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Commit MetaInfo

修訂926a37beba4a2479e125d92453fc3c367ef12802 (tree)
時間2014-01-08 10:37:12
作者Mikiya Fujii <mikiya.fujii@gmai...>
CommiterMikiya Fujii

Log Message

Zn is added to MNDO, AM1, and PM3. However, dipole moment can not be calculated yet. #32866

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1620 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

差異

--- a/src/Makefile
+++ b/src/Makefile
@@ -38,9 +38,9 @@ DEPFILE = obj/objfile.dep
3838 LDFLAGS = -Wl,-rpath=$(BOOST_LIB_DIR)
3939 THIS_MAKEFILE := $(word $(words $(MAKEFILE_LIST)),$(MAKEFILE_LIST))
4040
41-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/atoms/ghost/Ghost.cpp base/atoms/ghost/GhostHatom.cpp base/atoms/ghost/GhostLiatom.cpp base/atoms/ghost/GhostCatom.cpp base/atoms/ghost/GhostNatom.cpp base/atoms/ghost/GhostOatom.cpp base/atoms/ghost/GhostSatom.cpp base/atoms/mm/EnvironmentalPointCharge.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
42-ALL_HEAD_FILES = config.h base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiInt.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/atoms/ghost/Ghost.h base/atoms/ghost/GhostHatom.h base/atoms/ghost/GhostLiatom.h base/atoms/ghost/GhostCatom.h base/atoms/ghost/GhostNatom.h base/atoms/ghost/GhostOatom.h base/atoms/ghost/GhostSatom.h base/atoms/mm/EnvironmentalPointCharge.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
43-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/Ghost.o obj/GhostHatom.o obj/GhostLiatom.o obj/GhostCatom.o obj/GhostNatom.o obj/GhostOatom.o obj/GhostSatom.o obj/EnvironmentalPointCharge.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
41+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/atoms/Znatom.cpp base/atoms/ghost/Ghost.cpp base/atoms/ghost/GhostHatom.cpp base/atoms/ghost/GhostLiatom.cpp base/atoms/ghost/GhostCatom.cpp base/atoms/ghost/GhostNatom.cpp base/atoms/ghost/GhostOatom.cpp base/atoms/ghost/GhostSatom.cpp base/atoms/ghost/GhostZnatom.cpp base/atoms/mm/EnvironmentalPointCharge.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
42+ALL_HEAD_FILES = config.h base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiInt.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/atoms/Znatom.h base/atoms/ghost/Ghost.h base/atoms/ghost/GhostHatom.h base/atoms/ghost/GhostLiatom.h base/atoms/ghost/GhostCatom.h base/atoms/ghost/GhostNatom.h base/atoms/ghost/GhostOatom.h base/atoms/ghost/GhostSatom.h base/atoms/ghost/GhostZnatom.h base/atoms/mm/EnvironmentalPointCharge.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
43+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/Znatom.o obj/Ghost.o obj/GhostHatom.o obj/GhostLiatom.o obj/GhostCatom.o obj/GhostNatom.o obj/GhostOatom.o obj/GhostSatom.o obj/GhostZnatom.o obj/EnvironmentalPointCharge.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
4444
4545 $(EXENAME): $(DEPFILE) $(ALL_OBJ_FILES)
4646 $(CC) -o $@ $(LDFLAGS) -L$(BOOST_LIB_DIR) $(ALL_OBJ_FILES) $(LIBS)
--- a/src/Makefile_GNU
+++ b/src/Makefile_GNU
@@ -35,9 +35,9 @@ DEPFILE = obj/objfile.dep
3535 LDFLAGS = -Wl,-rpath=$(BOOST_LIB_DIR) -Wl,-rpath=$(OPENBLAS_LIB_DIR)
3636 THIS_MAKEFILE := $(word $(words $(MAKEFILE_LIST)),$(MAKEFILE_LIST))
3737
38-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/atoms/ghost/Ghost.cpp base/atoms/ghost/GhostHatom.cpp base/atoms/ghost/GhostLiatom.cpp base/atoms/ghost/GhostCatom.cpp base/atoms/ghost/GhostNatom.cpp base/atoms/ghost/GhostOatom.cpp base/atoms/ghost/GhostSatom.cpp base/atoms/mm/EnvironmentalPointCharge.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
39-ALL_HEAD_FILES = config.h base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiInt.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/atoms/ghost/Ghost.h base/atoms/ghost/GhostHatom.h base/atoms/ghost/GhostLiatom.h base/atoms/ghost/GhostCatom.h base/atoms/ghost/GhostNatom.h base/atoms/ghost/GhostOatom.h base/atoms/ghost/GhostSatom.h base/atoms/mm/EnvironmentalPointCharge.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
40-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/Ghost.o obj/GhostHatom.o obj/GhostLiatom.o obj/GhostCatom.o obj/GhostNatom.o obj/GhostOatom.o obj/GhostSatom.o obj/EnvironmentalPointCharge.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
38+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/atoms/ghost/Ghost.cpp base/atoms/ghost/GhostHatom.cpp base/atoms/ghost/GhostLiatom.cpp base/atoms/ghost/GhostCatom.cpp base/atoms/ghost/GhostNatom.cpp base/atoms/ghost/GhostOatom.cpp base/atoms/ghost/GhostSatom.cpp base/atoms/ghost/GhostZnatom.cpp base/atoms/mm/EnvironmentalPointCharge.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
39+ALL_HEAD_FILES = config.h base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiInt.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/atoms/ghost/Ghost.h base/atoms/ghost/GhostHatom.h base/atoms/ghost/GhostLiatom.h base/atoms/ghost/GhostCatom.h base/atoms/ghost/GhostNatom.h base/atoms/ghost/GhostOatom.h base/atoms/ghost/GhostSatom.h base/atoms/ghost/GhostZnatom.h base/atoms/mm/EnvironmentalPointCharge.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
40+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/Ghost.o obj/GhostHatom.o obj/GhostLiatom.o obj/GhostCatom.o obj/GhostNatom.o obj/GhostOatom.o obj/GhostSatom.o obj/GhostZnatom.o obj/EnvironmentalPointCharge.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
4141
4242 $(EXENAME): $(DEPFILE) $(ALL_OBJ_FILES)
4343 $(CC) -o $@ $(LDFLAGS) $(ALL_OBJ_FILES) -L$(BOOST_LIB_DIR) -L$(OPENBLAS_LIB_DIR) $(LIBS)
