| 修订版 | 1bfd88b0a5000d4c913902c305e83a3163cafcba (tree) |
|---|---|
| 时间 | 2013-08-23 16:06:24 |
| 作者 | Katsuhiko Nishimra <ktns.87@gmai...> |
| Commiter | Katsuhiko Nishimra |
Utilize GEDIIS optimization method. #31854
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1486 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/Makefile (diff) src/Makefile_GNU (diff)
src/base/Enums.h (diff)
src/base/InputParser.cpp (diff) src/base/InputParser.h (diff) src/base/factories/OptimizerFactory.cpp (diff) test/Test_Of_MolDS.rb (diff) test/c2h6_pm3pddg_opt_gediis.in (diff)| @@ -37,9 +37,9 @@ EXENAME = MolDS.out | ||
| 37 | 37 | DEPFILE = obj/objfile.dep |
| 38 | 38 | LDFLAGS = |
| 39 | 39 | |
| 40 | -ALL_CPP_FILES = base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/RealSphericalHarmonicsIndex.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp | |
| 41 | -ALL_HEAD_FILES = base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiProcess.h mpi/AsyncCommunicator.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/MathUtilities.h base/EularAngle.h base/Parameters.h base/RealSphericalHarmonicsIndex.h base/atoms/Atom.h base/atoms/Hatom.h base/atoms/Liatom.h base/atoms/Catom.h base/atoms/Natom.h base/atoms/Oatom.h base/atoms/Satom.h base/factories/AtomFactory.h base/Molecule.h base/InputParser.h base/GTOExpansionSTO.h base/loggers/MOLogger.h base/loggers/DensityLogger.h base/loggers/HoleDensityLogger.h base/loggers/ParticleDensityLogger.h base/ElectronicStructure.h cndo/Cndo2.h cndo/ReducedOverlapAOsParameters.h indo/Indo.h zindo/ZindoS.h mndo/Mndo.h am1/Am1.h am1/Am1D.h pm3/Pm3.h pm3/Pm3D.h pm3/Pm3Pddg.h base/factories/ElectronicStructureFactory.h md/MD.h mc/MC.h rpmd/RPMD.h nasco/NASCO.h optimization/Optimizer.h optimization/ConjugateGradient.h optimization/SteepestDescent.h optimization/BFGS.h base/factories/OptimizerFactory.h base/MolDS.h | |
| 42 | -ALL_OBJ_FILES = obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/RealSphericalHarmonicsIndex.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o | |
| 40 | +ALL_CPP_FILES = base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/RealSphericalHarmonicsIndex.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp | |
| 41 | +ALL_HEAD_FILES = base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiProcess.h mpi/AsyncCommunicator.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/MathUtilities.h base/EularAngle.h base/Parameters.h base/RealSphericalHarmonicsIndex.h base/atoms/Atom.h base/atoms/Hatom.h base/atoms/Liatom.h base/atoms/Catom.h base/atoms/Natom.h base/atoms/Oatom.h base/atoms/Satom.h base/factories/AtomFactory.h base/Molecule.h base/InputParser.h base/GTOExpansionSTO.h base/loggers/MOLogger.h base/loggers/DensityLogger.h base/loggers/HoleDensityLogger.h base/loggers/ParticleDensityLogger.h base/ElectronicStructure.h cndo/Cndo2.h cndo/ReducedOverlapAOsParameters.h indo/Indo.h zindo/ZindoS.h mndo/Mndo.h am1/Am1.h am1/Am1D.h pm3/Pm3.h pm3/Pm3D.h pm3/Pm3Pddg.h base/factories/ElectronicStructureFactory.h md/MD.h mc/MC.h rpmd/RPMD.h nasco/NASCO.h optimization/Optimizer.h optimization/ConjugateGradient.h optimization/SteepestDescent.h optimization/BFGS.h optimization/GEDIIS.h base/factories/OptimizerFactory.h base/MolDS.h | |
