From 8f3ca48ea25e81e3e5df34b1ced624ba6de621ff Mon Sep 17 00:00:00 2001 From: gbalduzz Date: Fri, 3 Apr 2020 19:50:41 +0200 Subject: [PATCH 01/17] Implemented CT-INT solver. --- cmake/dca_config.cmake | 65 ++- include/dca/config/cmake_options.hpp | 1 - ...ation_options.hpp.in => mc_options.hpp.in} | 15 +- include/dca/linalg/lapack/magma.hpp | 30 +- .../dca/linalg/util/magma_batched_gemm.hpp | 22 +- include/dca/linalg/util/magma_queue.hpp | 34 +- .../space_transform_2D_gpu.hpp | 14 +- .../ctaux/ctaux_accumulator.hpp | 2 +- .../ctaux/ctaux_cluster_solver.hpp | 17 +- .../cluster_solver/ctaux/ctaux_walker.hpp | 25 +- .../ctint/accumulator/ctint_accumulator.hpp | 62 ++- .../ctint/ctint_cluster_solver.hpp | 510 ++++++++++++++++++ .../ctint/walker/ctint_walker_base.hpp | 31 +- .../ctint/walker/ctint_walker_cpu.hpp | 24 +- .../walker/ctint_walker_cpu_submatrix.hpp | 6 +- .../walker/ctint_walker_gpu_submatrix.hpp | 6 +- .../accumulation/sp/sp_accumulator.hpp | 87 +-- .../accumulation/sp/sp_accumulator_gpu.hpp | 63 +-- .../accumulation/tp/ndft/cached_ndft_gpu.hpp | 2 +- .../accumulation/tp/tp_accumulator.hpp | 21 +- .../accumulation/tp/tp_accumulator_gpu.hpp | 82 ++- .../shared_tools/util/accumulator.hpp | 25 +- .../ss_ct_hyb/ss_ct_hyb_cluster_solver.hpp | 2 +- .../ss_ct_hyb/ss_ct_hyb_walker.hpp | 29 +- .../walker_tools/anti_segment_tools.hpp | 2 +- .../walker_tools/full_line_tools.hpp | 2 +- .../ss_ct_hyb/walker_tools/segment_tools.hpp | 2 +- .../walker_tools/shift_segment_tools.hpp | 2 +- .../ss_hybridization_walker_routines.hpp | 6 +- .../walker_tools/swap_segment_tools.hpp | 2 +- .../stdthread_qmci_accumulator.hpp | 29 +- .../stdthread_qmci_cluster_solver.hpp | 17 +- .../dca/phys/parameters/mci_parameters.hpp | 133 ++--- include/dca/phys/parameters/parameters.hpp | 6 +- misc/wiki/Parameters.md | 14 +- .../cluster_solver/ctint/CMakeLists.txt | 36 ++ .../ctint_double_update_comparison_test.cpp | 23 +- .../cluster_solver/ctint/ctint_fe_as_test.cpp | 118 ++++ .../ctint/ctint_hund_lattice_test.cpp | 119 ++++ .../ctint/ctint_square_lattice_test.cpp | 118 ++++ .../ctint/ctint_square_lattice_test_gpu.cpp | 83 +++ .../ctint/ctint_square_lattice_tp_test.cpp | 104 ++++ .../ctint/fe_as_lattice_baseline.hdf5 | Bin 0 -> 1051336 bytes .../ctint/fe_as_lattice_input.json | 58 ++ .../ctint/hund_lattice_baseline.hdf5 | Bin 0 -> 264904 bytes .../ctint/hund_lattice_input.json | 58 ++ .../ctint/square_lattice_baseline.hdf5 | Bin 0 -> 270448 bytes .../ctint/square_lattice_gpu_input.json | 60 +++ .../ctint/square_lattice_input.json | 65 +++ .../ctint/square_lattice_result_gpu.hdf5 | Bin 0 -> 270448 bytes .../ctint/square_lattice_tp_baseline.hdf5 | Bin 0 -> 397488 bytes .../ctint/square_lattice_tp_input.json | 70 +++ .../stdthread_qmci/CMakeLists.txt | 17 +- .../stdthread_qmci/gpu/CMakeLists.txt | 19 +- .../gpu/stdthread_ctaux_gpu_tp_test.cpp | 10 +- .../gpu/stdthread_ctint_gpu_tp_test.cpp | 89 +++ .../stdthread_qmci/gpu/threaded_input.json | 76 +++ .../stdthread_ctaux_tp_test.cpp | 2 +- .../stdthread_ctint_cluster_solver_test.cpp | 115 ++++ ...dthread_ctint_test_nonshared_baseline.hdf5 | Bin 0 -> 264904 bytes .../stdthread_ctint_test_nonshared_input.json | 67 +++ .../stdthread_ctint_test_shared_baseline.hdf5 | Bin 0 -> 264904 bytes .../stdthread_ctint_test_shared_input.json | 62 +++ .../statistical_tests/CMakeLists.txt | 1 + .../statistical_tests/FeAs/CMakeLists.txt | 14 + .../FeAs/ctint_fe_as_validation_stattest.cpp | 121 +++++ .../statistical_tests/FeAs/ed_check.hdf5 | Bin 0 -> 12207800 bytes .../statistical_tests/FeAs/fe_as_input.json | 69 +++ .../statistical_tests/FeAs/fe_as_setup.hpp | 84 +++ .../bilayer_lattice/CMakeLists.txt | 24 + .../bilayer_lattice/bilayer_lattice_setup.hpp | 12 +- .../ctaux_bilayer_validation_stattest.cpp | 2 +- .../ctaux_bilayer_verification_stattest.cpp | 2 +- .../ctint_bilayer_validation_stattest.cpp | 121 +++++ .../ctint_bilayer_verification_stattest.cpp | 134 +++++ .../ctint_hund_validation_stattest.cpp | 152 ++++++ .../bilayer_lattice/data.ed.hdf5 | Bin 6185376 -> 6149048 bytes .../bilayer_lattice/hund_data.ed.hdf5 | Bin 0 -> 6161944 bytes .../bilayer_lattice/hund_lattice_input.json | 61 +++ .../verification_covariance_input.hdf5 | Bin 215584 -> 210944 bytes .../real_materials/NiO_stattest.cpp | 2 +- .../square_lattice/CMakeLists.txt | 17 + ...aux_square_lattice_validation_stattest.cpp | 10 +- ...x_square_lattice_verification_stattest.cpp | 17 +- ...int_square_lattice_validation_stattest.cpp | 121 +++++ ...t_square_lattice_verification_stattest.cpp | 129 +++++ .../square_lattice/data.ed.hdf5 | Bin 663920 -> 659712 bytes .../square_lattice/square_lattice_input.json | 8 + .../square_lattice/square_lattice_setup.hpp | 42 +- .../verification_covariance_input.hdf5 | Bin 57344 -> 57344 bytes .../sp_accumulation_performance_test.cpp | 18 +- .../tp_accumulation_performance_test.cpp | 6 +- .../ctaux/ctaux_walker_performance_test.cpp | 4 +- .../ctint/ctint_walker_performance_test.cpp | 4 +- .../space_transform_2D_gpu_test.cpp | 14 +- .../cluster_solver/ctint/CMakeLists.txt | 10 + .../ctint/ct_int_solver_methods_test.cpp | 83 +++ .../ctint/inputs/input_single_site.json | 38 ++ .../walker/ct_int_walker_submatrix_test.cpp | 15 +- .../ctint/walker/ct_int_walker_test.cpp | 5 +- .../ctint/walker/walker_wrapper.hpp | 2 +- .../ctint/walker/walker_wrapper_submatrix.hpp | 2 +- .../mci_parameters/input_read_all.json | 4 +- .../mci_parameters/input_scalar_for_vec.json | 6 + .../mci_parameters/mci_parameters_test.cpp | 67 +-- 105 files changed, 3638 insertions(+), 542 deletions(-) rename include/dca/config/{accumulation_options.hpp.in => mc_options.hpp.in} (80%) create mode 100644 include/dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp create mode 100644 test/integration/cluster_solver/ctint/ctint_fe_as_test.cpp create mode 100644 test/integration/cluster_solver/ctint/ctint_hund_lattice_test.cpp create mode 100644 test/integration/cluster_solver/ctint/ctint_square_lattice_test.cpp create mode 100644 test/integration/cluster_solver/ctint/ctint_square_lattice_test_gpu.cpp create mode 100644 test/integration/cluster_solver/ctint/ctint_square_lattice_tp_test.cpp create mode 100644 test/integration/cluster_solver/ctint/fe_as_lattice_baseline.hdf5 create mode 100644 test/integration/cluster_solver/ctint/fe_as_lattice_input.json create mode 100644 test/integration/cluster_solver/ctint/hund_lattice_baseline.hdf5 create mode 100644 test/integration/cluster_solver/ctint/hund_lattice_input.json create mode 100644 test/integration/cluster_solver/ctint/square_lattice_baseline.hdf5 create mode 100644 test/integration/cluster_solver/ctint/square_lattice_gpu_input.json create mode 100644 test/integration/cluster_solver/ctint/square_lattice_input.json create mode 100644 