--- a/src/am1/Am1.cpp
+++ b/src/am1/Am1.cpp
@@ -133,6 +133,7 @@ void Am1::SetEnableAtomTypes(){
133133 this->enableAtomTypes.push_back(N);
134134 this->enableAtomTypes.push_back(O);
135135 this->enableAtomTypes.push_back(S);
136+ this->enableAtomTypes.push_back(Zn);
136137 }
137138
138139 double Am1::GetDiatomCoreRepulsionEnergy(const Atom& atomA, const Atom& atomB) const{
--- a/src/base/Enums.h
+++ b/src/base/Enums.h
@@ -76,6 +76,7 @@ RENUMSTR_BEGIN( ShellType, ShellTypeStr )
7676 RENUMSTR( kShell, "k-shell" )
7777 RENUMSTR( lShell, "l-shell" )
7878 RENUMSTR( mShell, "m-shell" )
79+ RENUMSTR( nShell, "n-shell" )
7980 RENUMSTR( ShellType_end, "ShellType_end" )
8081 RENUMSTR_END()
8182
@@ -125,6 +126,7 @@ RENUMSTR_BEGIN( AtomType, AtomTypeStr )
125126 RENUMSTR( S, "S" )
126127 RENUMSTR( Cl, "Cl" )
127128 RENUMSTR( Ar, "Ar" )
129+ RENUMSTR( Zn, "Zn" )
128130 RENUMSTR( ghostH, "ghost-H" )
129131 RENUMSTR( ghostHe, "ghost-He" )
130132 RENUMSTR( ghostLi, "ghost-Li" )
@@ -143,6 +145,7 @@ RENUMSTR_BEGIN( AtomType, AtomTypeStr )
143145 RENUMSTR( ghostS, "ghost-S" )
144146 RENUMSTR( ghostCl, "ghost-Cl" )
145147 RENUMSTR( ghostAr, "ghost-Ar" )
148+ RENUMSTR( ghostZn, "ghost-Zn" )
146149 RENUMSTR( EPC, "Environmental Point Charge" )
147150 RENUMSTR( AtomType_end, "AtomType_end" )
148151 RENUMSTR_END()
--- a/src/base/InputParser.cpp
+++ b/src/base/InputParser.cpp
@@ -485,6 +485,9 @@ int InputParser::ParseMolecularConfiguration(Molecule* molecule, vector<string>*
485485 else if((*inputTerms)[parseIndex] == "s"){
486486 atomType = S;
487487 }
488+ else if((*inputTerms)[parseIndex] == "zn"){
489+ atomType = Zn;
490+ }
488491 int index = molecule->GetRealAtomVect().size() + molecule->GetGhostAtomVect().size();
489492 Atom* atom = AtomFactory::Create(atomType, index, x, y, z);
490493 molecule->AddRealAtom(atom);
@@ -518,6 +521,9 @@ int InputParser::ParseGhostsConfiguration(Molecule* molecule, vector<string>* in
518521 else if((*inputTerms)[parseIndex] == "s"){
519522 atomType = ghostS;
520523 }
524+ else if((*inputTerms)[parseIndex] == "zn"){
525+ atomType = ghostZn;
526+ }
521527 int index = molecule->GetRealAtomVect().size() + molecule->GetGhostAtomVect().size();
522528 Atom* atom = AtomFactory::Create(atomType, index, x, y, z);
523529 molecule->AddGhostAtom(atom);
--- a/src/base/atoms/Atom.cpp
+++ b/src/base/atoms/Atom.cpp
@@ -339,6 +339,7 @@ double Atom::GetBondingParameter(TheoryType theory, OrbitalType orbital) const{
339339
340340 }
341341
342+// Table 1.4 in J.A. Pople book
342343 int Atom::GetEffectivePrincipalQuantumNumber(ShellType shellType) const{
343344 if(shellType == kShell){
344345 return 1.0;
@@ -349,6 +350,9 @@ int Atom::GetEffectivePrincipalQuantumNumber(ShellType shellType) const{
349350 else if(shellType == mShell){
350351 return 3.0;
351352 }
353+ else if(shellType == nShell){
354+ return 3.7;
355+ }
352356 else{
353357 stringstream ss;
354358 ss << this->errorMessageEffectivPrincipalQuantumNumber;
@@ -389,6 +393,13 @@ double Atom::GetOrbitalExponent(ShellType shellType,
389393 return this->effectiveNuclearChargeMd
390394 /this->GetEffectivePrincipalQuantumNumber(shellType);
391395 }
396+ else if(shellType == nShell && (orbitalType == s ||
397+ orbitalType == px ||
398+ orbitalType == py ||
399+ orbitalType == pz )){
400+ return this->effectiveNuclearChargeNsp
401+ /this->GetEffectivePrincipalQuantumNumber(shellType);
402+ }
392403 else{
393404 stringstream ss;
394405 ss << this->errorMessageOrbitalExponent;
--- a/src/base/atoms/Atom.h
+++ b/src/base/atoms/Atom.h
@@ -127,6 +127,7 @@ protected:
127127 double effectiveNuclearChargeL; // Table 1.5 in J. A. Pople book or table 1 in [HKLWNZ_1982]
128128 double effectiveNuclearChargeMsp; // Table 1.5 in J. A. Pople book
129129 double effectiveNuclearChargeMd; // Table 1.5 in J. A. Pople book
130+ double effectiveNuclearChargeNsp; // Table 1.5 in J. A. Pople book
130131 double indoF2; // Table 3.6 in J. A. Pople book
131132 double indoG1; // Table 3.6 in J. A. Pople book
132133 double indoF0CoefficientS; // (3.93-3.99) in J. A. Pople book
--- /dev/null
+++ b/src/base/atoms/Znatom.cpp
@@ -0,0 +1,239 @@
1+//************************************************************************//
2+// Copyright (C) 2011-2014 Mikiya Fujii //
3+// //
4+// This file is part of MolDS. //
5+// //
6+// MolDS is free software: you can redistribute it and/or modify //
7+// it under the terms of the GNU General Public License as published by //
8+// the Free Software Foundation, either version 3 of the License, or //
9+// (at your option) any later version. //
10+// //
11+// MolDS is distributed in the hope that it will be useful, //
12+// but WITHOUT ANY WARRANTY; without even the implied warranty of //
13+// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
14+// GNU General Public License for more details. //
15+// //
16+// You should have received a copy of the GNU General Public License //
17+// along with MolDS. If not, see <http://www.gnu.org/licenses/>. //
18+//************************************************************************//
19+#include<stdio.h>
20+#include<stdlib.h>
21+#include<iostream>
22+#include<sstream>
23+#include<math.h>
24+#include<vector>
25+#include<boost/format.hpp>
26+#include"../Enums.h"
27+#include"../Uncopyable.h"
28+#include"../PrintController.h"
29+#include"../MolDSException.h"
30+#include"../MallocerFreer.h"
31+#include"../../mpi/MpiInt.h"
32+#include"../../mpi/MpiProcess.h"
33+#include"../EularAngle.h"
34+#include"../Parameters.h"
35+#include"../RealSphericalHarmonicsIndex.h"
36+#include"Atom.h"
37+#include"Znatom.h"
