32 #ifndef _chemistry_qc_mbptr12_transformtbint_h
33 #define _chemistry_qc_mbptr12_transformtbint_h
36 #include <util/ref/ref.h>
37 #include <util/class/scexception.h>
38 #include <chemistry/qc/basis/distshpair.h>
39 #include <chemistry/qc/mbptr12/r12ia.h>
40 #include <chemistry/qc/mbptr12/moindexspace.h>
41 #include <chemistry/qc/mbptr12/transform_factory.h>
47 class MOIntsTransformFactory;
56 virtual void init_acc() = 0;
59 virtual distsize_t compute_transform_dynamic_memory_(
int ni)
const = 0;
65 #if __cplusplus >= 201103L
70 double zero_integral = 1.0e-12;
73 enum {Space1, Space2, Space3, Space4};
94 double print_percent_;
98 std::string file_prefix_;
114 void alloc_mem(
const size_t localmem);
120 int compute_transform_batchsize_(
size_t mem_static,
int rank_i);
123 static int compute_nij(
const int rank_i,
const int rank_j,
const int nproc,
const int me);
152 std::string
name()
const {
return name_;}
154 virtual std::string
type()
const =0;
191 void set_memory(
const size_t memory);
192 void set_debug(
int debug) { debug_ = debug; }
193 void set_dynamic(
bool dynamic) { dynamic_ = dynamic; }
194 void set_print_percent(
double print_percent) { print_percent_ = print_percent; }
This is used to store data that must be shared between all cooperating shell pairs.
Definition: distshpair.h:52
This is thrown when a situations arises that should be impossible.
Definition: scexception.h:87
A template class that maintains references counts.
Definition: ref.h:332
Base class for objects that can save/restore state.
Definition: state.h:46
Restores objects that derive from SavableState.
Definition: statein.h:70
Serializes objects that derive from SavableState.
Definition: stateout.h:61
TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO...
Definition: transform_tbint.h:52
DistShellPair::SharedData * shell_pair_data()
Returns a that data that must be shared between all DistShellPair objects.
Definition: transform_tbint.h:205
std::string name() const
Returns the name of the transform.
Definition: transform_tbint.h:152
bool dynamic() const
Returns whether to use dynamic load balancing.
unsigned int restart_orbital() const
returns index in range of space1_ where to start the transformation
Ref< MOIndexSpace > space1() const
Returns MOIndexSpace object 1.
double print_percent() const
Returns the update print frequency.
Ref< MOIndexSpace > space2() const
Returns MOIndexSpace object 2.
Ref< MessageGrp > msg() const
Returns the MessageGrp object.
int debug() const
Returns the debug level.
int batchsize() const
Returns the batchsize for each pass of the transformation.
Ref< MemoryGrp > mem() const
Returns the MemoryGrp object.
void set_top_mole(const Ref< MolecularEnergy > &top_mole)
Specifies the top-level MolecularEnergy object to use for checkpointing.
Definition: transform_tbint.h:186
void set_num_te_types(const int num_te_types)
Specifies how many integral types computed by TwoBodyInt to be transformed Default is 1.
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 save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
void memory_report(std::ostream &os=ExEnv::out0()) const
Generates a report on memory for the transform : user-specified limits, projected and actual use.
int num_te_types() const
Returns the number of types of two body integrals computed.
void print_header(std::ostream &os=ExEnv::out0()) const
Prints out standard header.
virtual void compute()=0
Computes transformed integrals.
void print_footer(std::ostream &os=ExEnv::out0()) const
Prints out standard footer.
void mospace_report(std::ostream &os=ExEnv::out0()) const
Generates a report on MO spaces for the transform.
virtual void obsolete()
Make the transform obsolete. Next call to compute() will recompute.
Ref< R12IntsAcc > ints_acc() const
Returns the integrals accumulator object.
Ref< MOIndexSpace > space3() const
Returns MOIndexSpace object 3.
virtual void check_int_symm(double threshold=TwoBodyMOIntsTransform::zero_integral) const =0
Check symmetry of transformed integrals.
Ref< MOIndexSpace > space4() const
Returns MOIndexSpace object 4.
virtual std::string type() const =0
Returns a short label which uniquely identifies the type of transform.
Predefined enumerated type for the MO spaces.
Definition: transform_tbint.h:72