1#ifndef SRC_APPS_CHEM_EXCHANGEOPERATOR_H_
2#define SRC_APPS_CHEM_EXCHANGEOPERATOR_H_
16template<
typename T, std::
size_t NDIM>
32 double t1 = double(mul1_timer) * 0.001;
33 double t2 = double(apply_timer) * 0.001;
34 double t3 = double(mul2_timer) * 0.001;
38 if (world.
rank() == 0) {
39 printf(
" cpu time spent in multiply1 %8.2fs\n", t1);
40 printf(
" cpu time spent in apply %8.2fs\n", t2);
41 printf(
" cpu time spent in multiply2 %8.2fs\n", t3);
64 mo_bra =
copy(world, bra);
65 mo_ket =
copy(world, ket);
68 std::string
info()
const {
return "K";}
106 vecfuncT K_macrotask_efficient(
const vecfuncT& vket,
const double mul_tol = 0.0)
const;
109 vecfuncT K_macrotask_efficient_row(
const vecfuncT& vket,
const double mul_tol = 0.0)
const;
112 vecfuncT K_small_memory(
const vecfuncT& vket,
const double mul_tol = 0.0)
const;
115 vecfuncT K_large_memory(
const vecfuncT& vket,
const double mul_tol = 0.0)
const;
119 const vecfuncT& vket, std::shared_ptr<real_convolution_3d> poisson,
120 const bool symmetric,
const double mul_tol = 0.0);
123 inline bool printprogress()
const {
return (printlevel>=4) and (not (printdebug()));}
129 bool symmetric_ =
false;
140 double mul_tol = 1.e-7;
141 bool symmetric =
false;
153 bool symmetric =
false;
156 const std::string policy)
const override {
158 partitionT partition1 = do_1d_partition(vsize1, policy);
159 partitionT partition2 = do_1d_partition(vsize2, policy);
161 for (
auto i = partition1.begin(); i != partition1.end(); ++i) {
163 for (
auto j = i; j != partition1.end(); ++j) {
164 Batch batch(i->first.input[0], j->first.input[0], _);
165 double priority=compute_priority(batch);
166 result.push_back(std::make_pair(batch,priority));
169 for (
auto j = partition2.begin(); j != partition2.end(); ++j) {
170 Batch batch(i->first.input[0], j->first.input[0], _);
171 double priority=compute_priority(batch);
172 result.push_back(std::make_pair(batch,priority));
184 long nrow = batch.
input[0].size();
185 long ncol = batch.
input[1].size();
186 return double(nrow * ncol);
192 : nresult(nresult),
lo(
lo), mul_tol(mul_tol), symmetric(symmetric) {
198 typedef std::tuple<const std::vector<Function<T, NDIM>>&,
199 const std::vector<Function<T, NDIM>>&,
202 using resultT = std::vector<Function<T, NDIM>>;
207 std::size_t n = std::get<0>(argtuple).size();
208 resultT result = zero_functions_compressed<T, NDIM>(world, n);
212 std::vector<Function<T, NDIM>>
217 World& world = vf_batch.front().world();
218 resultT Kf = zero_functions_compressed<T, NDIM>(world, nresult);
220 bool diagonal_block = batch.input[0] == batch.input[1];
221 auto& bra_range = batch.input[1];
222 auto& vf_range = batch.input[0];
