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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,42 @@ | ||
| ////////////////////////////////////////////////////////////////////////////////////// | ||
| // This file is distributed under the University of Illinois/NCSA Open Source License. | ||
| // See LICENSE file in top directory for details. | ||
| // | ||
| // Copyright (c) 2021 QMCPACK developers. | ||
| // | ||
| // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory | ||
| // | ||
| // Some code refactored from: DensityMatrices1b.cpp | ||
| ////////////////////////////////////////////////////////////////////////////////////// | ||
|
|
||
| #include "string_utils.h" | ||
| #include "OneBodyDensityMatricesInput.h" | ||
|
|
||
| namespace qmcplusplus | ||
| { | ||
|
|
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| OneBodyDensityMatricesInput::OneBodyDensityMatricesInput(){}; | ||
| OneBodyDensityMatricesInput::OneBodyDensityMatricesInput(xmlNodePtr cur) | ||
| { | ||
| // This results in checkParticularValidity being called on OneBodyDensityMatrixInputSection | ||
| input_section_.readXML(cur); | ||
| } | ||
|
|
||
| void OneBodyDensityMatricesInput::OneBodyDensityMatrixInputSection::checkParticularValidity() | ||
| { | ||
| if (has("scale")) | ||
| { | ||
| Real scale = get<Real>("scale"); | ||
| std::cout << "SCALE is :" << scale << '\n'; | ||
| if (scale > 1.0 + 1e-10) | ||
| throw UniformCommunicateError("OneBodyDensityMatrices input: scale must be less than one"); | ||
| else if (scale < 0.0 - 1e-10) | ||
| throw UniformCommunicateError("OneBodyDensityMatrices input: scale must be greater than zero"); | ||
| } | ||
| std::string basis_str = get<std::string>("basis"); | ||
| auto basis_set_names = split(basis_str); | ||
| if (basis_set_names.size() == 0 || basis_set_names[0].size() == 0) | ||
| throw UniformCommunicateError("OneBodyDensityMatrices input: basis must have at least one sposet"); | ||
| } | ||
|
|
||
| } // namespace qmcplusplus |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,120 @@ | ||
| ////////////////////////////////////////////////////////////////////////////////////// | ||
| // This file is distributed under the University of Illinois/NCSA Open Source License. | ||
| // See LICENSE file in top directory for details. | ||
| // | ||
| // Copyright (c) 2021 QMCPACK developers. | ||
| // | ||
| // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory | ||
| // | ||
| // Some code refactored from: DensityMatrices1b.h | ||
| ////////////////////////////////////////////////////////////////////////////////////// | ||
|
|
||
| #ifndef QMCPLUSPLUS_ONE_BODY_DENSITY_MATRICES_INPUT_H | ||
| #define QMCPLUSPLUS_ONE_BODY_DENSITY_MATRICES_INPUT_H | ||
|
|
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| #include "Configuration.h" | ||
| #include "InputSection.h" | ||
|
|
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| namespace qmcplusplus | ||
| { | ||
| /** Native representation for DensityMatrices1B Estimator's inputs | ||
| */ | ||
| class OneBodyDensityMatricesInput | ||
| { | ||
| public: | ||
| enum class Integrators | ||
| { | ||
| UNIFORM_GRID, | ||
| UNIFORM, | ||
| DENSITY, | ||
| NO_INTEGRATOR | ||
| }; | ||
|
|
||
| enum class Evaluators | ||
| { | ||
| LOOP, | ||
| MATRIX, | ||
| NO_EVALUATOR | ||
| }; | ||
|
|
||
| enum class Samplings | ||
| { | ||
| VOLUME_BASED, | ||
| METROPOLIS, | ||
| NO_SAMPLING | ||
| }; | ||
|
|
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| class OneBodyDensityMatrixInputSection : public InputSection | ||
| { | ||
| public: | ||
| /** parse time definition of input parameters */ | ||
| OneBodyDensityMatrixInputSection() | ||
| { | ||
| section_name = "OneBodyDensityMatrix"; | ||
| attributes = {"name", "type"}; | ||
| parameters = {"basis", "energy_matrix", "integrator", "evaluator", "scale", | ||
| "center", "points", "samples", "warmup", "timestep", | ||
| "use_drift", "check_overlap", "check_derivatives", "acceptance_ratio", "rstats", | ||
| "normalized", "volumed_normed"}; | ||
| bools = {"energy_matrix", "use_drift", "normalized", "volume_normed", | ||
| "check_overlap", "check_derivatives", "rstats", "acceptance_ratio"}; | ||
| strings = {"name", "type", "basis", "integrator", "evaluator"}; | ||
| integers = {"points", "samples"}; | ||
| reals = {"scale", "timestep"}; | ||
| required = {"name", "basis"}; | ||
| // I'd much rather see the default defined in simple native c++ as below | ||
| } | ||
|
|
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| /** do parse time checks of input */ | ||
| void checkParticularValidity() override; | ||
| }; | ||
|
|
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| using Position = QMCTraits::PosType; | ||
| using Real = QMCTraits::FullPrecRealType; | ||
|
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| OneBodyDensityMatricesInput(); | ||
| OneBodyDensityMatricesInput(xmlNodePtr cur); | ||
|
|
||
| private: | ||
| OneBodyDensityMatrixInputSection input_section_; | ||
|
|
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| bool energy_matrix_ = false; | ||
| bool use_drift_ = false; | ||
| bool normalized_ = true; | ||
| bool volume_normalized_ = true; | ||
| bool check_overlap_ = false; | ||
| bool check_derivatives_ = false; | ||
| bool rstats_ = false; | ||
| bool acceptance_ratio_ = false; | ||
| Integrators integrator_ = Integrators::UNIFORM_GRID; | ||
| Samplings sampling_ = Samplings::VOLUME_BASED; | ||
| Evaluators evaluator_ = Evaluators::LOOP; | ||
| Real scale_ = 1.0; | ||
| Position center_ = 0.0; | ||
| Real timestep_ = 0.5; | ||
| int points_ = 10; | ||
| int samples_ = 10; | ||
| int warmup_samples_ = 30; | ||
| public: | ||
| bool get_energy_matrix() const { return energy_matrix_; } | ||
| bool get_use_drift() const { return use_drift_; } | ||
| bool get_normalized() const { return normalized_; } | ||
| bool get_volume_normalized() const { return volume_normalized_; } | ||
| bool get_check_overlap() const { return check_overlap_; } | ||
| bool get_check_derivatives() const { return check_derivatives_; } | ||
| bool get_rstats() const { return rstats_; } | ||
| bool get_acceptance_ratio() const { return acceptance_ratio_; } | ||
| Integrators get_integrator() const { return integrator_; } | ||
| Samplings get_sampling() const { return sampling_; } | ||
| Evaluators get_evaluator() const { return evaluator_; } | ||
| Real get_scale() const { return scale_; } | ||
| Position get_center() const { return center_; } | ||
| Real get_timestep() const { return timestep_; } | ||
| int get_points() const { return points_; } | ||
| int get_samples() const { return samples_; } | ||
| int get_warmup_samples() const { return warmup_samples_; } | ||
| }; | ||
|
|
||
| } // namespace qmcplusplus | ||
|
|
||
| #endif |
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