test/integration/cluster_solver/ctint/square_lattice_result_gpu.hdf5 create mode 100644 test/integration/cluster_solver/ctint/square_lattice_tp_baseline.hdf5 create mode 100644 test/integration/cluster_solver/ctint/square_lattice_tp_input.json create mode 100644 test/integration/cluster_solver/stdthread_qmci/gpu/stdthread_ctint_gpu_tp_test.cpp create mode 100644 test/integration/cluster_solver/stdthread_qmci/gpu/threaded_input.json create mode 100644 test/integration/cluster_solver/stdthread_qmci/stdthread_ctint_cluster_solver_test.cpp create mode 100644 test/integration/cluster_solver/stdthread_qmci/stdthread_ctint_test_nonshared_baseline.hdf5 create mode 100644 test/integration/cluster_solver/stdthread_qmci/stdthread_ctint_test_nonshared_input.json create mode 100644 test/integration/cluster_solver/stdthread_qmci/stdthread_ctint_test_shared_baseline.hdf5 create mode 100644 test/integration/cluster_solver/stdthread_qmci/stdthread_ctint_test_shared_input.json create mode 100644 test/integration/statistical_tests/FeAs/CMakeLists.txt create mode 100644 test/integration/statistical_tests/FeAs/ctint_fe_as_validation_stattest.cpp create mode 100644 test/integration/statistical_tests/FeAs/ed_check.hdf5 create mode 100644 test/integration/statistical_tests/FeAs/fe_as_input.json create mode 100644 test/integration/statistical_tests/FeAs/fe_as_setup.hpp create mode 100644 test/integration/statistical_tests/bilayer_lattice/ctint_bilayer_validation_stattest.cpp create mode 100644 test/integration/statistical_tests/bilayer_lattice/ctint_bilayer_verification_stattest.cpp create mode 100644 test/integration/statistical_tests/bilayer_lattice/ctint_hund_validation_stattest.cpp create mode 100644 test/integration/statistical_tests/bilayer_lattice/hund_data.ed.hdf5 create mode 100644 test/integration/statistical_tests/bilayer_lattice/hund_lattice_input.json create mode 100644 test/integration/statistical_tests/square_lattice/ctint_square_lattice_validation_stattest.cpp create mode 100644 test/integration/statistical_tests/square_lattice/ctint_square_lattice_verification_stattest.cpp create mode 100644 test/unit/phys/dca_step/cluster_solver/ctint/ct_int_solver_methods_test.cpp create mode 100644 test/unit/phys/dca_step/cluster_solver/ctint/inputs/input_single_site.json create mode 100644 test/unit/phys/parameters/mci_parameters/input_scalar_for_vec.json diff --git a/cmake/dca_config.cmake b/cmake/dca_config.cmake index 686900f3e..d7f830dea 100644 --- a/cmake/dca_config.cmake +++ b/cmake/dca_config.cmake @@ -201,20 +201,34 @@ configure_file("${PROJECT_SOURCE_DIR}/include/dca/config/rng.hpp.in" ################################################################################ # Select the cluster solver. set(DCA_CLUSTER_SOLVER "CT-AUX" CACHE STRING - "The cluster solver for the DCA(+) loop. Options are: CT-AUX | SS-CT-HYB.") -set_property(CACHE DCA_CLUSTER_SOLVER PROPERTY STRINGS CT-AUX SS-CT-HYB) + "The cluster solver for the DCA(+) loop. Options are: CT-AUX | CT-INT | SS-CT-HYB.") +set_property(CACHE DCA_CLUSTER_SOLVER PROPERTY STRINGS CT-AUX CT-INT SS-CT-HYB) + +if (DCA_CLUSTER_SOLVER STREQUAL "CT-INT") + set(DCA_CLUSTER_SOLVER_NAME dca::phys::solver::CT_INT) + set(DCA_CLUSTER_SOLVER_INCLUDE "dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp") + + set(DCA_USE_CTINT_SUBMATRIX ON CACHE BOOL "Use submatrix updates if the CT-INT solver is