sc_TwoBodyMOIntsTransform_ijxy3
Twobodymointstransform_ijxy computes (ij|xy) integrals using parallel integrals-direct ao->mo transformation.
Usage
Inherits sc::TwoBodyMOIntsTransform.
Public Member Functions
TwoBodyMOIntsTransform_ijxy (StateIn
&)
TwoBodyMOIntsTransform_ijxy (const
std::string
&name,
const
Ref<
MOIntsTransformFactory
>
&factory,
const
Ref<
MOIndexSpace
>
&space1,
const
Ref<
MOIndexSpace
>
&space2,
const
Ref<
MOIndexSpace
>
&space3,
const
Ref<
MOIndexSpace
>
&space4)
void save_data_state
(StateOut
&)
Implementation of
TwoBodyMOIntsTransform::type()
const
size_t
memgrp_blksize
()
const
Returns the
number
of
bytes
allocated
for
each
ij-block
of
integrals
of
one
type
in
MemoryGrp.
void
compute
()
Detailed Description
TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation.
Member Function Documentation
void sc::TwoBodyMOIntsTransform_ijxy::check_int_symm (double threshold = TwoBodyMOIntsTransform::zero_integral) const [virtual], [noexcept]
Check symmetry of transformed integrals.
Implements sc::TwoBodyMOIntsTransform.
void sc::TwoBodyMOIntsTransform_ijxy::compute () [virtual]
Computes transformed integrals.
Implements sc::TwoBodyMOIntsTransform.
const size_t sc::TwoBodyMOIntsTransform_ijxy::memgrp_blksize () const [virtual]
Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp.
Implements sc::TwoBodyMOIntsTransform.
void sc::TwoBodyMOIntsTransform_ijxy::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::SavableState.
std::string sc::TwoBodyMOIntsTransform_ijxy::type () const [inline], [virtual]
Implementation of TwoBodyMOIntsTransform::type()
Implements sc::TwoBodyMOIntsTransform.
History
- Debian 12 (Bookworm): the text shown here
- Debian 11 (Bullseye)
- Debian 6.0 (Squeeze)
- Debian 5.0 (Lenny)
- Debian 4.0 (Etch)