#include <obint.h>
Inheritance diagram for sc::OneBodyDerivInt:
Public Member Functions | |
OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b) | |
OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2) | |
int | nbasis () const |
Return the number of basis functions on center one. | |
int | nbasis1 () const |
Return the number of basis functions on the center one. | |
int | nbasis2 () const |
Return the number of basis functions on the center two. | |
int | nshell () const |
Return the number of shells on center one. | |
int | nshell1 () const |
Return the number of shells on center one. | |
int | nshell2 () const |
Return the number of shells on center two. | |
Ref< GaussianBasisSet > | basis () |
Return the basis set on center one. | |
Ref< GaussianBasisSet > | basis1 () |
Return the basis set on center one. | |
Ref< GaussianBasisSet > | basis2 () |
Return the basis set on center two. | |
const double * | buffer () const |
The computed shell integrals will be put in the buffer returned by this member. | |
virtual void | compute_shell (int ish, int jsh, DerivCenters &)=0 |
Compute the derivative integrals and place the result in the buffer returned by buffer(). | |
virtual void | compute_shell (int ish, int jsh, int center)=0 |
Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer(). | |
Protected Attributes | |
Integral * | integral_ |
Ref< GaussianBasisSet > | bs1 |
Ref< GaussianBasisSet > | bs2 |
double * | buffer_ |
const double* sc::OneBodyDerivInt::buffer | ( | ) | const |
The computed shell integrals will be put in the buffer returned by this member.
virtual void sc::OneBodyDerivInt::compute_shell | ( | int | ish, | |
int | jsh, | |||
DerivCenters & | ||||
) | [pure virtual] |
Compute the derivative integrals and place the result in the buffer returned by buffer().
Implemented in sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.
virtual void sc::OneBodyDerivInt::compute_shell | ( | int | ish, | |
int | jsh, | |||
int | center | |||
) | [pure virtual] |
Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer().
Implemented in sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.