| 42 | +ALL_OBJ_FILES = obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/RealSphericalHarmonicsIndex.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o | |
| 43 | 43 | |
| 44 | 44 | $(EXENAME): $(ALL_OBJ_FILES) |
| 45 | 45 | $(CC) -o $@ -Wl,-rpath=$(BOOST_LIB_DIR) -L$(BOOST_LIB_DIR) $(LDFLAGS) $(ALL_OBJ_FILES) $(LIBS) |
| @@ -34,9 +34,9 @@ EXENAME = MolDS.out | ||
| 34 | 34 | DEPFILE = obj/objfile.dep |
| 35 | 35 | LDFLAGS = |
| 36 | 36 | |
| 37 | -ALL_CPP_FILES = base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp | |
| 38 | -ALL_HEAD_FILES = base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiProcess.h mpi/AsyncCommunicator.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/MathUtilities.h base/EularAngle.h base/Parameters.h base/atoms/Atom.h base/atoms/Hatom.h base/atoms/Liatom.h base/atoms/Catom.h base/atoms/Natom.h base/atoms/Oatom.h base/atoms/Satom.h base/factories/AtomFactory.h base/Molecule.h base/InputParser.h base/GTOExpansionSTO.h base/RealSphericalHarmonicsIndex.h base/loggers/MOLogger.h base/loggers/DensityLogger.h base/loggers/HoleDensityLogger.h base/loggers/ParticleDensityLogger.h base/ElectronicStructure.h cndo/Cndo2.h cndo/ReducedOverlapAOsParameters.h indo/Indo.h zindo/ZindoS.h mndo/Mndo.h am1/Am1.h am1/Am1D.h pm3/Pm3.h pm3/Pm3D.h pm3/Pm3Pddg.h base/factories/ElectronicStructureFactory.h md/MD.h mc/MC.h rpmd/RPMD.h nasco/NASCO.h optimization/Optimizer.h optimization/ConjugateGradient.h optimization/SteepestDescent.h optimization/BFGS.h base/factories/OptimizerFactory.h base/MolDS.h | |
| 39 | -ALL_OBJ_FILES = obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o | |
| 37 | +ALL_CPP_FILES = base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp | |
| 38 | +ALL_HEAD_FILES = base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiProcess.h mpi/AsyncCommunicator.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/MathUtilities.h base/EularAngle.h base/Parameters.h base/atoms/Atom.h base/atoms/Hatom.h base/atoms/Liatom.h base/atoms/Catom.h base/atoms/Natom.h base/atoms/Oatom.h base/atoms/Satom.h base/factories/AtomFactory.h base/Molecule.h base/InputParser.h base/GTOExpansionSTO.h base/RealSphericalHarmonicsIndex.h base/loggers/MOLogger.h base/loggers/DensityLogger.h base/loggers/HoleDensityLogger.h base/loggers/ParticleDensityLogger.h base/ElectronicStructure.h cndo/Cndo2.h cndo/ReducedOverlapAOsParameters.h indo/Indo.h zindo/ZindoS.h mndo/Mndo.h am1/Am1.h am1/Am1D.h pm3/Pm3.h pm3/Pm3D.h pm3/Pm3Pddg.h base/factories/ElectronicStructureFactory.h md/MD.h mc/MC.h rpmd/RPMD.h nasco/NASCO.h optimization/Optimizer.h optimization/ConjugateGradient.h optimization/SteepestDescent.h optimization/BFGS.h optimization/GEDIIS.h base/factories/OptimizerFactory.h base/MolDS.h | |
| 39 | +ALL_OBJ_FILES = obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o | |
| 40 | 40 | |
| 41 | 41 | $(EXENAME): $(ALL_OBJ_FILES) |
