( 1.000001 * pbound_ < (pval > 0 ? pval : -pval)) {
<a name="l00038"></a>00038 <a class="code" href="classsc_1_1ExEnv.html#c8f104a58f9d9e3bc6ca220be5bbf0ac" title="Return an ostream for error messages that writes from all nodes.">ExEnv::errn</a>() << <span class="stringliteral">"BAD DENSITY BOUND"</span> << std::endl;
<a name="l00039"></a>00039 <a class="code" href="classsc_1_1ExEnv.html#c8f104a58f9d9e3bc6ca220be5bbf0ac" title="Return an ostream for error messages that writes from all nodes.">ExEnv::errn</a>() << <span class="stringliteral">" bound = "</span> << pbound_ << std::endl;
<a name="l00040"></a>00040 <a class="code" href="classsc_1_1ExEnv.html#c8f104a58f9d9e3bc6ca220be5bbf0ac" title="Return an ostream for error messages that writes from all nodes.">ExEnv::errn</a>() << <span class="stringliteral">" value = "</span> << pval << std::endl;
<a name="l00041"></a>00041 bad = 1;
<a name="l00042"></a>00042 }
<a name="l00043"></a>00043 <span class="keywordflow">if</span> (bad) {
<a name="l00044"></a>00044 <a class="code" href="classsc_1_1ExEnv.html#c8f104a58f9d9e3bc6ca220be5bbf0ac" title="Return an ostream for error messages that writes from all nodes.">ExEnv::errn</a>() << <span class="stringliteral">" ij = "</span> << ij << std::endl;
<a name="l00045"></a>00045 <a class="code" href="classsc_1_1ExEnv.html#c8f104a58f9d9e3bc6ca220be5bbf0ac" title="Return an ostream for error messages that writes from all nodes.">ExEnv::errn</a>() << <span class="stringliteral">" kl = "</span> << kl << std::endl;
<a name="l00046"></a>00046 <a class="code" href="classsc_1_1ExEnv.html#c8f104a58f9d9e3bc6ca220be5bbf0ac" title="Return an ostream for error messages that writes from all nodes.">ExEnv::errn</a>() << <span class="stringliteral">" cont = "</span> << contrib << std::endl;
<a name="l00047"></a>00047 abort();
<a name="l00048"></a>00048 }
<a name="l00049"></a>00049 }
<a name="l00050"></a>00050
<a name="l00051"></a>00051 <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="l00052"></a>00052 gmat[ij] += val*pmat[kl]; CHECK(val,pmat[kl],ij,kl,<span class="stringliteral">"cont1a"</span>);
<a name="l00053"></a>00053 gmat[kl] += val*pmat[ij]; CHECK(val,pmat[ij],ij,kl,<span class="stringliteral">"cont1b"</span>);
<a name="l00054"></a>00054 }
<a name="l00055"></a>00055
<a name="l00056"></a>00056 <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="l00057"></a>00057 val *= -0.25;
<a name="l00058"></a>00058 gmat[ij] += val*pmat[kl]; CHECK(4*val,0.25*pmat[kl],ij,kl,<span class="stringliteral">"cont2a"</span>);
<a name="l00059"></a>00059 gmat[kl] += val*pmat[ij]; CHECK(4*val,0.25*pmat[ij],ij,kl,<span class="stringliteral">"cont2b"</span>);
<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> cont3(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) {
<a name="l00063"></a>00063 val *= -0.5;
<a name="l00064"></a>00064 gmat[ij] += val*pmat[kl]; CHECK(2*val,0.5*pmat[kl],ij,kl,<span class="stringliteral">"cont3a"</span>);
<a name="l00065"></a>00065 gmat[kl] += val*pmat[ij]; CHECK(2*val,0.5*pmat[ij],ij,kl,<span class="stringliteral">"cont3b"</span>);
<a name="l00066"></a>00066 }
<a name="l00067"></a>00067
<a name="l00068"></a>00068 <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="l00069"></a>00069 val *= 0.75;
<a name="l00070"></a>00070 gmat[ij] += val*pmat[kl]; CHECK(4./3.*val,0.75*pmat[kl],ij,kl,<span class="stringliteral">"cont4a"</span>);
<a name="l00071"></a>00071 gmat[kl] += val*pmat[ij]; CHECK(4./3.*val,0.75*pmat[ij],ij,kl,<span class="stringliteral">"cont4b"</span>);
<a name="l00072"></a>00072 }
<a name="l00073"></a>00073
<a name="l00074"></a>00074 <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="l00075"></a>00075 val *= 0.5;
<a name="l00076"></a>00076 gmat[ij] += val*pmat[kl]; CHECK(2*val,0.5*pmat[kl],ij,kl,<span class="stringliteral">"cont5a"</span>);
<a name="l00077"></a>00077 gmat[kl] += val*pmat[ij]; CHECK(2*val,0.5*pmat[ij],ij,kl,<span class="stringliteral">"cont5b"</span>);
<a name="l00078"></a>00078 }
<a name="l00079"></a>00079 };
<a name="l00080"></a>00080
<a name="l00081"></a>00081 <span class="keyword">class </span>LocalCLHFEnergyContribution {
<a name="l00082"></a>00082 <span class="keyword">private</span>:
<a name="l00083"></a>00083 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmat;
<a name="l00084"></a>00084
<a name="l00085"></a>00085 <span class="keyword">public</span>:
<a name="l00086"></a>00086 <span class="keywordtype">double</span> ec;
<a name="l00087"></a>00087 <span class="keywordtype">double</span> ex;
<a name="l00088"></a>00088
<a name="l00089"></a>00089 <span class="keywordtype">void</span> set_bound(<span class="keywordtype">double</span>,<span class="keywordtype">double</span>) {}
<a name="l00090"></a>00090
<a name="l00091"></a>00091 LocalCLHFEnergyContribution(<span class="keywordtype">double</span> *p) : pmat(p) {
<a name="l00092"></a>00092 ec=ex=0;
<a name="l00093"></a>00093 }
<a name="l00094"></a>00094 ~LocalCLHFEnergyContribution() {}
<a name="l00095"></a>00095
<a name="l00096"></a>00096 <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="l00097"></a>00097 ec += val*pmat[ij]*pmat[kl];
<a name="l00098"></a>00098 }
<a name="l00099"></a>00099
<a name="l00100"></a>00100 <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="l00101"></a>00101 ex -= 0.25*val*pmat[ij]*pmat[kl];
<a name="l00102"></a>00102 }
<a name="l00103"></a>00103
<a name="l00104"></a>00104 <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="l00105"></a>00105 ex -= 0.5*val*pmat[ij]*pmat[kl];
<a name="l00106"></a>00106 }
<a name="l00107"></a>00107
<a name="l00108"></a>00108 <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="l00109"></a>00109 ec += val*pmat[ij]*pmat[kl];
<a name="l00110"></a>00110 ex -= 0.25*val*pmat[ij]*pmat[kl];
<a name="l00111"></a>00111 }
<a name="l00112"></a>00112
<a name="l00113"></a>00113 <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="l00114"></a>00114 ec += val*pmat[ij]*pmat[kl];
<a name="l00115"></a>00115 ex -= 0.5*val*pmat[ij]*pmat[kl];
<a name="l00116"></a>00116 }
<a name="l00117"></a>00117 };
<a name="l00118"></a>00118
<a name="l00119"></a>00119 <span class="keyword">class </span>LocalCLHFGradContribution {
<a name="l00120"></a>00120 <span class="keyword">private</span>:
<a name="l00121"></a>00121 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmat;
<a name="l00122"></a>00122
<a name="l00123"></a>00123 <span class="keyword">public</span>:
<a name="l00124"></a>00124 LocalCLHFGradContribution(<span class="keywordtype">double</span> *p) : pmat(p) {}
<a name="l00125"></a>00125 ~LocalCLHFGradContribution() {}
<a name="l00126"></a>00126
<a name="l00127"></a>00127 <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="l00128"></a>00128 <span class="keywordflow">return</span> pmat[ij]*pmat[kl];
<a name="l00129"></a>00129 }
<a name="l00130"></a>00130
<a name="l00131"></a>00131 <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="l00132"></a>00132 <span class="keywordflow">return</span> pmat[ij]*pmat[kl];
<a name="l00133"></a>00133 }
<a name="l00134"></a>00134 };
<a name="l00135"></a>00135
<a name="l00136"></a>00136 }
</pre></div></div>
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distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
1019
