20 #ifndef DMRGSCFOPTIONS_CHEMPS2_H 21 #define DMRGSCFOPTIONS_CHEMPS2_H 169 double DIISGradientBranch;
172 string DIISStorageName;
175 double GradientThreshold;
177 string UnitaryStorageName;
180 int WhichActiveSpace;
181 bool DumpCorrelations;
void setDumpCorrelations(const bool DumpCorrelations_in)
Set whether the correlations and two-orbital mutual information should be printed.
int getMaxIterations() const
Get the maximum number of DMRGSCF iterations.
void setDoDIIS(const bool DoDIIS_in)
Set whether DIIS should be performed.
DMRGSCFoptions()
Constructor.
void setStartLocRandom(const bool StartLocRandom_in)
Set whether the localization procedure should start from a random unitary.
void setGradientThreshold(const double GradientThreshold_in)
Set the threshold for DMRGSCF convergence.
void setWhichActiveSpace(const int WhichActiveSpace_in)
Set which active space should be considered in the DMRG routine.
double getDIISGradientBranch() const
Get the threshold for when DIIS should start.
bool getDumpCorrelations() const
Get whether the correlations and two-orbital mutual information should be printed.
void setDIISStorageName(const string DIISStorageName_in)
Set the DIIS checkpoint filename.
int getWhichActiveSpace() const
Get which active space should be considered in the DMRG routine.
int getNumDIISVecs() const
Get the number of DIIS update vectors which should be kept.
void setUnitaryStorageName(const string UnitaryStorageName_in)
Set the Orbital Rotation checkpoint filename.
string getDIISStorageName() const
Get the DIIS checkpoint filename.
bool getDoDIIS() const
Get whether DIIS should be performed.
bool getStartLocRandom() const
Get whether the localization procedure should start from a random unitary.
void setStoreDIIS(const bool StoreDIIS_in)
Set whether the DIIS checkpoint should be stored to disk.
void setMaxIterations(const int MaxIterations_in)
Set the maximum number of DMRGSCF iterations.
bool getStoreDIIS() const
Get whether the DIIS checkpoint should be stored to disk.
bool getStoreUnitary() const
Get whether the Orbital Rotation checkpoint should be stored to disk.
void setNumDIISVecs(const int NumDIISVecs_in)
Set the number of DIIS update vectors which should be kept.
bool getStateAveraging() const
Get whether state-averaging or state-specific DMRGSCF should be performed.
virtual ~DMRGSCFoptions()
Destructor.
void setStoreUnitary(const bool StoreUnitary_in)
Set whether the Orbital Rotation checkpoint should be stored to disk.
double getGradientThreshold() const
Get the threshold for DMRGSCF convergence.
void setDIISGradientBranch(const double DIISGradientBranch_in)
Set the threshold for when DIIS should start.
string getUnitaryStorageName() const
Get the Orbital Rotation checkpoint filename.
void setStateAveraging(const bool StateAveraging_in)
Set whether state-averaging or state-specific DMRGSCF should be performed.