| 42 | 42 | $(CC) -o $@ $(LDFLAGS) -Wl,-rpath=$(BOOST_LIB_DIR) -Wl,-rpath=$(OPENBLAS_LIB_DIR) $(LDFLAGS) $(ALL_OBJ_FILES) -L$(BOOST_LIB_DIR) -L$(OPENBLAS_LIB_DIR) $(LIBS) |
| @@ -56,6 +56,7 @@ RENUMSTR_BEGIN( OptimizationMethodType, OptimizationMethodTypeStr ) | ||
| 56 | 56 | RENUMSTR( ConjugateGradientMethod, "Conjugate gradient" ) |
| 57 | 57 | RENUMSTR( SteepestDescentMethod, "Steepest descent" ) |
| 58 | 58 | RENUMSTR( BFGSMethod, "BFGS" ) |
| 59 | + RENUMSTR( GEDIISMethod, "GEDIIS" ) | |
| 59 | 60 | RENUMSTR( OptimizationMethodType_end, "OptimizationMethodType_end" ) |
| 60 | 61 | RENUMSTR_END() |
| 61 | 62 |
| @@ -368,6 +368,7 @@ void InputParser::SetMessages(){ | ||
| 368 | 368 | this->stringOptimizationEnd = "optimization_end"; |
| 369 | 369 | this->stringOptimizationMethod = "method"; |
| 370 | 370 | this->stringOptimizationBFGS = "bfgs"; |
| 371 | + this->stringOptimizationGEDIIS = "gediis"; | |
| 371 | 372 | this->stringOptimizationConjugateGradient = "conjugate_gradient"; |
| 372 | 373 | this->stringOptimizationSteepestDescent = "steepest_descent"; |
| 373 | 374 | this->stringOptimizationTotalSteps = "total_steps"; |
| @@ -1020,6 +1021,9 @@ int InputParser::ParseConditionsOptimization(vector<string>* inputTerms, int par | ||
| 1020 | 1021 | else if((*inputTerms)[parseIndex+1].compare(this->stringOptimizationBFGS) == 0){ |
| 1021 | 1022 | Parameters::GetInstance()->SetMethodOptimization(BFGSMethod); |
| 1022 | 1023 | } |
| 1024 | + else if((*inputTerms)[parseIndex+1].compare(this->stringOptimizationGEDIIS) == 0){ | |
| 1025 | + Parameters::GetInstance()->SetMethodOptimization(GEDIISMethod); | |
| 1026 | + } | |
| 1023 | 1027 | else{ |
| 1024 | 1028 | } |
| 1025 | 1029 | parseIndex++; |
| @@ -1739,9 +1743,14 @@ void InputParser::OutputOptimizationConditions() const{ | ||
| 1739 | 1743 | break; |
| 1740 | 1744 | case BFGSMethod: |
| 1741 | 1745 | this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationInitialTrustRadius.c_str() |
| 1742 | - % Parameters::GetInstance()->GetInitialTrustRadiusOptimization()); | |
| 1746 | + % Parameters::GetInstance()->GetInitialTrustRadiusOptimization()); | |
| 1747 | + this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationMaxNormStep.c_str() | |
| 1748 | + % Parameters::GetInstance()->GetMaxNormStepOptimization()); | |
| 1749 | + case GEDIISMethod: | |
| 1750 | + this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationInitialTrustRadius.c_str() | |
| 1751 | + % Parameters::GetInstance()->GetInitialTrustRadiusOptimization()); | |
| 1743 | 1752 | this->OutputLog(boost::format("%s%lf\n") % this->messageOptimizationMaxNormStep.c_str() |
| 1744 | - % Parameters::GetInstance()->GetMaxNormStepOptimization()); | |
| 1753 | + % Parameters::GetInstance()->GetMaxNormStepOptimization()); | |
| 1745 | 1754 | default: |
| 1746 | 1755 | break; |
| 1747 | 1756 | } |
| @@ -282,6 +282,7 @@ private: | ||
| 282 | 282 | std::string stringOptimizationMethod; |
| 283 | 283 | std::string stringOptimizationBFGS; |
| 284 | 284 | std::string stringOptimizationConjugateGradient; |
| 285 | + std::string stringOptimizationGEDIIS; | |
