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////////////////////////////////////////////////////////////////////////////////////// | ||
// This file is distributed under the University of Illinois/NCSA Open Source License. | ||
// See LICENSE file in top directory for details. | ||
// | ||
// Copyright (c) 2023 QMCPACK developers. | ||
// | ||
// File developed by: Ye Luo, [email protected], Argonne National Laboratory | ||
// | ||
// File created by: Ye Luo, [email protected], Argonne National Laboratory | ||
////////////////////////////////////////////////////////////////////////////////////// | ||
// -*- C++ -*- | ||
#ifndef QMCPLUSPLUS_SIZELIMITEDDATAQUEUE_H | ||
#define QMCPLUSPLUS_SIZELIMITEDDATAQUEUE_H | ||
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#include <deque> | ||
#include <array> | ||
#include <cassert> | ||
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namespace qmcplusplus | ||
{ | ||
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/** collect data with a history limit. | ||
* data stored in std::deque<std::array<T, NUM_FIELDS>> | ||
*/ | ||
template<typename T, size_t NUM_FIELDS> | ||
class SizeLimitedDataQueue | ||
{ | ||
public: | ||
struct HistoryElement | ||
{ | ||
T weight; | ||
std::array<T, NUM_FIELDS> properties; | ||
}; | ||
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using value_type = HistoryElement; | ||
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SizeLimitedDataQueue(size_t size_limit) : size_limit_(size_limit) {} | ||
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/// add a new record | ||
void push(const value_type& val) | ||
{ | ||
if (data.size() == size_limit_) | ||
data.pop_front(); | ||
assert(data.size() < size_limit_); | ||
data.push_back(val); | ||
} | ||
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/// add a new record | ||
void push(value_type&& val) | ||
{ | ||
if (data.size() == size_limit_) | ||
data.pop_front(); | ||
assert(data.size() < size_limit_); | ||
data.push_back(val); | ||
} | ||
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/// return weighted average | ||
auto weighted_avg() const | ||
{ | ||
std::array<T, NUM_FIELDS> avg; | ||
std::fill(avg.begin(), avg.end(), T(0)); | ||
T weight_sum = 0; | ||
for (auto& element : data) | ||
{ | ||
weight_sum += element.weight; | ||
for (size_t i = 0; i < NUM_FIELDS; i++) | ||
avg[i] += element.properties[i] * element.weight; | ||
} | ||
for (size_t i = 0; i < NUM_FIELDS; i++) | ||
avg[i] /= weight_sum; | ||
return avg; | ||
} | ||
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/// return the number of records | ||
auto size() const { return data.size(); } | ||
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private: | ||
std::deque<value_type> data; | ||
const size_t size_limit_; | ||
}; | ||
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} // namespace qmcplusplus | ||
#endif |
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////////////////////////////////////////////////////////////////////////////////////// | ||
// This file is distributed under the University of Illinois/NCSA Open Source License. | ||
// See LICENSE file in top directory for details. | ||
// | ||
// Copyright (c) 2023 QMCPACK developers. | ||
// | ||
// File developed by: Ye Luo, [email protected], Argonne National Laboratory | ||
// | ||
// File created by: Ye Luo, [email protected], Argonne National Laboratory | ||
////////////////////////////////////////////////////////////////////////////////////// | ||
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#include "catch.hpp" | ||
#include "SizeLimitedDataQueue.hpp" | ||
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namespace qmcplusplus | ||
{ | ||
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TEST_CASE("SizeLimitedDataQueue", "[estimators]") | ||
{ | ||
SizeLimitedDataQueue<double, 1> weight_and_energy(3); | ||
CHECK(weight_and_energy.size() == 0); | ||
{ | ||
weight_and_energy.push({1.0, {2.0}}); | ||
CHECK(weight_and_energy.size() == 1); | ||
auto avg = weight_and_energy.weighted_avg(); | ||
CHECK(Approx(avg[0]) == 2.0); | ||
} | ||
{ | ||
weight_and_energy.push({3.0, {1.0}}); | ||
CHECK(weight_and_energy.size() == 2); | ||
auto avg = weight_and_energy.weighted_avg(); | ||
CHECK(Approx(avg[0]) == 1.25); | ||
} | ||
{ | ||
SizeLimitedDataQueue<double, 1>::HistoryElement temp{0.5, {3.0}}; | ||
weight_and_energy.push(std::move(temp)); | ||
CHECK(weight_and_energy.size() == 3); | ||
auto avg = weight_and_energy.weighted_avg(); | ||
CHECK(Approx(avg[0]) == 1.444444444); | ||
} | ||
{ | ||
weight_and_energy.push({0.5, {3.0}}); | ||
CHECK(weight_and_energy.size() == 3); | ||
auto avg = weight_and_energy.weighted_avg(); | ||
CHECK(Approx(avg[0]) == 1.5); | ||
} | ||
} | ||
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} // namespace qmcplusplus |
