Psi4
Files | Classes | Typedefs | Functions
libmints: Integral library

Files

file  get_writer_file_prefix.cc
 

Classes

class  psi::BasisSet
 Basis set container class. More...
 
struct  psi::ShellPair_typ
 
class  psi::SphericalTransformComponent
 
class  psi::SphericalTransform
 
class  psi::ISphericalTransform
 This describes a solid harmonic to Cartesian transformation. More...
 
class  psi::AOIntegralsIterator
 
class  psi::AOShellCombinationsIterator
 
class  psi::IntegralFactory
 
class  psi::SOTransformFunction
 
class  psi::SOTransformShell
 
class  psi::SOTransform
 
class  psi::Vector
 
class  psi::IntVector
 
class  psi::ThreeCenterOverlapInt
 Three center overlap integral. More...
 
class  psi::DipoleInt
 Computes dipole integrals. More...
 
class  psi::BesselFunction
 Computes a modified spherical Bessel function of the first kind. More...
 
class  psi::Slice
 Slicing for Matrices and Vectors objects. More...
 
class  psi::ShellPairData
 Stores the (shifted) angular momenta, number of cartesians in a shell pair, and shifted centers. More...
 
class  psi::AngularIntegral
 Calculates and stores the angular integrals needed for ECP integration. More...
 
class  psi::RadialIntegral
 Abstracts the calculation of radial integrals for ECP integration. More...
 
class  ECPIntegral
 Calculates ECP integrals. More...
 
class  MultipolePotentialInt
 Computes multipole potential integrals, needed for EFP calculations. Currently computes potential integrals through octopoles. More...
 
class  psi::ElectricFieldInt
 Computes electric field integrals. More...
 
class  psi::PotentialInt
 Computes potential integrals. Use an IntegralFactory to create this object. More...
 
class  psi::ERI
 Capable of computing two-electron repulsion integrals. More...
 
class  psi::ExternalPotential
 
class  psi::MatrixFactory
 A class for creating Matrix, SimpleMatrix, Vector, and SimpleVector objects. More...
 
class  psi::GCQuadrature
 Performs adaptive Gauss-Chebyshev quadrature for any given function. More...
 
class  psi::ShellInfo
 This class has the same behavior as GaussianShell, but implements everything using slower data structures, which are easier to construct. These are used to build the basis set, which builds more efficient pointer-based GaussianShell objects. More...
 
class  psi::GaussianShell
 Gaussian orbital shell. More...
 
class  psi::KineticInt
 Computes kinetic integrals. More...
 
class  psi::Matrix
 Makes using matrices just a little easier. More...
 
class  psi::Molecule
 Molecule information class. More...
 
class  psi::MultipoleInt
 Computes arbitrary-order multipole integrals. More...
 
class  OneBodyInt
 Basis class for all one-electron integrals. More...
 
class  psi::ObaraSaikaTwoCenterRecursion
 Generic Obara and Saika recursion object. More...
 
class  psi::ObaraSaikaTwoCenterMIRecursion
 Obara and Saika recursion object for moment integrals. Currently not used by DipoleInt, hopefully soon. THIS CLASS HAS NOT BEEN TESTED!!! More...
 
class  psi::ObaraSaikaTwoCenterVIRecursion
 Obara and Saika recursion object for potential integrals. More...
 
class  psi::ObaraSaikaTwoCenterVIDerivRecursion
 Obara and Saika recursion object for computing potential derivatives. More...
 
class  psi::ObaraSaikaTwoCenterElectricField
 Obara and Saika recursion object for computing electric field integrals. More...
 
class  psi::ObaraSaikaTwoCenterElectricFieldGradient
 Obara and Saika recursion object for computing electric field gradient integrals. More...
 
class  psi::ObaraSaikaTwoCenterEFPRecursion
 Obara and Saika recursion object for potential integrals, and electric derivatives thereof, required in EFP. More...
 
class  psi::ObaraSaikaThreeCenterRecursion
 
class  psi::OverlapInt
 This class computes overlap integrals and soon overlap integral derivatives. Use an IntegralFactory to create this object. More...
 
class  psi::QuadrupoleInt
 Computes quadrupole integrals. At last check this may not be working. Use an IntegralFactory to create this object. More...
 
class  psi::RelPotentialInt
 Computes relativistic potential integrals. Use an IntegralFactory to create this object. More...
 
class  psi::TracelessQuadrupoleInt
 Computes quadrupole integrals. At last check this may not be working. Use an IntegralFactory to create this object. More...
 
class  TwoBodyInt
 Two body integral base class. More...
 
class  psi::Wavefunction
 Simple wavefunction base class. More...
 
class  psi::X2CInt
 Computes the 1e-X2C kinetic and potential integrals. More...
 

Typedefs

typedef struct psi::ShellPair_typ psi::ShellPair
 

Functions

std::string psi::get_writer_file_prefix (const std::string &molecule_name)
 

Detailed Description

Typedef Documentation

Structure to hold precomputed shell pair information

Function Documentation

std::string psi::get_writer_file_prefix ( const std::string &  molecule_name)

get_writer_file_prefix()

For archival files such as the Hessian, Molden files, etc., we want to write a file in the current working directory with a name like benzene.molden, benzene.hess, etc. This function returns the basename of such files. The basename is determined as follows: If the option "WRITER_FILE_LABEL" exists, we will use that. It could be user-specified, or created by a python driver doing a complex task (e.g., S22-1-dimer-mp2-ccpvdz). If the label option is blank (default), then we will just make up a prefix using the basename of the output file along with the active molecule name (e.g., test.h2o).

C. David Sherrill and Lori Burns

Returns: C++ standard string of the filename prefix