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<h1>ukstmpl.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>LocalUKSContribution {
<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> pmata;
<a name="l00009"></a>00009 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmatb;
<a name="l00010"></a>00010 <span class="keywordtype">double</span> a0;
<a name="l00011"></a>00011
<a name="l00012"></a>00012 <span class="keyword">public</span>:
<a name="l00013"></a>00013 LocalUKSContribution(<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="l00014"></a>00014 <span class="keywordtype">double</span> a) :
<a name="l00015"></a>00015 gmata(ga), gmatb(gb), pmata(pa), pmatb(pb), a0(a) {}
<a name="l00016"></a>00016 ~LocalUKSContribution() {}
<a name="l00017"></a>00017
<a name="l00018"></a>00018 <span class="keywordtype">void</span> set_bound(<span class="keywordtype">double</span>, <span class="keywordtype">double</span>) {}
<a name="l00019"></a>00019
<a name="l00020"></a>00020 <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="l00021"></a>00021 gmata[ij] += val*(pmata[kl]+pmatb[kl]);
<a name="l00022"></a>00022 gmata[kl] += val*(pmata[ij]+pmatb[ij]);
<a name="l00023"></a>00023
<a name="l00024"></a>00024 gmatb[ij] += val*(pmata[kl]+pmatb[kl]);
<a name="l00025"></a>00025 gmatb[kl] += val*(pmata[ij]+pmatb[ij]);
<a name="l00026"></a>00026 }
<a name="l00027"></a>00027
<a name="l00028"></a>00028 <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="l00029"></a>00029 val *= a0*0.5;
<a name="l00030"></a>00030 gmata[ij] -= val*pmata[kl];
<a name="l00031"></a>00031 gmata[kl] -= val*pmata[ij];
<a name="l00032"></a>00032
<a name="l00033"></a>00033 gmatb[ij] -= val*pmatb[kl];
<a name="l00034"></a>00034 gmatb[kl] -= val*pmatb[ij];
<a name="l00035"></a>00035 }
<a name="l00036"></a>00036
<a name="l00037"></a>00037 <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="l00038"></a>00038 val *= a0;
<a name="l00039"></a>00039 gmata[ij] -= val*pmata[kl];
<a name="l00040"></a>00040 gmata[kl] -= val*pmata[ij];
<a name="l00041"></a>00041
<a name="l00042"></a>00042 gmatb[ij] -= val*pmatb[kl];
<a name="l00043"></a>00043 gmatb[kl] -= val*pmatb[ij];
<a name="l00044"></a>00044 }
<a name="l00045"></a>00045
<a name="l00046"></a>00046 <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="l00047"></a>00047 cont1(ij,kl,val);
<a name="l00048"></a>00048 cont2(ij,kl,val);
<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> cont5(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">double</span> val) {
<a name="l00052"></a>00052 cont1(ij,kl,val);
<a name="l00053"></a>00053 cont3(ij,kl,val);
<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>LocalUKSEnergyContribution {
<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> pmata;
<a name="l00060"></a>00060 <span class="keywordtype">double</span> * <span class="keyword">const</span> pmatb;
<a name="l00061"></a>00061 <span class="keywordtype">double</span> a0;
<a name="l00062"></a>00062
<a name="l00063"></a>00063 <span class="keyword">public</span>:
<a name="l00064"></a>00064 <span class="keywordtype">double</span> ec;
<a name="l00065"></a>00065 <span class="keywordtype">double</span> ex;
<a name="l00066"></a>00066
<a name="l00067"></a>00067 LocalUKSEnergyContribution(<span class="keywordtype">double</span> *a, <span class="keywordtype">double</span> *b, <span class="keywordtype">double</span> an) :
<a name="l00068"></a>00068 pmata(a), pmatb(b), a0(an) {
<a name="l00069"></a>00069 ec=ex=0;
<a name="l00070"></a>00070 }
<a name="l00071"></a>00071
<a name="l00072"></a>00072 ~LocalUKSEnergyContribution() {}
<a name="l00073"></a>00073
<a name="l00074"></a>00074 <span class="keywordtype">void</span> set_bound(<span class="keywordtype">double</span>, <span class="keywordtype">double</span>) {}
<a name="l00075"></a>00075
<a name="l00076"></a>00076 <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="l00077"></a>00077 ec += val*(pmata[ij]+pmatb[ij])*(pmata[kl]+pmatb[kl]);
<a name="l00078"></a>00078 }
<a name="l00079"></a>00079
<a name="l00080"></a>00080 <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="l00081"></a>00081 ex -= a0*0.5*val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
<a name="l00082"></a>00082 }
<a name="l00083"></a>00083
<a name="l00084"></a>00084 <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="l00085"></a>00085 ex -= a0*val*(pmata[ij]*pmata[kl]+pmatb[ij]*pmatb[kl]);
<a name="l00086"></a>00086 }
<a name="l00087"></a>00087
<a name="l00088"></a>00088 <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="l00089"></a>00089 cont1(ij,kl,val);
<a name="l00090"></a>00090 cont2(ij,kl,val);
<a name="l00091"></a>00091 }
<a name="l00092"></a>00092
<a name="l00093"></a>00093 <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="l00094"></a>00094 cont1(ij,kl,val);
<a name="l00095"></a>00095 cont3(ij,kl,val);
<a name="l00096"></a>00096 }
<a name="l00097"></a>00097 };
<a name="l00098"></a>00098
<a name="l00099"></a>00099 }
</pre></div></div>
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<address>
<small>
Generated at Wed Oct 14 14:12:11 2009 for <a
href="http://www.mpqc.org">MPQC</a>
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distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
1382