38+using namespace std;
39+using namespace MolDS_base;
40+namespace MolDS_base_atoms{
41+Znatom::Znatom(int index) : Atom(index){
42+ this->SetAtomicParameters();
43+}
44+
45+Znatom::~Znatom(){}
46+
47+void Znatom::SetAtomicParameters(){
48+ this->atomType = Zn;
49+ this->atomicMass = 65.38*Parameters::GetInstance()->GetGMolin2AU();
50+ this->coreCharge = 2.0;
51+ this->numberValenceElectrons = 2;
52+ if(Parameters::GetInstance()->GetCurrentTheory() == ZINDOS){
53+ this->coreCharge = 12.0; // spd set for ZINDO/S
54+ this->numberValenceElectrons = 12; // spd set for ZINDO/S
55+ }
56+ this->valenceShellType = nShell;
57+ this->valence.push_back(s);
58+ this->valence.push_back(py);
59+ this->valence.push_back(pz);
60+ this->valence.push_back(px);
61+ if(Parameters::GetInstance()->GetCurrentTheory() == ZINDOS){
62+ this->valence.push_back(dxy);
63+ this->valence.push_back(dyz);
64+ this->valence.push_back(dzz);
65+ this->valence.push_back(dzx);
66+ this->valence.push_back(dxxyy);
67+ }
68+ for(int i=0; i<this->valence.size();i++){
69+ this->realSphericalHarmonicsIndeces.push_back(new RealSphericalHarmonicsIndex(this->valence[i]));
70+ }
71+ /*
72+ this->vdWCoefficient = 1.65*Parameters::GetInstance()->GetJ2AU()
73+ *pow(Parameters::GetInstance()->GetNm2AU(),6.0)
74+ /Parameters::GetInstance()->GetAvogadro();
75+ this->vdWRadii = 1.610*Parameters::GetInstance()->GetAngstrom2AU();
76+ this->bondingParameter = -21.0*Parameters::GetInstance()->GetEV2AU();
77+ this->imuAmuS = 14.051*Parameters::GetInstance()->GetEV2AU();
78+ this->imuAmuP = 5.572*Parameters::GetInstance()->GetEV2AU();
79+ this->imuAmuD = 0.0;
80+ */
81+ this->effectiveNuclearChargeK = 29.70;
82+ this->effectiveNuclearChargeL = 25.85;
83+ this->effectiveNuclearChargeMsp = 18.75;
84+ this->effectiveNuclearChargeMd = 8.85;
85+ this->effectiveNuclearChargeNsp = 4.35;
86+ /*
87+ this->indoG1 = 0.267708;
88+ this->indoF2 = 0.17372;
89+ this->indoF0CoefficientS = (this->coreCharge - 0.5);
90+ this->indoF0CoefficientP = (this->coreCharge - 0.5);
91+ this->indoG1CoefficientS = -1.0*(this->coreCharge - 1.5)/6.0;
92+ this->indoG1CoefficientP = -1.0/3.0;
93+ this->indoF2CoefficientS = 0.0;
94+ this->indoF2CoefficientP = -2.0*(this->coreCharge - 2.5)/25.0;
95+ */
96+ this->zindoBondingParameterS = -10.0*Parameters::GetInstance()->GetEV2AU(); // orca 3.1
97+ this->zindoBondingParameterD = -34.0*Parameters::GetInstance()->GetEV2AU(); // orca 3.1
98+ this->zindoF0ss = 7.98 * Parameters::GetInstance()->GetEV2AU(); // ZHKW_1980
99+ this->zindoF0sd = 9.39 * Parameters::GetInstance()->GetEV2AU(); // ZHKW_1980
100+ this->zindoF0dd = 14.55 * Parameters::GetInstance()->GetEV2AU(); // ZHKW_1980
101+ this->zindoG1sp = 20400 * Parameters::GetInstance()->GetKayser2AU(); // BZ_1979
102+ this->zindoF2pp = 9500 * Parameters::GetInstance()->GetKayser2AU(); // BZ_1979
103+ this->zindoG2sd = 0.6199 * Parameters::GetInstance()->GetEV2AU(); // orca 3.1
104+ this->zindoG1pd = 0.8679 * Parameters::GetInstance()->GetEV2AU(); // orca 3.1
105+ this->zindoF2pd = 1.4878 * Parameters::GetInstance()->GetEV2AU(); // orca 3.1
106+ this->zindoG3pd = 0.9919 * Parameters::GetInstance()->GetEV2AU(); // orca 3.1
107+ this->zindoF2dd =11.4063 * Parameters::GetInstance()->GetEV2AU(); // orca 3.1
108+ this->zindoF4dd = 7.6249 * Parameters::GetInstance()->GetEV2AU(); // orca 3.1
109+ this->zindoL = 2;
110+ this->zindoM = 0;
111+ this->zindoN = 10;
112+ this->zindoIonPotS = 3.54 * Parameters::GetInstance()->GetEV2AU(); // BZ_1979
113+ this->zindoIonPotP = 4.77 * Parameters::GetInstance()->GetEV2AU(); // BZ_1979
114+ this->zindoIonPotD = 17.57 * Parameters::GetInstance()->GetEV2AU(); // BZ_1979
115+ this->mndoCoreintegralS = -20.8397160 * Parameters::GetInstance()->GetEV2AU();
116+ this->mndoCoreintegralP = -19.6252240 * Parameters::GetInstance()->GetEV2AU();
117+ this->mndoOrbitalExponentS = 2.0473590;
118+ this->mndoOrbitalExponentP = 1.4609460;
119+ this->mndoBondingParameterS = -1.0000 * Parameters::GetInstance()->GetEV2AU();
120+ this->mndoBondingParameterP = -2.0000 * Parameters::GetInstance()->GetEV2AU();
121+ this->mndoAlpha = 1.5064570 / Parameters::GetInstance()->GetAngstrom2AU();
122+ this->mndoElecEnergyAtom = -29.879432 * Parameters::GetInstance()->GetEV2AU();
123+ this->mndoHeatsFormAtom = 31.17 * Parameters::GetInstance()->GetKcalMolin2AU();
124+ this->mndoGss = 11.800000 * Parameters::GetInstance()->GetEV2AU();
125+ this->mndoGpp = 13.300000 * Parameters::GetInstance()->GetEV2AU();
126+ this->mndoGsp = 11.182018 * Parameters::GetInstance()->GetEV2AU();
127+ this->mndoGpp2= 12.930520 * Parameters::GetInstance()->GetEV2AU();
128+ this->mndoHsp = 0.484606 * Parameters::GetInstance()->GetEV2AU();
129+ this->mndoDerivedParameterD[0] = 0.0;
130+ this->mndoDerivedParameterD[1] = 1.3037825507;
131+ this->mndoDerivedParameterD[2] = 1.4520183111;
132+ this->mndoDerivedParameterRho[0] = 0.5/0.4336385540;
133+ this->mndoDerivedParameterRho[1] = 0.5/0.2375857385;
134+ this->mndoDerivedParameterRho[2] = 0.5/0.2738809734;
135+ this->am1CoreintegralS = -21.040008 * Parameters::GetInstance()->GetEV2AU();
136+ this->am1CoreintegralP = -17.655574 * Parameters::GetInstance()->GetEV2AU();
137+ this->am1OrbitalExponentS = 1.954299;
138+ this->am1OrbitalExponentP = 1.372365;
139+ this->am1BondingParameterS = -1.997429 * Parameters::GetInstance()->GetEV2AU();
140+ this->am1BondingParameterP = -4.758119 * Parameters::GetInstance()->GetEV2AU();
141+ this->am1Alpha = 1.484563 / Parameters::GetInstance()->GetAngstrom2AU();
142+ this->am1Gss = this->mndoGss;
143+ this->am1Gpp = this->mndoGpp;
