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BasisSetLibrary Class Reference

Basis set library class. More...

#include <basislibrary.h>

Public Member Functions

 BasisSetLibrary ()
 Constructor.
 
 ~BasisSetLibrary ()
 Destructor.
 
void load_basis (const std::string &filename, bool verbose=true)
 Load basis set from file in Gaussian'94 format. Handles parsing for special Pople sets.
 
void load_gaussian94 (const std::string &filename, bool verbose=true)
 Load basis set from file in Gaussian'94 format.
 
void save_gaussian94 (const std::string &filename, bool append=false) const
 Save basis set to file in Gaussian'94 format.
 
void save_cfour (const std::string &filename, const std::string &basisname, bool newformat=true, bool append=false) const
 Save basis set to file in CFOUR format.
 
void save_dalton (const std::string &filename, bool append=false) const
 Save basis set to file in Dalton format.
 
void save_molpro (const std::string &filename, bool append=false) const
 Save basis set to file in Molpro format.
 
void add_element (const ElementBasisSet &el)
 Add element to basis set.
 
void sort ()
 Sort library.
 
size_t get_Nel () const
 Get number of elements.
 
std::string get_symbol (size_t ind) const
 Get symbol of ind'th element.
 
std::vector< ElementBasisSetget_elements () const
 Get elements.
 
int get_max_am () const
 Get maximum angular momentum used in basis set.
 
ElementBasisSet get_element (std::string el, size_t number=0) const
 Get basis set for wanted element.
 
void normalize ()
 Normalize coefficients.
 
void orthonormalize ()
 Orthonormalize generally contracted functions. NB! This can screw up your computational efficiency!
 
void decontract ()
 Decontract basis set.
 
BasisSetLibrary density_fitting (int lvalinc, double fsam) const
 Generate density fitting set.
 
BasisSetLibrary product_set (int lvalinc, double fsam) const
 Generate product set.
 
BasisSetLibrary cholesky_set (double thr, int maxam, double ovlthr) const
 Generate compact Cholesky set.
 
void P_orthogonalize (double cutoff=1e-8, double Cortho=1e-4)
 
void merge (double cutoff=0.9, bool verbose=true)
 Merge primitives with large overlap (also decontracts basis)
 
void augment (int naug)
 Augment the basis.
 
void print () const
 Print out library.
 

Private Attributes

std::string name
 Name of basis set.
 
std::vector< ElementBasisSetelements
 List of elements included in basis set.
 

Detailed Description

Basis set library class.

This class defines a basis set library class that can be used e.g. to read in basis sets from files, or to save basis sets to files.

Author
Susi Lehtola
Date
2011/05/08 17:10

Member Function Documentation

void BasisSetLibrary::P_orthogonalize ( double  cutoff = 1e-8,
double  Cortho = 1e-4 
)

P-orthogonalization [F. Jensen, JCTC 10, 1074 (2014)].

The cutoff drops out primitives with coefficients smaller than the threshold in the intermediate normalization (largest coefficient is set to unity).


The documentation for this class was generated from the following files: