.TH "sc::IntegralCints" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*- .ad l .nh .SH NAME sc::IntegralCints \- \fBIntegralCints\fP computes integrals between Gaussian basis functions\&. .SH SYNOPSIS .br .PP .PP \fC#include \fP .PP Inherits \fBsc::Integral\fP\&. .SS "Public Member Functions" .in +1c .ti -1c .RI "\fBIntegralCints\fP (const \fBRef\fP< \fBGaussianBasisSet\fP > &b1=0, const \fBRef\fP< \fBGaussianBasisSet\fP > &b2=0, const \fBRef\fP< \fBGaussianBasisSet\fP > &b3=0, const \fBRef\fP< \fBGaussianBasisSet\fP > &b4=0)" .br .ti -1c .RI "\fBIntegralCints\fP (\fBStateIn\fP &)" .br .ti -1c .RI "\fBIntegralCints\fP (const \fBRef\fP< \fBKeyVal\fP > &)" .br .ti -1c .RI "void \fBsave_data_state\fP (\fBStateOut\fP &)" .br .RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. " .ti -1c .RI "\fBIntegral\fP * \fBclone\fP ()" .br .RI "Clones the given \fBIntegral\fP factory\&. The new factory may need to have set_basis and set_storage to be called on it\&. " .ti -1c .RI "size_t \fBstorage_required_eri\fP (const \fBRef\fP< \fBGaussianBasisSet\fP > &b1, const \fBRef\fP< \fBGaussianBasisSet\fP > &b2=0, const \fBRef\fP< \fBGaussianBasisSet\fP > &b3=0, const \fBRef\fP< \fBGaussianBasisSet\fP > &b4=0)" .br .RI "Returns how much storage will be needed to initialize a two-body integrals evaluator for electron repulsion integrals\&. " .ti -1c .RI "size_t \fBstorage_required_grt\fP (const \fBRef\fP< \fBGaussianBasisSet\fP > &b1, const \fBRef\fP< \fBGaussianBasisSet\fP > &b2=0, const \fBRef\fP< \fBGaussianBasisSet\fP > &b3=0, const \fBRef\fP< \fBGaussianBasisSet\fP > &b4=0)" .br .RI "Returns how much storage will be needed to initialize a two-body integrals evaluator for linear R12 integrals\&. " .ti -1c .RI "\fBCartesianIter\fP * \fBnew_cartesian_iter\fP (int)" .br .RI "Return a \fBCartesianIter\fP object\&. " .ti -1c .RI "\fBRedundantCartesianIter\fP * \fBnew_redundant_cartesian_iter\fP (int)" .br .RI "Return a \fBRedundantCartesianIter\fP object\&. " .ti -1c .RI "\fBRedundantCartesianSubIter\fP * \fBnew_redundant_cartesian_sub_iter\fP (int)" .br .RI "Return a \fBRedundantCartesianSubIter\fP object\&. " .ti -1c .RI "\fBSphericalTransformIter\fP * \fBnew_spherical_transform_iter\fP (int l, int inv=0, int subl=\-1)" .br .RI "Return a \fBSphericalTransformIter\fP object\&. " .ti -1c .RI "const \fBSphericalTransform\fP * \fBspherical_transform\fP (int l, int inv=0, int subl=\-1)" .br .RI "Return a \fBSphericalTransform\fP object\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyInt\fP > \fBoverlap\fP ()" .br .RI "Return a \fBOneBodyInt\fP that computes the overlap\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyInt\fP > \fBkinetic\fP ()" .br .RI "Return a \fBOneBodyInt\fP that computes the kinetic energy\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyInt\fP > \fBpoint_charge\fP (const \fBRef\fP< \fBPointChargeData\fP > &=0)" .br .RI "Return a \fBOneBodyInt\fP that computes the integrals for interactions with point charges\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyInt\fP > \fBnuclear\fP ()" .br .RI "Return a \fBOneBodyInt\fP that computes the nuclear repulsion integrals\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyInt\fP > \fBhcore\fP ()" .br .RI "Return a \fBOneBodyInt\fP that computes the core Hamiltonian integrals\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyInt\fP > \fBefield_dot_vector\fP (const \fBRef\fP< \fBEfieldDotVectorData\fP > &=0)" .br .RI "Return a \fBOneBodyInt\fP that computes the electric field integrals dotted with a given vector\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyInt\fP > \fBdipole\fP (const \fBRef\fP< \fBDipoleData\fP > &=0)" .br .RI "Return a \fBOneBodyInt\fP that computes electric dipole moment integrals\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyInt\fP > \fBquadrupole\fP (const \fBRef\fP< \fBDipoleData\fP > &=0)" .br .RI "Return a \fBOneBodyInt\fP that computes electric quadrupole moment integrals\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyDerivInt\fP > \fBoverlap_deriv\fP ()" .br .RI "Return a \fBOneBodyDerivInt\fP that computes overlap derivatives\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyDerivInt\fP > \fBkinetic_deriv\fP ()" .br .RI "Return a \fBOneBodyDerivInt\fP that computes