144+ this->am1Gsp = this->mndoGsp;
145+ this->am1Gpp2= this->mndoGpp2;
146+ this->am1Hsp = this->mndoHsp;
147+ this->am1DerivedParameterD[0] = 0.0;
148+ this->am1DerivedParameterD[1] = 1.3581112717;
149+ this->am1DerivedParameterD[2] = 1.5457406328;
150+ this->am1DerivedParameterRho[0] = 0.5/0.4336385540;
151+ this->am1DerivedParameterRho[1] = 0.5/0.2317370207;
152+ this->am1DerivedParameterRho[2] = 0.5/0.2621118818;
153+ this->am1ParameterK[0] = 0.00;
154+ this->am1ParameterK[1] = 0.00;
155+ this->am1ParameterK[2] = 0.00;
156+ this->am1ParameterK[3] = 0.00;
157+ this->am1ParameterL[0] = 0.00;
158+ this->am1ParameterL[1] = 0.00;
159+ this->am1ParameterL[2] = 0.00;
160+ this->am1ParameterL[3] = 0.00;
161+ this->am1ParameterM[0] = 0.00;
162+ this->am1ParameterM[1] = 0.00;
163+ this->am1ParameterM[2] = 0.00;
164+ this->am1ParameterM[3] = 0.00;
165+ /*
166+ this->am1DCoreintegralS = -52.183798 * Parameters::GetInstance()->GetEV2AU();
167+ this->am1DCoreintegralP = -39.368413 * Parameters::GetInstance()->GetEV2AU();
168+ this->am1DBondingParameterS = -15.682341 * Parameters::GetInstance()->GetEV2AU();
169+ this->am1DBondingParameterP = -7.804762 * Parameters::GetInstance()->GetEV2AU();
170+ this->am1DAlpha = 2.625506 / Parameters::GetInstance()->GetAngstrom2AU();
171+ */
172+ this->pm3CoreintegralS = -18.532198 * Parameters::GetInstance()->GetEV2AU();
173+ this->pm3CoreintegralP = -11.047409 * Parameters::GetInstance()->GetEV2AU();
174+ this->pm3OrbitalExponentS = 1.819989;
175+ this->pm3OrbitalExponentP = 1.506922;
176+ this->pm3BondingParameterS = -0.715578 * Parameters::GetInstance()->GetEV2AU();
177+ this->pm3BondingParameterP = -6.351864 * Parameters::GetInstance()->GetEV2AU();
178+ this->pm3Alpha = 1.350126 / Parameters::GetInstance()->GetAngstrom2AU();
179+ this->pm3DerivedParameterD[0] = 0.0;
180+ this->pm3DerivedParameterD[1] = 1.5005757621;
181+ this->pm3DerivedParameterD[2] = 1.4077174157;
182+ this->pm3DerivedParameterRho[0] = 0.5/0.3556275661;
183+ this->pm3DerivedParameterRho[1] = 0.5/0.2375632937;
184+ this->pm3DerivedParameterRho[2] = 0.5/0.2661024312;
185+ this->pm3ParameterK[0] = -0.111234 * Parameters::GetInstance()->GetEV2AU();
186+ this->pm3ParameterK[1] = -0.132370 * Parameters::GetInstance()->GetEV2AU();
187+ this->pm3ParameterK[2] = 0.0;
188+ this->pm3ParameterK[3] = 0.0;
189+ this->pm3ParameterL[0] = 6.001478 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0);
190+ this->pm3ParameterL[1] = 1.995839 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0);
191+ this->pm3ParameterL[2] = 0.00;
192+ this->pm3ParameterL[3] = 0.00;
193+ this->pm3ParameterM[0] = 1.516032 * Parameters::GetInstance()->GetAngstrom2AU();
194+ this->pm3ParameterM[1] = 2.519642 * Parameters::GetInstance()->GetAngstrom2AU();
195+ this->pm3ParameterM[2] = 0.00;
196+ this->pm3ParameterM[3] = 0.00;
197+ this->pm3Gss = 9.677196 * Parameters::GetInstance()->GetEV2AU();
198+ this->pm3Gpp = 4.980174 * Parameters::GetInstance()->GetEV2AU();
199+ this->pm3Gsp = 7.736204 * Parameters::GetInstance()->GetEV2AU();
200+ this->pm3Gpp2= 4.669656 * Parameters::GetInstance()->GetEV2AU();
201+ this->pm3Hsp = 0.600413 * Parameters::GetInstance()->GetEV2AU();
202+ /*
203+ this->pm3PddgCoreintegralS = -48.241241 * Parameters::GetInstance()->GetEV2AU();
204+ this->pm3PddgCoreintegralP = -36.461256 * Parameters::GetInstance()->GetEV2AU();
205+ this->pm3PddgOrbitalExponentS = 1.567864;
206+ this->pm3PddgOrbitalExponentP = 1.846659;
207+ this->pm3PddgBondingParameterS = -11.952818 * Parameters::GetInstance()->GetEV2AU();
208+ this->pm3PddgBondingParameterP = -9.922411 * Parameters::GetInstance()->GetEV2AU();
209+ this->pm3PddgAlpha = 2.725772 / Parameters::GetInstance()->GetAngstrom2AU();
210+ this->pm3PddgDerivedParameterD[0] = 0.0;
211+ this->pm3PddgDerivedParameterD[1] = 0.831413;
212+ this->pm3PddgDerivedParameterD[2] = 0.663222;
213+ this->pm3PddgDerivedParameterRho[0] = 1.214657;
214+ this->pm3PddgDerivedParameterRho[1] = 0.848467;
215+ this->pm3PddgDerivedParameterRho[2] = 0.652785;
216+ this->pm3PddgParameterK[0] = 0.048906 * Parameters::GetInstance()->GetEV2AU();
217+ this->pm3PddgParameterK[1] = 0.047697 * Parameters::GetInstance()->GetEV2AU();
218+ this->pm3PddgParameterK[2] = 0.0;
219+ this->pm3PddgParameterK[3] = 0.0;
220+ this->pm3PddgParameterL[0] = 5.765340 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0);
221+ this->pm3PddgParameterL[1] = 5.973721 / pow(Parameters::GetInstance()->GetAngstrom2AU(),2.0);
222+ this->pm3PddgParameterL[2] = 0.00;
223+ this->pm3PddgParameterL[3] = 0.00;
224+ this->pm3PddgParameterM[0] = 1.682232 * Parameters::GetInstance()->GetAngstrom2AU();
225+ this->pm3PddgParameterM[1] = 0.894406 * Parameters::GetInstance()->GetAngstrom2AU();
226+ this->pm3PddgParameterM[2] = 0.00;
227+ this->pm3PddgParameterM[3] = 0.00;
228+ this->pm3PddgParameterPa[0] =-0.000743 * Parameters::GetInstance()->GetEV2AU();
229+ this->pm3PddgParameterPa[1] = 0.000985 * Parameters::GetInstance()->GetEV2AU();
230+ this->pm3PddgParameterDa[0] = 0.836915 * Parameters::GetInstance()->GetAngstrom2AU();
231+ this->pm3PddgParameterDa[1] = 1.585236 * Parameters::GetInstance()->GetAngstrom2AU();
232+ this->pm3DCoreintegralS = -47.275431 * Parameters::GetInstance()->GetEV2AU();
233+ this->pm3DCoreintegralP = -36.268916 * Parameters::GetInstance()->GetEV2AU();
234+ this->pm3DBondingParameterS = -11.941466 * Parameters::GetInstance()->GetEV2AU();
235+ this->pm3DBondingParameterP = -9.819760 * Parameters::GetInstance()->GetEV2AU();
236+ this->pm3DAlpha = 2.721152 / Parameters::GetInstance()->GetAngstrom2AU();
237+ */
238+}
239+}
--- /dev/null
+++ b/src/base/atoms/Znatom.h
@@ -0,0 +1,32 @@
1+//************************************************************************//
2+// Copyright (C) 2011-2014 Mikiya Fujii //
3+// //
4+// This file is part of MolDS. //
5+// //
6+// MolDS is free software: you can redistribute it and/or modify //
7+// it under the terms of the GNU General Public License as published by //
8+// the Free Software Foundation, either version 3 of the License, or //
9+// (at your option) any later version. //
10+// //
11+// MolDS is distributed in the hope that it will be useful, //
12+// but WITHOUT ANY WARRANTY; without even the implied warranty of //
13+// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
14+// GNU General Public License for more details. //
15+// //
16+// You should have received a copy of the GNU General Public License //
17+// along with MolDS. If not, see <http://www.gnu.org/licenses/>. //
18+//************************************************************************//
19+#ifndef INCLUDED_ZNATOM
20+#define INCLUDED_ZNATOM
21+namespace MolDS_base_atoms{
22+class Znatom : virtual public Atom {
23+public:
24+ Znatom(int index);
25+ virtual ~Znatom();
26+protected:
27+ void virtual SetAtomicParameters();
28+private:
29+ Znatom();
30+};
31+}
32+#endif
--- /dev/null
+++ b/src/base/atoms/ghost/GhostZnatom.cpp
@@ -0,0 +1,53 @@
1+//************************************************************************//
2+// Copyright (C) 2011-2014 Mikiya Fujii //
3+// //
4+// This file is part of MolDS. //
5+// //
6+// MolDS is free software: you can redistribute it and/or modify //
7+// it under the terms of the GNU General Public License as published by //
8+// the Free Software Foundation, either version 3 of the License, or //
9+// (at your option) any later version. //
10+// //
11+// MolDS is distributed in the hope that it will be useful, //
12+// but WITHOUT ANY WARRANTY; without even the implied warranty of //
13+// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
14+// GNU General Public License for more details. //
15+// //
16+// You should have received a copy of the GNU General Public License //
17+// along with MolDS. If not, see <http://www.gnu.org/licenses/>. //
18+//************************************************************************//
19+#include<stdio.h>
20+#include<stdlib.h>
21+#include<iostream>
22+#include<sstream>
23+#include<math.h>
24+#include<vector>
25+#include<boost/format.hpp>
26+#include"../../Enums.h"
27+#include"../../Uncopyable.h"
28+#include"../../PrintController.h"
29+#include"../../MolDSException.h"
30+#include"../../MallocerFreer.h"
31+#include"../../../mpi/MpiInt.h"
32+#include"../../../mpi/MpiProcess.h"
33+#include"../../EularAngle.h"
34+#include"../../Parameters.h"
35+#include"../../RealSphericalHarmonicsIndex.h"
36+#include"../Atom.h"
37+#include"../Znatom.h"
38+#include"Ghost.h"
39+#include"GhostZnatom.h"
40+using namespace std;
41+using namespace MolDS_base;
42+using namespace MolDS_base_atoms;
43+namespace MolDS_base_atoms_ghost{
44+GhostZnatom::GhostZnatom(int index) : Atom(index),Znatom(index),Ghost(index){
45+ this->SetAtomicParameters();
46+}
47+
48+GhostZnatom::~GhostZnatom(){}
49+
50+void GhostZnatom::SetAtomicParameters(){
51+ this->atomType = ghostZn;
52+}
53+}
--- /dev/null
+++ b/src/base/atoms/ghost/GhostZnatom.h
@@ -0,0 +1,32 @@
1+//************************************************************************//
2+// Copyright (C) 2011-2014 Mikiya Fujii //
3+// //
4+// This file is part of MolDS. //
5+// //
6+// MolDS is free software: you can redistribute it and/or modify //
7+// it under the terms of the GNU General Public License as published by //
8+// the Free Software Foundation, either version 3 of the License, or //
9+// (at your option) any later version. //
10+// //
11+// MolDS is distributed in the hope that it will be useful, //
12+// but WITHOUT ANY WARRANTY; without even the implied warranty of //
13+// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
14+// GNU General Public License for more details. //
15+// //
16+// You should have received a copy of the GNU General Public License //
17+// along with MolDS. If not, see <http://www.gnu.org/licenses/>. //
18+//************************************************************************//
19+#ifndef INCLUDED_GHOSTZNATOM
20+#define INCLUDED_GHOSTZNATOM
21+namespace MolDS_base_atoms_ghost{
22+class GhostZnatom : public MolDS_base_atoms::Znatom, public Ghost {
23+public:
24+ GhostZnatom(int index);
25+ ~GhostZnatom();
26+protected:
27+ void virtual SetAtomicParameters();
28+private:
29+ GhostZnatom();
30+};
31+}
32+#endif
--- a/src/base/factories/AtomFactory.cpp
+++ b/src/base/factories/AtomFactory.cpp
@@ -38,6 +38,7 @@
3838 #include"../atoms/Natom.h"
3939 #include"../atoms/Oatom.h"
4040 #include"../atoms/Satom.h"
41+#include"../atoms/Znatom.h"
4142 #include"../atoms/ghost/Ghost.h"
4243 #include"../atoms/ghost/GhostHatom.h"
4344 #include"../atoms/ghost/GhostLiatom.h"
@@ -45,6 +46,7 @@
4546 #include"../atoms/ghost/GhostNatom.h"
4647 #include"../atoms/ghost/GhostOatom.h"
4748 #include"../atoms/ghost/GhostSatom.h"
49+#include"../atoms/ghost/GhostZnatom.h"
4850 #include"../atoms/mm/EnvironmentalPointCharge.h"
4951 #include"AtomFactory.h"
5052 using namespace std;
@@ -78,6 +80,9 @@ Atom* AtomFactory::Create(AtomType atomType, int index, double x, double y, doub
7880 else if(atomType == S){
7981 atom = new Satom(index);
8082 }
83+ else if(atomType == Zn){
84+ atom = new Znatom(index);
85+ }
8186 else if(atomType == ghostH){
8287 atom = new GhostHatom(index);
8388 }
@@ -96,6 +101,9 @@ Atom* AtomFactory::Create(AtomType atomType, int index, double x, double y, doub
96101 else if(atomType == ghostS){
97102 atom = new GhostSatom(index);
98103 }
104+ else if(atomType == ghostZn){
105+ atom = new GhostZnatom(index);
106+ }
99107 else{
100108 stringstream ss;
101109 ss << AtomFactory::errorMessageNotEnableAtom << endl;
--- a/src/cndo/ReducedOverlapAOsParameters.h
+++ b/src/cndo/ReducedOverlapAOsParameters.h
@@ -35,6 +35,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
3535 0.000000,
3636 0.000000,
3737 0.000000,
38+ 0.000000,
39+ 0.000000,
40+ 0.000000,
41+ 0.000000,
3842 -1.000000,
3943 1.000000,
4044 0.000000,
@@ -46,6 +50,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
4650 0.000000,
4751 0.000000,
4852 0.000000,
53+ 0.000000,
54+ 0.000000,
55+ 0.000000,
56+ 0.000000,
4957 1.000000,
5058 -2.000000,
5159 1.000000,
@@ -57,6 +65,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
5765 0.000000,
5866 0.000000,
5967 0.000000,
68+ 0.000000,
69+ 0.000000,
70+ 0.000000,
71+ 0.000000,
6072 -1.000000,
6173 3.000000,
6274 -3.000000,
@@ -68,6 +80,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
6880 0.000000,
6981 0.000000,
7082 0.000000,
83+ 0.000000,
84+ 0.000000,
85+ 0.000000,
86+ 0.000000,
7187 1.000000,
7288 -4.000000,
7389 6.000000,
@@ -79,6 +95,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
7995 0.000000,
8096 0.000000,
8197 0.000000,
98+ 0.000000,
99+ 0.000000,
100+ 0.000000,
101+ 0.000000,
82102 -1.000000,
83103 5.000000,
84104 -10.000000,
@@ -90,6 +110,40 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
90110 0.000000,
91111 0.000000,
92112 0.000000,
113+ 0.000000,
114+ 0.000000,
115+ 0.000000,
116+ 0.000000,
117+ 1.000000,
118+ -6.000000,
119+ 15.000000,
120+ -20.000000,
121+ 15.000000,
122+ -6.000000,
123+ 1.000000,
124+ 0.000000,
125+ 0.000000,
126+ 0.000000,
127+ 0.000000,
128+ 0.000000,
129+ 0.000000,
130+ 0.000000,
131+ 0.000000,
132+ -1.000000,
133+ 7.000000,
134+ -21.000000,
135+ 35.000000,
136+ -35.000000,
137+ 21.000000,
138+ -7.000000,
139+ 1.000000,
140+ 0.000000,
141+ 0.000000,
142+ 0.000000,
143+ 0.000000,
144+ 0.000000,
145+ 0.000000,
146+ 0.000000,
93147 1.000000,
94148 1.000000,
95149 0.000000,
@@ -101,6 +155,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
101155 0.000000,
102156 0.000000,
103157 0.000000,
158+ 0.000000,
159+ 0.000000,
160+ 0.000000,
161+ 0.000000,
104162 -1.000000,
105163 0.000000,
106164 1.000000,
@@ -112,6 +170,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
112170 0.000000,
113171 0.000000,
114172 0.000000,
173+ 0.000000,
174+ 0.000000,
175+ 0.000000,
176+ 0.000000,
115177 1.000000,
116178 -1.000000,
117179 -1.000000,
@@ -123,6 +185,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
123185 0.000000,
124186 0.000000,
125187 0.000000,
188+ 0.000000,
189+ 0.000000,
190+ 0.000000,
191+ 0.000000,
126192 -1.000000,
127193 2.000000,
128194 0.000000,
@@ -134,6 +200,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
134200 0.000000,
135201 0.000000,
136202 0.000000,
203+ 0.000000,
204+ 0.000000,
205+ 0.000000,
206+ 0.000000,
137207 1.000000,
138208 -3.000000,
139209 2.000000,
@@ -145,6 +215,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
145215 0.000000,
146216 0.000000,
147217 0.000000,
218+ 0.000000,
219+ 0.000000,
220+ 0.000000,
221+ 0.000000,
148222 -1.000000,
149223 4.000000,
150224 -5.000000,
@@ -156,6 +230,40 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
156230 0.000000,
157231 0.000000,
158232 0.000000,
233+ 0.000000,
234+ 0.000000,
235+ 0.000000,
236+ 0.000000,
237+ 1.000000,
238+ -5.000000,
239+ 9.000000,
240+ -5.000000,
241+ -5.000000,
242+ 9.000000,
243+ -5.000000,
244+ 1.000000,
245+ 0.000000,
246+ 0.000000,
247+ 0.000000,
248+ 0.000000,
249+ 0.000000,
250+ 0.000000,
251+ 0.000000,
252+ -1.000000,
253+ 6.000000,
254+ -14.000000,
255+ 14.000000,
256+ 0.000000,
257+ -14.000000,
258+ 14.000000,
259+ -6.000000,
260+ 1.000000,
261+ 0.000000,
262+ 0.000000,
263+ 0.000000,
264+ 0.000000,
265+ 0.000000,
266+ 0.000000,
159267 1.000000,
160268 2.000000,
161269 1.000000,
@@ -167,6 +275,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
167275 0.000000,
168276 0.000000,
169277 0.000000,
278+ 0.000000,
279+ 0.000000,
280+ 0.000000,
281+ 0.000000,
170282 -1.000000,
171283 -1.000000,
172284 1.000000,
@@ -178,6 +290,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
178290 0.000000,
179291 0.000000,
180292 0.000000,
293+ 0.000000,
294+ 0.000000,
295+ 0.000000,
296+ 0.000000,
181297 1.000000,
182298 0.000000,
183299 -2.000000,
@@ -189,6 +305,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
189305 0.000000,
190306 0.000000,
191307 0.000000,
308+ 0.000000,
309+ 0.000000,
310+ 0.000000,
311+ 0.000000,
192312 -1.000000,
193313 1.000000,
194314 2.000000,
@@ -200,6 +320,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
200320 0.000000,
201321 0.000000,
202322 0.000000,
323+ 0.000000,
324+ 0.000000,
325+ 0.000000,
326+ 0.000000,
203327 1.000000,
204328 -2.000000,
205329 -1.000000,
@@ -211,6 +335,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
211335 0.000000,
212336 0.000000,
213337 0.000000,
338+ 0.000000,
339+ 0.000000,
340+ 0.000000,
341+ 0.000000,
214342 -1.000000,
215343 3.000000,
216344 -1.000000,
@@ -222,6 +350,40 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
222350 0.000000,
223351 0.000000,
224352 0.000000,
353+ 0.000000,
354+ 0.000000,
355+ 0.000000,
356+ 0.000000,
357+ 1.000000,
358+ -4.000000,
359+ 4.000000,
360+ 4.000000,
361+ -10.000000,
362+ 4.000000,
363+ 4.000000,
364+ -4.000000,
365+ 1.000000,
366+ 0.000000,
