GSP
Quick Navigator

Search Site

Unix VPS
A - Starter
B - Basic
C - Preferred
D - Commercial
MPS - Dedicated
Previous VPSs
* Sign Up! *

Support
Contact Us
Online Help
Handbooks
Domain Status
Man Pages

FAQ
Virtual Servers
Pricing
Billing
Technical

Network
Facilities
Connectivity
Topology Map

Miscellaneous
Server Agreement
Year 2038
Credits
 

USA Flag

 

 

Man Pages


Manual Reference Pages  -  SC_INTEGRALV3 (3)

NAME

sc::IntegralV3 - IntegralV3 computes integrals between Gaussian basis functions.

CONTENTS

Synopsis

SYNOPSIS

#include <intv3.h>

Inherits sc::Integral.

    Public Member Functions

    IntegralV3 (const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)    
IntegralV3 (StateIn &)    
IntegralV3 (const Ref< KeyVal > &)    
void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.     Integral * clone ()
Clones the given Integral factory. The new factory may need to have set_basis and set_storage to be called on it.     CartesianIter * new_cartesian_iter (int)
Return a CartesianIter object.     RedundantCartesianIter * new_redundant_cartesian_iter (int)
Return a RedundantCartesianIter object.     RedundantCartesianSubIter * new_redundant_cartesian_sub_iter (int)
Return a RedundantCartesianSubIter object.     SphericalTransformIter * new_spherical_transform_iter (int l, int inv=0, int subl=-1)
Return a SphericalTransformIter object.     const SphericalTransform * spherical_transform (int l, int inv=0, int subl=-1)
Return a SphericalTransform object.     Ref< OneBodyInt > overlap ()
Return a OneBodyInt that computes the overlap.     Ref< OneBodyInt > kinetic ()
Return a OneBodyInt that computes the kinetic energy.     Ref< OneBodyInt > point_charge (const Ref< PointChargeData > &=0)
Return a OneBodyInt that computes the integrals for interactions with point charges.     Ref< OneBodyOneCenterInt > point_charge1 (const Ref< PointChargeData > &)
Return a OneBodyInt that computes the integrals for interactions with point charges.     Ref< OneBodyInt > nuclear ()
Return a OneBodyInt that computes the nuclear repulsion integrals.     Ref< OneBodyInt > hcore ()
Return a OneBodyInt that computes the core Hamiltonian integrals.     Ref< OneBodyInt > efield_dot_vector (const Ref< EfieldDotVectorData > &=0)
Return a OneBodyInt that computes the electric field integrals dotted with a given vector.     Ref< OneBodyInt > dipole (const Ref< DipoleData > &=0)
Return a OneBodyInt that computes electric dipole moment integrals.     Ref< OneBodyInt > quadrupole (const Ref< DipoleData > &=0)
Return a OneBodyInt that computes electric quadrupole moment integrals.     Ref< OneBodyDerivInt > overlap_deriv ()
Return a OneBodyDerivInt that computes overlap derivatives.     Ref< OneBodyDerivInt > kinetic_deriv ()
Return a OneBodyDerivInt that computes kinetic energy derivatives.     Ref< OneBodyDerivInt > nuclear_deriv ()
Return a OneBodyDerivInt that computes nuclear repulsion derivatives.     Ref< OneBodyDerivInt > hcore_deriv ()
Return a OneBodyDerivInt that computes core Hamiltonian derivatives.     Ref< TwoBodyInt > electron_repulsion ()
Return a TwoBodyInt that computes electron repulsion integrals.     Ref< TwoBodyTwoCenterInt > electron_repulsion2 ()
Return a TwoBodyTwoCenterInt that computes electron repulsion integrals.     Ref< TwoBodyThreeCenterInt > electron_repulsion3 ()
Return a TwoBodyThreeCenterInt that computes electron repulsion integrals.     Ref< TwoBodyDerivInt > electron_repulsion_deriv ()
Return a TwoBodyDerivInt that computes electron repulsion derivatives.     void set_basis (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
Set the basis set for each center.

    Additional Inherited Members

Detailed Description

IntegralV3 computes integrals between Gaussian basis functions.

Member Function Documentation

Ref<OneBodyInt> sc::IntegralV3::dipole (const Ref< DipoleData > & = 0) [virtual]

Return a OneBodyInt that computes electric dipole moment integrals. The canonical order of integrals in a set is x, y, z.

Implements sc::Integral.

Ref<OneBodyInt> sc::IntegralV3::efield_dot_vector (const Ref< EfieldDotVectorData > & = 0) [virtual]

Return a OneBodyInt that computes the electric field integrals dotted with a given vector.

Implements sc::Integral.

Ref<TwoBodyTwoCenterInt> sc::IntegralV3::electron_repulsion2 () [virtual]

Return a TwoBodyTwoCenterInt that computes electron repulsion integrals. If this is not re-implemented it will throw.

Reimplemented from sc::Integral.

Ref<TwoBodyThreeCenterInt> sc::IntegralV3::electron_repulsion3 () [virtual]

Return a TwoBodyThreeCenterInt that computes electron repulsion integrals. If this is not re-implemented it will throw.

Reimplemented from sc::Integral.

CartesianIter* sc::IntegralV3::new_cartesian_iter (int) [virtual]

Return a CartesianIter object. The caller is responsible for freeing the object.

Implements sc::Integral.

RedundantCartesianIter* sc::IntegralV3::new_redundant_cartesian_iter (int) [virtual]

Return a RedundantCartesianIter object. The caller is responsible for freeing the object.

Implements sc::Integral.

RedundantCartesianSubIter* sc::IntegralV3::new_redundant_cartesian_sub_iter (int) [virtual]

Return a RedundantCartesianSubIter object. The caller is responsible for freeing the object.

Implements sc::Integral.

SphericalTransformIter* sc::IntegralV3::new_spherical_transform_iter (int l, int inv = 0, int subl = -1) [virtual]

Return a SphericalTransformIter object. The caller is responsible for freeing the object.

Implements sc::Integral.

Ref<OneBodyInt> sc::IntegralV3::nuclear () [virtual]

Return a OneBodyInt that computes the nuclear repulsion integrals. Charges from the atoms on center one are used. If center two is not identical to center one, then the charges on center two are included as well.

Implements sc::Integral.

Ref<OneBodyInt> sc::IntegralV3::point_charge (const Ref< PointChargeData > & = 0) [virtual]

Return a OneBodyInt that computes the integrals for interactions with point charges.

Implements sc::Integral.

Ref<OneBodyOneCenterInt> sc::IntegralV3::point_charge1 (const Ref< PointChargeData > &) [virtual]

Return a OneBodyInt that computes the integrals for interactions with point charges.

Reimplemented from sc::Integral.

Ref<OneBodyInt> sc::IntegralV3::quadrupole (const Ref< DipoleData > & = 0) [virtual]

Return a OneBodyInt that computes electric quadrupole moment integrals. The canonical order of integrals in a set is x^2, xy, xz, y^2, yz, z^2.

Implements sc::Integral.

void sc::IntegralV3::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::Integral.

const SphericalTransform* sc::IntegralV3::spherical_transform (int l, int inv = 0, int subl = -1) [virtual]

Return a SphericalTransform object. The pointer is only valid while this Integral object is valid.

Implements sc::Integral.

Author

Generated automatically by Doxygen for MPQC from the source code.

Search for    or go to Top of page |  Section 3 |  Main Index


Version 2.3.1 SC::INTEGRALV3 (3) Sun Apr 3 2016

Powered by GSP Visit the GSP FreeBSD Man Page Interface.
Output converted with manServer 1.07.