224 if (vf_range.is_full_size()) vf_range.end = vf_batch.size();
225 if (bra_range.is_full_size()) bra_range.end = bra_batch.size();
230 if (symmetric and diagonal_block) {
231 auto ket_batch = bra_range.copy_batch(vket);
232 vecfuncT resultcolumn = compute_diagonal_batch_in_symmetric_matrix(world, ket_batch, bra_batch,
235 for (
int i = vf_range.begin; i < vf_range.end; ++i){
236 Kf[i] += resultcolumn[i - vf_range.begin];}
238 }
else if (symmetric and not diagonal_block) {
239 auto[resultcolumn, resultrow]=compute_offdiagonal_batch_in_symmetric_matrix(world, vket, bra_batch,
242 for (
int i = bra_range.begin; i < bra_range.end; ++i){
243 Kf[i] += resultcolumn[i - bra_range.begin];}
244 for (
int i = vf_range.begin; i < vf_range.end; ++i){
245 Kf[i] += resultrow[i - vf_range.begin];}
247 auto ket_batch = bra_range.copy_batch(vket);
248 vecfuncT resultcolumn = compute_batch_in_asymmetric_matrix(world, ket_batch, bra_batch, vf_batch);
249 for (
int i = vf_range.begin; i < vf_range.end; ++i)
250 Kf[i] += resultcolumn[i - vf_range.begin];
267 double mul_tol = 0.0;
268 double symmetric =
true;
285 double mul_tol = 0.0;
286 double symmetric =
false;
299 std::pair<vecfuncT, vecfuncT> compute_offdiagonal_batch_in_symmetric_matrix(
World& subworld,
310 double mul_tol = 1.e-7;
311 bool symmetric =
false;
323 : nresult(nresult),
lo(
lo), mul_tol(mul_tol) {
325 name=
"MacroTaskExchangeRow";
329 typedef std::tuple<const std::vector<Function<T, NDIM>>&,
330 const std::vector<Function<T, NDIM>>&,
333 using resultT = std::vector<Function<T, NDIM>>;
338 std::size_t n = std::get<0>(argtuple).size();
339 resultT result = zero_functions_compressed<T, NDIM>(world, n);
344 std::vector<Function<T, NDIM>>
350 World& world = vket.front().world();
353 resultT Kf = zero_functions_compressed<T, NDIM>(world, 1);
354 vecfuncT psif = zero_functions_compressed<T,NDIM>(world, mo_bra.
size());
360 MADNESS_CHECK_THROW(vket.size()==1,
"out-of-bounds error in Exchange::MacroTaskExchangeRow::operator()");
361 size_t min_tile = 10;
362 size_t ntile = std::min(mo_bra.size(), min_tile);
364 for (
size_t ilo=0; ilo<mo_bra.size(); ilo+=ntile){
366 size_t iend = std::min(ilo+ntile,mo_bra.size());
367 vecfuncT tmp_mo_bra(mo_bra.begin()+ilo,mo_bra.begin()+iend);
368 auto tmp_psif =
mul_sparse(world, vket[i], tmp_mo_bra, mul_tol);
371 mul1_timer += long((cpu1 - cpu0) * 1000l);
374 tmp_psif =
apply(world, *poisson.get(), tmp_psif);
377 apply_timer += long((cpu1 - cpu0) * 1000l);
380 vecfuncT tmp_mo_ket(mo_ket.begin()+ilo,mo_ket.begin()+iend);
381 auto tmp_Kf =
dot(world, tmp_mo_ket, tmp_psif);
383 mul2_timer += long((cpu1 - cpu0) * 1000l);
Operators for the molecular HF and DFT code.