367+ 0.000000,
368+ 0.000000,
369+ 0.000000,
370+ 0.000000,
371+ 0.000000,
372+ -1.000000,
373+ 5.000000,
374+ -8.000000,
375+ 0.000000,
376+ 14.000000,
377+ -14.000000,
378+ 0.000000,
379+ 8.000000,
380+ -5.000000,
381+ 1.000000,
382+ 0.000000,
383+ 0.000000,
384+ 0.000000,
385+ 0.000000,
386+ 0.000000,
225387 1.000000,
226388 3.000000,
227389 3.000000,
@@ -233,6 +395,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
233395 0.000000,
234396 0.000000,
235397 0.000000,
398+ 0.000000,
399+ 0.000000,
400+ 0.000000,
401+ 0.000000,
236402 -1.000000,
237403 -2.000000,
238404 0.000000,
@@ -244,6 +410,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
244410 0.000000,
245411 0.000000,
246412 0.000000,
413+ 0.000000,
414+ 0.000000,
415+ 0.000000,
416+ 0.000000,
247417 1.000000,
248418 1.000000,
249419 -2.000000,
@@ -255,6 +425,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
255425 0.000000,
256426 0.000000,
257427 0.000000,
428+ 0.000000,
429+ 0.000000,
430+ 0.000000,
431+ 0.000000,
258432 -1.000000,
259433 0.000000,
260434 3.000000,
@@ -266,6 +440,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
266440 0.000000,
267441 0.000000,
268442 0.000000,
443+ 0.000000,
444+ 0.000000,
445+ 0.000000,
446+ 0.000000,
269447 1.000000,
270448 -1.000000,
271449 -3.000000,
@@ -277,6 +455,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
277455 0.000000,
278456 0.000000,
279457 0.000000,
458+ 0.000000,
459+ 0.000000,
460+ 0.000000,
461+ 0.000000,
280462 -1.000000,
281463 2.000000,
282464 2.000000,
@@ -288,6 +470,40 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
288470 1.000000,
289471 0.000000,
290472 0.000000,
473+ 0.000000,
474+ 0.000000,
475+ 0.000000,
476+ 0.000000,
477+ 1.000000,
478+ -3.000000,
479+ 0.000000,
480+ 8.000000,
481+ -6.000000,
482+ -6.000000,
483+ 8.000000,
484+ 0.000000,
485+ -3.000000,
486+ 1.000000,
487+ 0.000000,
488+ 0.000000,
489+ 0.000000,
490+ 0.000000,
491+ 0.000000,
492+ -1.000000,
493+ 4.000000,
494+ -3.000000,
495+ -8.000000,
496+ 14.000000,
497+ 0.000000,
498+ -14.000000,
499+ 8.000000,
500+ 3.000000,
501+ -4.000000,
502+ 1.000000,
503+ 0.000000,
504+ 0.000000,
505+ 0.000000,
506+ 0.000000,
291507 1.000000,
292508 4.000000,
293509 6.000000,
@@ -299,6 +515,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
299515 0.000000,
300516 0.000000,
301517 0.000000,
518+ 0.000000,
519+ 0.000000,
520+ 0.000000,
521+ 0.000000,
302522 -1.000000,
303523 -3.000000,
304524 -2.000000,
@@ -310,6 +530,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
310530 0.000000,
311531 0.000000,
312532 0.000000,
533+ 0.000000,
534+ 0.000000,
535+ 0.000000,
536+ 0.000000,
313537 1.000000,
314538 2.000000,
315539 -1.000000,
@@ -321,6 +545,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
321545 0.000000,
322546 0.000000,
323547 0.000000,
548+ 0.000000,
549+ 0.000000,
550+ 0.000000,
551+ 0.000000,
324552 -1.000000,
325553 -1.000000,
326554 3.000000,
@@ -332,6 +560,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
332560 0.000000,
333561 0.000000,
334562 0.000000,
563+ 0.000000,
564+ 0.000000,
565+ 0.000000,
566+ 0.000000,
335567 1.000000,
336568 0.000000,
337569 -4.000000,
@@ -343,6 +575,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
343575 1.000000,
344576 0.000000,
345577 0.000000,
578+ 0.000000,
579+ 0.000000,
580+ 0.000000,
581+ 0.000000,
346582 -1.000000,
347583 1.000000,
348584 4.000000,
@@ -354,6 +590,40 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
354590 -1.000000,
355591 1.000000,
356592 0.000000,
593+ 0.000000,
594+ 0.000000,
595+ 0.000000,
596+ 0.000000,
597+ 1.000000,
598+ -2.000000,
599+ -3.000000,
600+ 8.000000,
601+ 2.000000,
602+ -12.000000,
603+ 2.000000,
604+ 8.000000,
605+ -3.000000,
606+ -2.000000,
607+ 1.000000,
608+ 0.000000,
609+ 0.000000,
610+ 0.000000,
611+ 0.000000,
612+ -1.000000,
613+ 3.000000,
614+ 1.000000,
615+ -11.000000,
616+ 6.000000,
617+ 14.000000,
618+ -14.000000,
619+ -6.000000,
620+ 11.000000,
621+ -1.000000,
622+ -3.000000,
623+ 1.000000,
624+ 0.000000,
625+ 0.000000,
626+ 0.000000,
357627 1.000000,
358628 5.000000,
359629 10.000000,
@@ -365,6 +635,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
365635 0.000000,
366636 0.000000,
367637 0.000000,
638+ 0.000000,
639+ 0.000000,
640+ 0.000000,
641+ 0.000000,
368642 -1.000000,
369643 -4.000000,
370644 -5.000000,
@@ -376,6 +650,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
376650 0.000000,
377651 0.000000,
378652 0.000000,
653+ 0.000000,
654+ 0.000000,
655+ 0.000000,
656+ 0.000000,
379657 1.000000,
380658 3.000000,
381659 1.000000,
@@ -387,6 +665,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
387665 0.000000,
388666 0.000000,
389667 0.000000,
668+ 0.000000,
669+ 0.000000,
670+ 0.000000,
671+ 0.000000,
390672 -1.000000,
391673 -2.000000,
392674 2.000000,
@@ -398,6 +680,10 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
398680 1.000000,
399681 0.000000,
400682 0.000000,
683+ 0.000000,
684+ 0.000000,
685+ 0.000000,
686+ 0.000000,
401687 1.000000,
402688 1.000000,
403689 -4.000000,
@@ -409,15 +695,293 @@ const double Cndo2::ReducedOverlapAOsParameters::Z[2*MolDS_base::ShellType_end]
409695 1.000000,
410696 1.000000,
411697 0.000000,
698+ 0.000000,
699+ 0.000000,
700+ 0.000000,
701+ 0.000000,
702+ -1.000000,
703+ 0.000000,
704+ 5.000000,
705+ 0.000000,
706+ -10.000000,
707+ 0.000000,
708+ 10.000000,
709+ 0.000000,
710+ -5.000000,
711+ 0.000000,
712+ 1.000000,
713+ 0.000000,
714+ 0.000000,
715+ 0.000000,
716+ 0.000000,
717+ 1.000000,
718+ -1.000000,
719+ -5.000000,
720+ 5.000000,
721+ 10.000000,
722+ -10.000000,
723+ -10.000000,
724+ 10.000000,