| 285 | 286 | std::string stringOptimizationSteepestDescent; |
| 286 | 287 | std::string stringOptimizationTotalSteps; |
| 287 | 288 | std::string stringOptimizationElecState; |
| @@ -40,6 +40,7 @@ | ||
| 40 | 40 | #include"../../optimization/Optimizer.h" |
| 41 | 41 | #include"../../optimization/ConjugateGradient.h" |
| 42 | 42 | #include"../../optimization/BFGS.h" |
| 43 | +#include"../../optimization/GEDIIS.h" | |
| 43 | 44 | #include"../../optimization/SteepestDescent.h" |
| 44 | 45 | #include"OptimizerFactory.h" |
| 45 | 46 | using namespace std; |
| @@ -57,6 +58,9 @@ MolDS_optimization::Optimizer* OptimizerFactory::Create(OptimizationMethodType m | ||
| 57 | 58 | else if(methodType == BFGSMethod ){ |
| 58 | 59 | optimizer = new MolDS_optimization::BFGS(); |
| 59 | 60 | } |
| 61 | + else if(methodType == GEDIISMethod ){ | |
| 62 | + optimizer = new MolDS_optimization::GEDIIS(); | |
| 63 | + } | |
| 60 | 64 | else if(methodType == SteepestDescentMethod ){ |
| 61 | 65 | optimizer = new MolDS_optimization::SteepestDescent(); |
| 62 | 66 | } |
| @@ -1014,6 +1014,21 @@ mklNumThreads = "4" | ||
| 1014 | 1014 | ompNumThreads = "2" |
| 1015 | 1015 | tester.doesTestMpi(mklNumThreads,ompNumThreads) |
| 1016 | 1016 | |
| 1017 | +prefix = "c2h6_pm3pddg_opt_gediis" | |
| 1018 | +tester = Tester.new(prefix, <<"SECTION", <<"TITLE") | |
| 1019 | +------------------------------------------------ | |
| 1020 | +------ Test of PM3/PDDG/GEDIIS ---------------- | |
| 1021 | +------------------------------------------------ | |
| 1022 | +SECTION | |
| 1023 | +\t\t\t>>> C2H6 <<< | |
| 1024 | +TITLE | |
| 1025 | +mklNumThreads = "1" | |
| 1026 | +ompNumThreads = "1" | |
| 1027 | +tester.doesTestOmp(mklNumThreads,ompNumThreads) | |
| 1028 | +mklNumThreads = "2" | |
| 1029 | +ompNumThreads = "2" | |
| 1030 | +tester.doesTestOmp(mklNumThreads,ompNumThreads) | |
| 1031 | + | |
| 1017 | 1032 | prefix = "c2h6_pm3_MC" |
| 1018 | 1033 | tester = Tester.new(prefix, <<"SECTION", <<"TITLE") |
| 1019 | 1034 | --------------------------------------------------- |
| @@ -0,0 +1,34 @@ | ||
| 1 | +// example of the input file | |
| 2 | +THEORY | |
| 3 | +pm3/pddg | |
| 4 | +THEORY_END | |
| 5 | + | |
| 6 | +SCF | |
| 7 | + max_iter 50 | |
| 8 | + rms_density 0.000001 | |
| 9 | + damping_thresh 1.0 | |
| 10 | + damping_weight 0.0 | |
| 11 | + diis_num_error_vect 5 | |
| 12 | + diis_start_error 0.1 | |
| 13 | + diis_end_error 0.00000002 | |
| 14 | +SCF_END | |
| 15 | + | |
| 16 | +OPTIMIZATION | |
| 17 | + method gediis | |
| 18 | + total_steps 50 | |
| 19 | + electronic_state 0 | |
| 20 | + max_gradient 0.00045 | |
| 21 | + rms_gradient 0.00030 | |
| 22 | +OPTIMIZATION_END | |
| 23 | + | |
| 24 | +// methylene-3 | |
| 25 | +GEOMETRY | |
| 26 | +C -0.1000 0.1000 0.0000 | |
| 27 | +C 1.6938 0.0000 -0.1000 | |
| 28 | +H -0.381 1.1411 0.0000 | |
| 29 | +H -0.2681 -0.5205 -0.9016 | |
| 30 | +H -0.3681 -0.4725 0.8016 | |
| 31 | +H 1.9519 0.5200 -0.9007 | |
| 32 | +H 1.8519 0.5300 0.8007 | |
| 33 | +H 1.7519 -1.0401 -0.1000 | |
| 34 | +GEOMETRY_END |
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