a batch consists of a 2D-input batch and a 1D-output batch: K-batch <- (I-batch, J-batch)
Definition macrotaskpartitioner.h:124
std::vector< Batch_1D > input
Definition macrotaskpartitioner.h:127
custom partitioning for the exchange operator in exchangeoperator.h
Definition exchangeoperator.h:314
MacroTaskPartitionerRow()
Definition exchangeoperator.h:316
Definition exchangeoperator.h:306
resultT allocator(World &world, const argtupleT &argtuple) const
Definition exchangeoperator.h:337
std::vector< Function< T, NDIM > > operator()(const std::vector< Function< T, NDIM > > &vket, const std::vector< Function< T, NDIM > > &mo_bra, const std::vector< Function< T, NDIM > > &mo_ket)
compute exchange row-wise for a fixed orbital phi_i of vket
Definition exchangeoperator.h:345
MacroTaskExchangeRow(const long nresult, const double lo, const double mul_tol)
Definition exchangeoperator.h:322
long nresult
Definition exchangeoperator.h:308
std::tuple< const std::vector< Function< T, NDIM > > &, const std::vector< Function< T, NDIM > > &, const std::vector< Function< T, NDIM > > & > argtupleT
Definition exchangeoperator.h:331
std::vector< Function< T, NDIM > > resultT
Definition exchangeoperator.h:333
custom partitioning for the exchange operator in exchangeoperator.h
Definition exchangeoperator.h:147
double compute_priority(const Batch &batch) const override
compute the priority of this task for non-dumb scheduling
Definition exchangeoperator.h:182
MacroTaskPartitionerExchange(const bool symmetric)
Definition exchangeoperator.h:149
partitionT do_partitioning(const std::size_t &vsize1, const std::size_t &vsize2, const std::string policy) const override
override this if you want your own partitioning
Definition exchangeoperator.h:155
Definition exchangeoperator.h:136
vecfuncT compute_diagonal_batch_in_symmetric_matrix(World &subworld, const vecfuncT &ket_batch, const vecfuncT &bra_batch, const vecfuncT &vf_batch) const
compute a batch of the exchange matrix, with identical ranges, exploiting the matrix symmetry
Definition exchangeoperator.h:262
MacroTaskExchangeSimple(const long nresult, const double lo, const double mul_tol, const bool symmetric)
Definition exchangeoperator.h:191
long nresult
Definition exchangeoperator.h:138
std::vector< Function< T, NDIM > > resultT
Definition exchangeoperator.h:202
vecfuncT compute_batch_in_asymmetric_matrix(World &subworld, const vecfuncT &ket_batch, const vecfuncT &bra_batch, const vecfuncT &vf_batch) const
compute a batch of the exchange matrix, with non-identical ranges
Definition exchangeoperator.h:281
std::vector< Function< T, NDIM > > operator()(const std::vector< Function< T, NDIM > > &vf_batch, const std::vector< Function< T, NDIM > > &bra_batch, const std::vector< Function< T, NDIM > > &vket)
Definition exchangeoperator.h:213
std::tuple< const std::vector< Function< T, NDIM > > &, const std::vector< Function< T, NDIM > > &, const std::vector< Function< T, NDIM > > & > argtupleT
Definition exchangeoperator.h:200
resultT allocator(World &world, const argtupleT &argtuple) const
Definition exchangeoperator.h:206
Definition exchangeoperator.h:17
static std::atomic< long > mul1_timer
timing
Definition exchangeoperator.h:23
bool printtimings() const
Definition exchangeoperator.h:124
ExchangeImpl & symmetric(const bool flag)
Definition exchangeoperator.h:88
static void print_timer(World &world)
Definition exchangeoperator.h:31
ExchangeImpl & set_printlevel(const long &level)
Definition exchangeoperator.h:98
Exchange< T, NDIM >::Algorithm Algorithm
Definition exchangeoperator.h:47
static void reset_timer()
Definition exchangeoperator.h:25
vecfuncT mo_bra
is the exchange matrix symmetric? K phi_i = \sum_k \phi_k \int \phi_k \phi_i
Definition exchangeoperator.h:130
World & world
Definition exchangeoperator.h:127
std::shared_ptr< MacroTaskQ > taskq
Definition exchangeoperator.h:128
Function< T, NDIM > functionT
Definition exchangeoperator.h:18
bool is_symmetric() const
Definition exchangeoperator.h:81
ExchangeImpl & set_taskq(std::shared_ptr< MacroTaskQ > taskq1)
Definition exchangeoperator.h:83
std::vector< functionT > vecfuncT
Definition exchangeoperator.h:19
ExchangeImpl & set_algorithm(const Algorithm &alg)
Definition exchangeoperator.h:93
bool printprogress() const
Definition exchangeoperator.h:123
static std::atomic< long > apply_timer
Definition exchangeoperator.h:21
ExchangeImpl(World &world, const double lo, const double thresh)
default ctor
Definition exchangeoperator.h:51
std::string info() const
Definition exchangeoperator.h:68
bool printtimings_detail() const
Definition exchangeoperator.h:125
bool printdebug() const
Definition exchangeoperator.h:122
static auto set_poisson(World &world, const double lo, const double econv=FunctionDefaults< 3 >::get_thresh())
Definition exchangeoperator.h:70
static std::atomic< long > mul2_timer
Definition exchangeoperator.h:22
void set_bra_and_ket(const vecfuncT &bra, const vecfuncT &ket)
set the bra and ket orbital spaces, and the occupation
Definition exchangeoperator.h:63
Definition SCFOperators.h:104
Algorithm
Definition SCFOperators.h:116
@ multiworld_efficient_row
Definition SCFOperators.h:117
Function< T, NDIM > operator()(const Function< T, NDIM > &ket) const
Definition SCFOperators.h:150
std::vector< functionT > vecfuncT
Definition SCFOperators.h:110
FunctionDefaults holds default paramaters as static class members.