kinetic energy derivatives\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyDerivInt\fP > \fBnuclear_deriv\fP ()" .br .RI "Return a \fBOneBodyDerivInt\fP that computes nuclear repulsion derivatives\&. " .ti -1c .RI "\fBRef\fP< \fBOneBodyDerivInt\fP > \fBhcore_deriv\fP ()" .br .RI "Return a \fBOneBodyDerivInt\fP that computes core Hamiltonian derivatives\&. " .ti -1c .RI "\fBRef\fP< \fBTwoBodyInt\fP > \fBelectron_repulsion\fP ()" .br .RI "Return a \fBTwoBodyInt\fP that computes electron repulsion integrals\&. " .ti -1c .RI "\fBRef\fP< \fBTwoBodyInt\fP > \fBgrt\fP ()" .br .RI "Return a \fBTwoBodyInt\fP that computes two-electron integrals specific to linear R12 methods\&. " .ti -1c .RI "\fBRef\fP< \fBTwoBodyDerivInt\fP > \fBelectron_repulsion_deriv\fP ()" .br .RI "Return a \fBTwoBodyDerivInt\fP that computes electron repulsion derivatives\&. " .ti -1c .RI "void \fBset_basis\fP (const \fBRef\fP< \fBGaussianBasisSet\fP > &b1, const \fBRef\fP< \fBGaussianBasisSet\fP > &b2=0, const \fBRef\fP< \fBGaussianBasisSet\fP > &b3=0, const \fBRef\fP< \fBGaussianBasisSet\fP > &b4=0)" .br .RI "Set the basis set for each center\&. " .in -1c .SS "Additional Inherited Members" .SH "Detailed Description" .PP \fBIntegralCints\fP computes integrals between Gaussian basis functions\&. .SH "Member Function Documentation" .PP .SS "\fBRef\fP<\fBOneBodyInt\fP> sc::IntegralCints::dipole (const \fBRef\fP< \fBDipoleData\fP > & = \fC0\fP)\fC [virtual]\fP" .PP Return a \fBOneBodyInt\fP that computes electric dipole moment integrals\&. The canonical order of integrals in a set is x, y, z\&. .PP Implements \fBsc::Integral\fP\&. .SS "\fBRef\fP<\fBTwoBodyInt\fP> sc::IntegralCints::grt ()\fC [virtual]\fP" .PP Return a \fBTwoBodyInt\fP that computes two-electron integrals specific to linear R12 methods\&. According to the convention in the literature, 'g' stands for electron repulsion integral, 'r' for the integral of r12 operator, and 't' for the commutator integrals\&. Implementation for this kind of \fBTwoBodyInt\fP is optional\&. .PP Reimplemented from \fBsc::Integral\fP\&. .SS "\fBCartesianIter\fP* sc::IntegralCints::new_cartesian_iter (int)\fC [virtual]\fP" .PP Return a \fBCartesianIter\fP object\&. The caller is responsible for freeing the object\&. .PP Implements \fBsc::Integral\fP\&. .SS "\fBRedundantCartesianIter\fP* sc::IntegralCints::new_redundant_cartesian_iter (int)\fC [virtual]\fP" .PP Return a \fBRedundantCartesianIter\fP object\&. The caller is responsible for freeing the object\&. .PP Implements \fBsc::Integral\fP\&. .SS "\fBRedundantCartesianSubIter\fP* sc::IntegralCints::new_redundant_cartesian_sub_iter (int)\fC [virtual]\fP" .PP Return a \fBRedundantCartesianSubIter\fP object\&. The caller is responsible for freeing the object\&. .PP Implements \fBsc::Integral\fP\&. .SS "\fBSphericalTransformIter\fP* sc::IntegralCints::new_spherical_transform_iter (int l, int inv = \fC0\fP, int subl = \fC\-1\fP)\fC [virtual]\fP" .PP Return a \fBSphericalTransformIter\fP object\&. The caller is responsible for freeing the object\&. .PP Implements \fBsc::Integral\fP\&. .SS "\fBRef\fP<\fBOneBodyInt\fP> sc::IntegralCints::nuclear ()\fC [virtual]\fP" .PP Return a \fBOneBodyInt\fP 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\&. .br .PP Implements \fBsc::Integral\fP\&. .SS "\fBRef\fP<\fBOneBodyInt\fP> sc::IntegralCints::quadrupole (const \fBRef\fP< \fBDipoleData\fP > & = \fC0\fP)\fC [virtual]\fP" .PP Return a \fBOneBodyInt\fP that computes electric quadrupole moment integrals\&. The canonical order of integrals in a set is x^2, xy, xz, y^2, yz, z^2\&. .PP Implements \fBsc::Integral\fP\&. .SS "void sc::IntegralCints::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP" .PP Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. This must be implemented by the derived class if the class has data\&. .PP Reimplemented from \fBsc::Integral\fP\&. .SS "const \fBSphericalTransform\fP* sc::IntegralCints::spherical_transform (int l, int inv = \fC0\fP, int subl = \fC\-1\fP)\fC [virtual]\fP" .PP Return a \fBSphericalTransform\fP object\&. The pointer is only valid while this \fBIntegral\fP object is valid\&. .PP Implements \fBsc::Integral\fP\&. .SH "Author" .PP Generated automatically by Doxygen for MPQC from the source code\&.