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_;
107 unsigned int restart_orbital()
const;
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);
128 void memory_report(std::ostream& os = ExEnv::out0())
const;
132 void mospace_report(std::ostream& os = ExEnv::out0())
const;
136 void print_header(std::ostream& os = ExEnv::out0())
const;
139 void print_footer(std::ostream& os = ExEnv::out0())
const;
152 std::string
name()
const {
return name_;}
154 virtual std::string type()
const =0;
171 double print_percent()
const;
173 int batchsize()
const;
177 bool dynamic()
const;
179 int num_te_types()
const;
183 virtual const size_t memgrp_blksize()
const =0;
190 void set_num_te_types(
const int num_te_types);
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; }
197 virtual void compute() = 0;
199 virtual void check_int_symm(
double threshold = TwoBodyMOIntsTransform::zero_integral)
const throw (ProgrammingError) =0;
201 virtual void obsolete();
DistShellPair::SharedData * shell_pair_data()
Returns a that data that must be shared between all DistShellPair objects.
Definition: transform_tbint.h:205
TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO...
Definition: transform_tbint.h:52
This is used to store data that must be shared between all cooperating shell pairs.
Definition: distshpair.h:52
Serializes objects that derive from SavableState.
Definition: stateout.h:61
void set_top_mole(const Ref< MolecularEnergy > &top_mole)
Specifies the top-level MolecularEnergy object to use for checkpointing.
Definition: transform_tbint.h:186
A template class that maintains references counts.
Definition: ref.h:332
Restores objects that derive from SavableState.
Definition: statein.h:70
std::string name() const
Returns the name of the transform.
Definition: transform_tbint.h:152
Predefined enumerated type for the MO spaces.
Definition: transform_tbint.h:72
Base class for objects that can save/restore state.
Definition: state.h:46