Definition funcdefaults.h:100
static const double & get_thresh()
Returns the default threshold.
Definition funcdefaults.h:176
A multiresolution adaptive numerical function.
Definition mra.h:139
Definition macrotaskq.h:1062
partition one (two) vectors into 1D (2D) batches.
Definition macrotaskpartitioner.h:182
std::list< std::pair< Batch, double > > partitionT
Definition macrotaskpartitioner.h:186
The Nemo class.
Definition nemo.h:326
std::shared_ptr< MacroTaskQ > taskq
Definition SCFOperators.h:70
void sum(T *buf, size_t nelem)
Inplace global sum while still processing AM & tasks.
Definition worldgop.h:872
A parallel world class.
Definition world.h:132
ProcessID rank() const
Returns the process rank in this World (same as MPI_Comm_rank()).
Definition world.h:320
ProcessID size() const
Returns the number of processes in this World (same as MPI_Comm_size()).
Definition world.h:330
WorldGopInterface & gop
Global operations.
Definition world.h:207
Declares the Cloud class for storing data and transfering them between worlds.
static double lo
Definition dirac-hatom.cc:23
std::vector< Spinor > truncate(std::vector< Spinor > arg)
Definition dirac-hatom.cc:503
Fcwf apply(World &world, real_convolution_3d &op, const Fcwf &psi)
Definition fcwf.cc:281
auto T(World &world, response_space &f) -> response_space
Definition global_functions.cc:28
Declares the macrotaskq and MacroTaskBase classes.
General header file for using MADNESS.
#define MADNESS_CHECK(condition)
Check a condition — even in a release build the condition is always evaluated so it can have side eff...
Definition madness_exception.h:182
#define MADNESS_CHECK_THROW(condition, msg)
Check a condition — even in a release build the condition is always evaluated so it can have side eff...
Definition madness_exception.h:207
Namespace for all elements and tools of MADNESS.
Definition DFParameters.h:10
static SeparatedConvolution< double, 3 > * CoulombOperatorPtr(World &world, double lo, double eps, const array_of_bools< 3 > &lattice_sum=FunctionDefaults< 3 >::get_bc().is_periodic(), int k=FunctionDefaults< 3 >::get_k())
Factory function generating separated kernel for convolution with 1/r in 3D.
Definition operator.h:1818
Function< TENSOR_RESULT_TYPE(L, R), NDIM > mul_sparse(const Function< L, NDIM > &left, const Function< R, NDIM > &right, double tol, bool fence=true)
Sparse multiplication — left and right must be reconstructed and if tol!=0 have tree of norms already...
Definition mra.h:1806
Function< TENSOR_RESULT_TYPE(T, R), NDIM > dot(World &world, const std::vector< Function< T, NDIM > > &a, const std::vector< Function< R, NDIM > > &b, bool fence=true)
Multiplies and sums two vectors of functions r = \sum_i a[i] * b[i].
Definition vmra.h:1565
std::string name(const FuncType &type, const int ex=-1)
Definition ccpairfunction.h:28
Function< T, NDIM > copy(const Function< T, NDIM > &f, const std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > &pmap, bool fence=true)
Create a new copy of the function with different distribution and optional fence.
Definition mra.h:2066
static const double thresh
Definition rk.cc:45
double cpu_time()
Definition test_list.cc:43
constexpr std::size_t NDIM
Definition testgconv.cc:54