| sc::TwoBodyMOIntsTransform(3) | MPQC | sc::TwoBodyMOIntsTransform(3) |
sc::TwoBodyMOIntsTransform - TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.
#include <transform_tbint.h>
Inherits sc::SavableState.
Inherited by sc::TwoBodyMOIntsTransform_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.
struct MOSpaces
Predefined enumerated type for the MO spaces.
TwoBodyMOIntsTransform (StateIn &)
TwoBodyMOIntsTransform (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 &)
Save the base classes (with save_data_state) and the members in the same order
that the StateIn CTOR initializes them. std::string name ()
const
Returns the name of the transform. virtual std::string type () const =0
Returns a short label which uniquely identifies the type of transform.
Ref< MemoryGrp > mem () const
Returns the MemoryGrp object. Ref< MessageGrp >
msg () const
Returns the MessageGrp object. Ref< R12IntsAcc >
ints_acc () const
Returns the integrals accumulator object. Ref< MOIndexSpace
> space1 () const
Returns MOIndexSpace object 1. Ref< MOIndexSpace >
space2 () const
Returns MOIndexSpace object 2. Ref< MOIndexSpace >
space3 () const
Returns MOIndexSpace object 3. Ref< MOIndexSpace >
space4 () const
Returns MOIndexSpace object 4. double print_percent () const
Returns the update print frequency. int batchsize () const
Returns the batchsize for each pass of the transformation. int debug ()
const
Returns the debug level. bool dynamic () const
Returns whether to use dynamic load balancing. int num_te_types ()
const
Returns the number of types of two body integrals computed. virtual const
size_t memgrp_blksize () const =0
Returns the number of bytes allocated for each ij-block of integrals of one
type in MemoryGrp. void set_top_mole (const Ref<
MolecularEnergy > &top_mole)
Specifies the top-level MolecularEnergy object to use for
checkpointing. void set_num_te_types (const int num_te_types)
Specifies how many integral types computed by TwoBodyInt to be
transformed Default is 1. void set_memory (const size_t memory)
void set_debug (int debug)
void set_dynamic (bool dynamic)
void set_print_percent (double print_percent)
virtual void compute ()=0
Computes transformed integrals. virtual void check_int_symm (double
threshold=TwoBodyMOIntsTransform::zero_integral) const
noexcept(false)=0
Check symmetry of transformed integrals. virtual void obsolete ()
Make the transform obsolete. Next call to compute() will recompute.
DistShellPair::SharedData * shell_pair_data ()
Returns a that data that must be shared between all DistShellPair
objects.
unsigned int restart_orbital () const
returns index in range of space1_ where to start the transformation void
init_vars ()
void reinit_acc ()
void alloc_mem (const size_t localmem)
void dealloc_mem ()
int compute_transform_batchsize_ (size_t mem_static, int rank_i)
void memory_report (std::ostream &os=ExEnv::out0()) const
Generates a report on memory for the transform : user-specified limits,
projected and actual use. void mospace_report (std::ostream
&os=ExEnv::out0()) const
Generates a report on MO spaces for the transform. void print_header
(std::ostream &os=ExEnv::out0()) const
Prints out standard header. void print_footer (std::ostream
&os=ExEnv::out0()) const
Prints out standard footer.
static int compute_nij (const int rank_i, const int rank_j,
const int nproc, const int me)
std::string name_
Ref< MOIntsTransformFactory > factory_
Ref< MolecularEnergy > top_mole_
Ref< MessageGrp > msg_
Ref< MemoryGrp > mem_
Ref< ThreadGrp > thr_
Ref< R12IntsAcc > ints_acc_
Ref< MOIndexSpace > space1_
Ref< MOIndexSpace > space2_
Ref< MOIndexSpace > space3_
Ref< MOIndexSpace > space4_
int num_te_types_
size_t memory_
bool dynamic_
double print_percent_
DistShellPair::SharedData spdata_
int debug_
MOIntsTransformFactory::StoreMethod ints_method_
std::string file_prefix_
size_t mem_static_
int batchsize_
int npass_
static constexpr double zero_integral = 1.0e-12
By default, integrals smaller than zero_integral are considered zero.
TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.
Check symmetry of transformed integrals.
Implemented in sc::TwoBodyMOIntsTransform_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.
Computes transformed integrals.
Implemented in sc::TwoBodyMOIntsTransform_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.
Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp. It's guaranteed to be divisible by sizeof(double).
Implemented in sc::TwoBodyMOIntsTransform_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.
Generates a report on memory for the transform : user-specified limits, projected and actual use. Assumes formatting info from ExEnv::out0().
Generates a report on MO spaces for the transform. Assumes formatting info from ExEnv::out0().
Prints out standard footer. Call at the end of compute().
Prints out standard header. Call at the beginning of compute().
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.
Returns a short label which uniquely identifies the type of transform.
Implemented in sc::TwoBodyMOIntsTransform_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.
By default, integrals smaller than zero_integral are considered zero. This constant is only used in checking integrals, not computing them.
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| Fri Dec 2 2022 | Version 2.3.1 |