| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
+ |
* [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |
| 42 |
|
*/ |
| 43 |
|
|
| 44 |
|
#ifdef IS_MPI |
| 116 |
|
" | [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |\n"<< |
| 117 |
|
" | [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |\n"<< |
| 118 |
|
" | [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |\n"<< |
| 119 |
< |
" | [6] Kuang & Gezelter, Mol. Phys., in press (2012). |\n"<< |
| 119 |
> |
" | [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |\n"<< |
| 120 |
|
" +--------------------------------------------------------------------------+\n"<< |
| 121 |
|
"\n"; |
| 122 |
|
|
| 140 |
|
SimInfo* info = creator.createSim(argv[1]); |
| 141 |
|
|
| 142 |
|
Globals* simParams = info->getSimParams(); |
| 143 |
+ |
MinimizerParameters* miniPars = simParams->getMinimizerParameters(); |
| 144 |
|
|
| 145 |
< |
if (simParams->haveMinimizer() && simParams->haveEnsemble()) { |
| 146 |
< |
sprintf(painCave.errMsg, "Minimizer keyword and Ensemble keyword can not exist together\n"); |
| 145 |
> |
if (miniPars->haveUseMinimizer() && simParams->haveEnsemble()) { |
| 146 |
> |
sprintf(painCave.errMsg, "Ensemble keyword can not co-exist with useMinimizer = \"true\" in the minimizer block\n"); |
| 147 |
|
painCave.isFatal = 1; |
| 148 |
|
simError(); |
| 149 |
|
} |
| 148 |
– |
|
| 150 |
|
|
| 151 |
< |
if (simParams->haveMinimizer()) { |
| 151 |
> |
if (miniPars->haveUseMinimizer()) { |
| 152 |
|
//create minimizer |
| 153 |
< |
OptimizationMethod* myMinimizer =OptimizationFactory::getInstance()->createOptimization(toUpperCopy(simParams->getMinimizer()), info); |
| 153 |
> |
OptimizationMethod* myMinimizer =OptimizationFactory::getInstance()->createOptimization(toUpperCopy(miniPars->getMethod()), info); |
| 154 |
|
|
| 155 |
|
if (myMinimizer == NULL) { |
| 156 |
|
sprintf(painCave.errMsg, "Optimization Factory can not create %s OptimizationMethod\n", |
| 157 |
< |
simParams->getMinimizer().c_str()); |
| 157 |
> |
miniPars->getMethod().c_str()); |
| 158 |
|
painCave.isFatal = 1; |
| 159 |
|
simError(); |
| 160 |
|
} |
| 166 |
|
DumpStatusFunction dsf(info); |
| 167 |
|
DynamicVector<RealType> initCoords = potObjf.setInitialCoords(); |
| 168 |
|
Problem problem(potObjf, *(new NoConstraint()), dsf, initCoords); |
| 168 |
– |
EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5); |
| 169 |
|
|
| 170 |
+ |
|
| 171 |
+ |
int maxIter = miniPars->getMaxIterations(); |
| 172 |
+ |
int mssIter = miniPars->getMaxStationaryStateIterations(); |
| 173 |
+ |
RealType rEps = miniPars->getRootEpsilon(); |
| 174 |
+ |
RealType fEps = miniPars->getFunctionEpsilon(); |
| 175 |
+ |
RealType gnEps = miniPars->getGradientNormEpsilon(); |
| 176 |
+ |
|
| 177 |
+ |
EndCriteria endCriteria(maxIter, mssIter, rEps, fEps, gnEps); |
| 178 |
+ |
|
| 179 |
|
myMinimizer->minimize(problem, endCriteria); |
| 180 |
|
|
| 181 |
|
delete myMinimizer; |
