sc_OneBodyDerivInt3
Onebodyderivint is an abstract base class for objects that compute one body derivative integrals.
Usage
Inherits sc::RefCount.
Inherited by
sc::OneBodyDerivIntCCA,
and
sc::OneBodyDerivIntV3.
Public Member Functions
OneBodyDerivInt (Integral
*,
const
Ref<
GaussianBasisSet
>
&b)
OneBodyDerivInt (Integral
*,
const
Ref<
GaussianBasisSet
>
&b1,
const
Ref<
GaussianBasisSet
>
&b2)
int nbasis
()
const
Compute the
derivative
integrals
with
respect
to
the
given
center
and
place
the
result
in
the
buffer
returned
by
buffer().
Protected Attributes
Integral *
integral_
double *
buffer_
Detailed Description
OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.
Member Function Documentation
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.
History
- Debian 12 (Bookworm): the text shown here
- Debian 11 (Bullseye)
- Debian 6.0 (Squeeze)
- Debian 5.0 (Lenny)
- Debian 4.0 (Etch)
- Debian 3.1 (Sarge)