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////////////////////////////////////////////////////////////////////////////////////// | ||
// This file is distributed under the University of Illinois/NCSA Open Source License. | ||
// See LICENSE file in top directory for details. | ||
// | ||
// Copyright (c) 2023 QMCPACK developers. | ||
// | ||
// File developed by: Ye Luo, [email protected], Argonne National Laboratory | ||
// | ||
// File created by: Ye Luo, [email protected], Argonne National Laboratory | ||
////////////////////////////////////////////////////////////////////////////////////// | ||
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#include <cassert> | ||
#include "DMCRefEnergy.h" | ||
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namespace qmcplusplus | ||
{ | ||
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using FullPrecReal = DMCRefEnergy::FullPrecReal; | ||
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DMCRefEnergy::DMCRefEnergy(DMCRefEnergyScheme scheme, size_t history_limit) | ||
: scheme_(scheme), energy_and_variance_(history_limit) | ||
{} | ||
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std::tuple<FullPrecReal, FullPrecReal> DMCRefEnergy::getEnergyVariance() const | ||
{ | ||
if (scheme_ == DMCRefEnergyScheme::LIMITED_HISTORY) | ||
{ | ||
auto avg = energy_and_variance_.weighted_avg(); | ||
return {avg[ENERGY], avg[VARIANCE]}; | ||
} | ||
else | ||
return {energy_hist_.mean(), variance_hist_.mean()}; | ||
} | ||
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void DMCRefEnergy::pushWeightEnergyVariance(FullPrecReal weight, FullPrecReal ene, FullPrecReal var) | ||
{ | ||
if (scheme_ == DMCRefEnergyScheme::LIMITED_HISTORY) | ||
energy_and_variance_.push({weight, {ene, var}}); | ||
else | ||
{ | ||
energy_hist_(ene); | ||
variance_hist_(var); | ||
} | ||
} | ||
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size_t DMCRefEnergy::count() const | ||
{ | ||
if (scheme_ == DMCRefEnergyScheme::LIMITED_HISTORY) | ||
return energy_and_variance_.size(); | ||
else | ||
{ | ||
assert(energy_hist_.count() == variance_hist_.count()); | ||
return energy_hist_.count(); | ||
} | ||
} | ||
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} // namespace qmcplusplus |
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////////////////////////////////////////////////////////////////////////////////////// | ||
// This file is distributed under the University of Illinois/NCSA Open Source License. | ||
// See LICENSE file in top directory for details. | ||
// | ||
// Copyright (c) 2023 QMCPACK developers. | ||
// | ||
// File developed by: Ye Luo, [email protected], Argonne National Laboratory | ||
// | ||
// File created by: Ye Luo, [email protected], Argonne National Laboratory | ||
////////////////////////////////////////////////////////////////////////////////////// | ||
// -*- C++ -*- | ||
#ifndef QMCPLUSPLUS_DMCREFENERGY_H | ||
#define QMCPLUSPLUS_DMCREFENERGY_H | ||
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#include <tuple> | ||
#include <Configuration.h> | ||
#include <Estimators/SizeLimitedDataQueue.hpp> | ||
#include <Estimators/accumulators.h> | ||
#include "DMCRefEnergyScheme.h" | ||
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namespace qmcplusplus | ||
{ | ||
/** Handle updating Eref used for calculating the trial energy. | ||
*/ | ||
class DMCRefEnergy | ||
{ | ||
public: | ||
using FullPrecReal = QMCTraits::FullPrecRealType; | ||
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enum DataLayout | ||
{ | ||
ENERGY = 0, | ||
VARIANCE, | ||
DATA_SIZE | ||
}; | ||
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private: | ||
/// scheme | ||
DMCRefEnergyScheme scheme_; | ||
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// legacy scheme data | ||
///a simple accumulator for energy | ||
accumulator_set<FullPrecReal> energy_hist_; | ||
///a simple accumulator for variance | ||
accumulator_set<FullPrecReal> variance_hist_; | ||
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// limited memory scheme data | ||
SizeLimitedDataQueue<FullPrecReal, DataLayout::DATA_SIZE> energy_and_variance_; | ||
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public: | ||
DMCRefEnergy(DMCRefEnergyScheme scheme, size_t history_limit); | ||
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/// return energy and variance | ||
std::tuple<FullPrecReal, FullPrecReal> getEnergyVariance() const; | ||
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/// record weight, energy and variance. | ||
void pushWeightEnergyVariance(FullPrecReal weight, FullPrecReal ene, FullPrecReal var); | ||
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/// return record count. | ||
size_t count() const; | ||
}; | ||
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} // namespace qmcplusplus | ||
#endif |
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