selected.") + if(DCA_USE_CTINT_SUBMATRIX) + set(DCA_CLUSTER_SOLVER_TYPE + "dca::phys::solver::CtintClusterSolver") + else() + set(DCA_CLUSTER_SOLVER_TYPE + "dca::phys::solver::CtintClusterSolver") + endif() -if (DCA_CLUSTER_SOLVER STREQUAL "CT-AUX") +elseif (DCA_CLUSTER_SOLVER STREQUAL "CT-AUX") set(DCA_CLUSTER_SOLVER_NAME dca::phys::solver::CT_AUX) set(DCA_CLUSTER_SOLVER_TYPE "dca::phys::solver::CtauxClusterSolver") set(DCA_CLUSTER_SOLVER_INCLUDE - "dca/phys/dca_step/cluster_solver/ctaux/ctaux_cluster_solver.hpp") + "dca/phys/dca_step/cluster_solver/ctaux/ctaux_cluster_solver.hpp") + elseif (DCA_CLUSTER_SOLVER STREQUAL "SS-CT-HYB") set(DCA_CLUSTER_SOLVER_NAME dca::phys::solver::SS_CT_HYB) set(DCA_CLUSTER_SOLVER_TYPE "dca::phys::solver::SsCtHybClusterSolver") set(DCA_CLUSTER_SOLVER_INCLUDE - "dca/phys/dca_step/cluster_solver/ss_ct_hyb/ss_ct_hyb_cluster_solver.hpp") + "dca/phys/dca_step/cluster_solver/ss_ct_hyb/ss_ct_hyb_cluster_solver.hpp") # elseif (DCA_CLUSTER_SOLVER STREQUAL "HTS") # set(DCA_CLUSTER_SOLVER_NAME dca::phys::solver::HIGH_TEMPERATURE_SERIES) @@ -222,7 +236,8 @@ elseif (DCA_CLUSTER_SOLVER STREQUAL "SS-CT-HYB") # "dca/phys/dca_step/cluster_solver/high_temperature_series_expansion/high_temperature_series_expansion_solver.hpp") else() - message(FATAL_ERROR "Please set DCA_CLUSTER_SOLVER to a valid option: CT-AUX | SS-CT-HYB.") + message(FATAL_ERROR "Please set DCA_CLUSTER_SOLVER to a valid option: CT-AUX | CT_INT | + SS-CT-HYB.") endif() ################################################################################ @@ -251,16 +266,6 @@ if (DCA_WITH_QMC_BIT) dca_add_config_define(DCA_WITH_QMC_BIT) endif() -################################################################################ -# Single precision measurements -# TODO: maybe change to ON by default. -option(DCA_WITH_SINGLE_PRECISION_TP_MEASUREMENTS "Measure in single precision." OFF) -mark_as_advanced(DCA_WITH_SINGLE_PRECISION_TP_MEASUREMENTS) - -if (DCA_WITH_SINGLE_PRECISION_TP_MEASUREMENTS) - dca_add_config_define(DCA_WITH_SINGLE_PRECISION_TP_MEASUREMENTS) -endif() - ################################################################################ # Gnuplot option(DCA_WITH_GNUPLOT "Enable Gnuplot." OFF) @@ -283,7 +288,7 @@ else() endif() ################################################################################ -# Accumulation options. +# MC options. option(DCA_WITH_MEMORY_SAVINGS "Save memory in the two particle accumulation at a slight performance cost." OFF) mark_as_advanced(DCA_WITH_MEMORY_SAVINGS) @@ -293,12 +298,23 @@ else() set(MEMORY_SAVINGS false) endif() -if (DCA_WITH_SINGLE_PRECISION_MEASUREMENTS) +option(DCA_WITH_SINGLE_PRECISION_MC "Perform Monte Carlo and measurements in single precision." OFF) +option(DCA_WITH_SINGLE_PRECISION_TP_MEASUREMENTS "Measure two particle function in single precision." OFF) + +if (DCA_WITH_SINGLE_PRECISION_MC) + set(DCA_WITH_SINGLE_PRECISION_TP_MEASUREMENTS ON CACHE BOOL "Measure two particle function in single precision." FORCE) + set(MC_SCALAR float) +else() + set(MC_SCALAR double) +endif() + +if (DCA_WITH_SINGLE_PRECISION_TP_MEASUREMENTS) set(TP_ACCUMULATION_SCALAR float) else() set(TP_ACCUMULATION_SCALAR double) endif() + option(DCA_WITH_MANAGED_MEMORY "Use managed memory allocator." OFF) mark_as_advanced(DCA_WITH_MANAGED_MEMORY) if (DCA_WITH_MANAGED_MEMORY) @@ -307,10 +323,19 @@ else() set(TWO_PARTICLE_ALLOCATOR "dca::linalg::util::DeviceAllocator") endif() -configure_file("${PROJECT_SOURCE_DIR}/include/dca/config/accumulation_options.hpp.in" - "${CMAKE_BINARY_DIR}/include/dca/config/accumulation_options.hpp" @ONLY) +configure_file("${PROJECT_SOURCE_DIR}/include/dca/config/mc_options.hpp.in" + "${CMAKE_BINARY_DIR}/include/dca/config/mc_options.hpp" @ONLY) +################################################################################ +# Symmetrization +option(DCA_SYMMETRIZE "Apply cluster, time and frequency symmetries to single particle functions." + ON) + +if(DCA_SYMMETRIZE) + add_compile_definitions(DCA_WITH_SYMMETRIZATION) +endif() + ################################################################################ # Generate applications' config files. configure_file("${PROJECT_SOURCE_DIR}/include/dca/config/analysis.hpp.in" diff --git a/include/dca/config/cmake_options.hpp b/include/dca/config/cmake_options.hpp index a0ca04b4e..7f6c1f45a 100644 --- a/include/dca/config/cmake_options.hpp +++ b/include/dca/config/cmake_options.hpp @@ -26,7 +26,6 @@ struct CMakeOptions { // Parallelization static const std::string dca_with_mpi; static const std::string dca_with_threaded_solver; - static const std::string dca_threading_library; // Others static const std::string dca_cluster_solver; diff --git a/include/dca/config/accumulation_options.hpp.in b/include/dca/config/mc_options.hpp.in similarity index 80% rename from include/dca/config/accumulation_options.hpp.in rename to include/dca/config/mc_options.hpp.in index d7a4970f8..70d181ae6 100644 --- a/include/dca/config/accumulation_options.hpp.in +++ b/include/dca/config/mc_options.hpp.in @@ -9,20 +9,21 @@ // // This class stores compile time options for the MC accumulation. -#ifndef DCA_CONFIG_ACCUMULATION_OPTIONS_HPP -#define DCA_CONFIG_ACCUMULATION_OPTIONS_HPP +#ifndef DCA_CONFIG_MC_OPTIONS_HPP +#define DCA_CONFIG_MC_OPTIONS_HPP #ifdef DCA_HAVE_CUDA #include "dca/linalg/util/allocators/device_allocator.hpp" #include "dca/linalg/util/allocators/managed_allocator.hpp" #endif // DCA_HAVE_CUDA - namespace dca { namespace config { // dca::config:: -struct AccumulationOptions { +struct McOptions { + using MCScalar = @MC_SCALAR@; + using TPAccumulationScalar = @TP_ACCUMULATION_SCALAR@; static constexpr bool memory_savings = @MEMORY_SAVINGS@; @@ -33,7 +34,7 @@ struct AccumulationOptions { #endif // DCA_HAVE_CUDA }; -} // config -} // dca +} // namespace config +} // namespace dca -#endif // DCA_CONFIG_ACCUMULATION_OPTIONS_HPP +#endif // DCA_CONFIG_MC_OPTIONS_HPP diff --git a/include/dca/linalg/lapack/magma.hpp b/include/dca/linalg/lapack/magma.hpp index 8a47425f7..9e6d7cd83 100644 --- a/include/dca/linalg/lapack/magma.hpp +++ b/include/dca/linalg/lapack/magma.hpp @@ -124,7 +124,7 @@ inline magma_trans_t toMagmaTrans(const char x) { inline void magmablas_gemm_vbatched(const char transa, const char transb, int* m, int* n, int* k, const float alpha, const float* const* a, int* lda, const float* const* b, int* ldb, const float beta, float** c, - int* ldc, const int batch_count, magma_queue_t& queue) { + int* ldc, const int batch_count, magma_queue_t queue) { magmablas_sgemm_vbatched(toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, alpha, a, lda, b, ldb, beta, c, ldc, batch_count, queue); checkErrorsCudaDebug(); @@ -132,7 +132,7 @@ inline void magmablas_gemm_vbatched(const