725+ 5.000000,
726+ -5.000000,
727+ -1.000000,
728+ 1.000000,
729+ 0.000000,
730+ 0.000000,
731+ 0.000000,
412732 -1.000000,
733+ 2.000000,
734+ 4.000000,
735+ -10.000000,
736+ -5.000000,
737+ 20.000000,
738+ 0.000000,
739+ -20.000000,
740+ 5.000000,
741+ 10.000000,
742+ -4.000000,
743+ -2.000000,
744+ 1.000000,
745+ 0.000000,
746+ 0.000000,
747+ 1.000000,
748+ 6.000000,
749+ 15.000000,
750+ 20.000000,
751+ 15.000000,
752+ 6.000000,
753+ 1.000000,
413754 0.000000,
755+ 0.000000,
756+ 0.000000,
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758+ 0.000000,
759+ 0.000000,
760+ 0.000000,
761+ 0.000000,
762+ -1.000000,
763+ -5.000000,
764+ -9.000000,
765+ -5.000000,
414766 5.000000,
767+ 9.000000,
768+ 5.000000,
769+ 1.000000,
770+ 0.000000,
771+ 0.000000,
772+ 0.000000,
773+ 0.000000,
415774 0.000000,
775+ 0.000000,
776+ 0.000000,
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778+ 4.000000,
779+ 4.000000,
780+ -4.000000,
416781 -10.000000,
782+ -4.000000,
783+ 4.000000,
784+ 4.000000,
785+ 1.000000,
786+ 0.000000,
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794+ 0.000000,
795+ 8.000000,
796+ 6.000000,
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813+ 2.000000,
814+ -8.000000,
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825+ 5.000000,
826+ -10.000000,
827+ -10.000000,
418828 10.000000,
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832+ 1.000000,
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915+ 8.000000,
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920+ 3.000000,
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925+ 0.000000,
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927+ 1.000000,
928+ 3.000000,
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930+ -11.000000,
931+ -6.000000,
932+ 14.000000,
933+ 14.000000,
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937+ 3.000000,
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940+ 0.000000,
941+ 0.000000,
942+ -1.000000,
943+ -2.000000,
944+ 4.000000,
945+ 10.000000,
420946 -5.000000,
947+ -20.000000,
948+ 0.000000,
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950+ 5.000000,
951+ -10.000000,
952+ -4.000000,
953+ 2.000000,
954+ 1.000000,
955+ 0.000000,
956+ 0.000000,
957+ 1.000000,
958+ 1.000000,
959+ -6.000000,
960+ -6.000000,
961+ 15.000000,
962+ 15.000000,
963+ -20.000000,
964+ -20.000000,
965+ 15.000000,
966+ 15.000000,
967+ -6.000000,
968+ -6.000000,
969+ 1.000000,
970+ 1.000000,
971+ 0.000000,
972+ -1.000000,
973+ 0.000000,
974+ 7.000000,
975+ 0.000000,
976+ -21.000000,
977+ 0.000000,
978+ 35.000000,
979+ 0.000000,
980+ -35.000000,
981+ 0.000000,
982+ 21.000000,
983+ 0.000000,
984+ -7.000000,
421985 0.000000,
422986 1.000000,
423987 };
@@ -7047,7 +7611,6 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
70477611 0.000000,
70487612 0.000000,
70497613 0.000000,
7050- -64.000000,
70517614 0.000000,
70527615 0.000000,
70537616 0.000000,
@@ -7059,7 +7622,6 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
70597622 0.000000,
70607623 0.000000,
70617624 0.000000,
7062- 64.000000,
70637625 0.000000,
70647626 0.000000,
70657627 0.000000,
@@ -7193,21 +7755,17 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
71937755 0.000000,
71947756 0.000000,
71957757 0.000000,
7196- -64.000000,
71977758 0.000000,
71987759 0.000000,
71997760 0.000000,
72007761 0.000000,
72017762 0.000000,
7202- -64.000000,
72037763 0.000000,
7204- 64.000000,
72057764 0.000000,
72067765 0.000000,
72077766 0.000000,
72087767 0.000000,
72097768 0.000000,
7210- 64.000000,
72117769 0.000000,
72127770 0.000000,
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@@ -7341,7 +7899,6 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
73417899 0.000000,
73427900 0.000000,
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@@ -7353,7 +7910,6 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
73537910 0.000000,
73547911 0.000000,
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7356- -32.000000,
73577913 0.000000,
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@@ -7487,21 +8043,17 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
74878043 0.000000,
74888044 0.000000,
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@@ -7633,7 +8185,6 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
76338185 0.000000,
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@@ -7649,7 +8200,6 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
76498200 0.000000,
76508201 0.000000,
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@@ -7682,9 +8232,7 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
76828232 0.000000,
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@@ -7696,9 +8244,7 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
76968244 0.000000,
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@@ -7781,21 +8327,17 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
77818327 0.000000,
77828328 0.000000,
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@@ -7929,7 +8471,6 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
79298471 0.000000,
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@@ -7941,7 +8482,6 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
79418482 0.000000,
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@@ -8075,21 +8615,17 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
80758615 0.000000,
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@@ -8223,13 +8759,108039 @@ const double Cndo2::ReducedOverlapAOsParameters::Y[MolDS_base::ShellType_end+1]
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