char transa, const char transb, int* m inline void magmablas_gemm_vbatched(const char transa, const char transb, int* m, int* n, int* k, const double alpha, const double* const* a, int* lda, const double* const* b, int* ldb, const double beta, double** c, - int* ldc, const int batch_count, const magma_queue_t& queue) { + int* ldc, const int batch_count, const magma_queue_t queue) { magmablas_dgemm_vbatched(toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, alpha, a, lda, b, ldb, beta, c, ldc, batch_count, queue); checkErrorsCudaDebug(); @@ -142,7 +142,7 @@ inline void magmablas_gemm_vbatched(const char transa, const char transb, int* m const std::complex* const* a, int* lda, const std::complex* const* b, int* ldb, const std::complex beta, std::complex** c, - int* ldc, const int batch_count, const magma_queue_t& queue) { + int* ldc, const int batch_count, const magma_queue_t queue) { using util::castCudaComplex; magmablas_cgemm_vbatched(toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, *castCudaComplex(alpha), castCudaComplex(a), lda, castCudaComplex(b), @@ -154,7 +154,7 @@ inline void magmablas_gemm_vbatched(const char transa, const char transb, int* m const std::complex* const* a, int* lda, const std::complex* const* b, int* ldb, const std::complex beta, std::complex** c, - int* ldc, const int batch_count, const magma_queue_t& queue) { + int* ldc, const int batch_count, const magma_queue_t queue) { using util::castCudaComplex; magmablas_zgemm_vbatched(toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, *castCudaComplex(alpha), castCudaComplex(a), lda, castCudaComplex(b), @@ -168,7 +168,7 @@ inline void magmablas_gemm_vbatched_max_nocheck(const char transa, const char tr const float* const* b, int* ldb, const float beta, float** c, int* ldc, const int batch_count, const int m_max, const int n_max, const int k_max, - magma_queue_t& queue) { + magma_queue_t queue) { magmablas_sgemm_vbatched_max_nocheck(toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, alpha, a, lda, b, ldb, beta, c, ldc, batch_count, m_max, n_max, k_max, queue); @@ -181,7 +181,7 @@ inline void magmablas_gemm_vbatched_max_nocheck(const char transa, const char tr const double* const* b, int* ldb, const double beta, double** c, int* ldc, const int batch_count, const int m_max, const int n_max, const int k_max, - magma_queue_t& queue) { + magma_queue_t queue) { magmablas_dgemm_vbatched_max_nocheck(toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, alpha, a, lda, b, ldb, beta, c, ldc, batch_count, m_max, n_max, k_max, queue); @@ -192,7 +192,7 @@ inline void magmablas_gemm_vbatched_max_nocheck( const char transa, const char transb, int* m, int* n, int* k, const std::complex alpha, const std::complex* const* a, int* lda, const std::complex* const* b, int* ldb, const std::complex beta, std::complex** c, int* ldc, const int batch_count, - const int m_max, const int n_max, const int k_max, magma_queue_t& queue) { + const int m_max, const int n_max, const int k_max, magma_queue_t queue) { using util::castCudaComplex; magmablas_cgemm_vbatched_max_nocheck( toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, *castCudaComplex(alpha), @@ -205,7 +205,7 @@ inline void magmablas_gemm_vbatched_max_nocheck( const char transa, const char transb, int* m, int* n, int* k, const std::complex alpha, const std::complex* const* a, int* lda, const std::complex* const* b, int* ldb, const std::complex beta, std::complex** c, int* ldc, const int batch_count, - const int m_max, const int n_max, const int k_max, magma_queue_t& queue) { + const int m_max, const int n_max, const int k_max, magma_queue_t queue) { using util::castCudaComplex; magmablas_zgemm_vbatched_max_nocheck( toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, *castCudaComplex(alpha), @@ -218,7 +218,7 @@ inline void magmablas_gemm_batched(const char transa, const char transb, const i const int k, const float alpha, const float* const* a, const int lda, const float* const* b, const int ldb, const float beta, float** c, const int ldc, - const int batch_count, magma_queue_t& queue) { + const int batch_count, magma_queue_t queue) { magmablas_sgemm_batched(toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, alpha, a, lda, b, ldb, beta, c, ldc, batch_count, queue); checkErrorsCudaDebug(); @@ -227,7 +227,7 @@ inline void magmablas_gemm_batched(const char transa, const char transb, const i const int k, const double alpha, const double* const* a, const int lda, const double* const* b, const int ldb, const double beta, double** c, const int ldc, - const int batch_count, const magma_queue_t& queue) { + const int batch_count, const magma_queue_t queue) { magmablas_dgemm_batched(toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, alpha, a, lda, b, ldb, beta, c, ldc, batch_count, queue); checkErrorsCudaDebug(); @@ -237,7 +237,7 @@ inline void magmablas_gemm_batched(const char transa, const char transb, const i const std::complex* const* a, const int lda, const std::complex* const* b, const int ldb, const std::complex beta, std::complex** c, - const int ldc, const int batch_count, const magma_queue_t& queue) { + const int ldc, const int batch_count, const magma_queue_t queue) { using util::castCudaComplex; magmablas_cgemm_batched(toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, *castCudaComplex(alpha), castCudaComplex(a), lda, castCudaComplex(b), ldb, @@ -249,7 +249,7 @@ inline void magmablas_gemm_batched(const char transa, const char transb, const i const std::complex* const* a, const int lda, const std::complex* const* b, const int ldb, const std::complex beta, std::complex** c, - const int ldc, const int batch_count, const magma_queue_t& queue) { + const int ldc, const int batch_count, const magma_queue_t queue) { using util::castCudaComplex; magmablas_zgemm_batched(toMagmaTrans(transa), toMagmaTrans(transb), m, n, k, *castCudaComplex(alpha), castCudaComplex(a), lda, castCudaComplex(b), ldb, @@ -276,8 +276,8 @@ inline int get_getri_nb>(int n) { return magma_get_zgetri_nb(n); } -} // magma -} // linalg -} // dca +} // namespace magma +} // namespace linalg +} // namespace dca #endif // DCA_LINALG_LAPACK_MAGMA_HPP diff --git a/include/dca/linalg/util/magma_batched_gemm.hpp b/include/dca/linalg/util/magma_batched_gemm.hpp index e3d1fda48..9eb692de2 100644 --- a/include/dca/linalg/util/magma_batched_gemm.hpp +++ b/include/dca/linalg/util/magma_batched_gemm.hpp @@ -19,6 +19,7 @@ #include "dca/linalg/lapack/magma.hpp" #include "dca/linalg/util/allocators/vectors_typedefs.hpp" #include "dca/linalg/util/cuda_event.hpp" +#include "dca/linalg/util/magma_queue.hpp" #include "dca/linalg/vector.hpp" namespace dca { @@ -30,7 +31,7 @@ template class MagmaBatchedGemm { public: // Creates a plan for a batched gemm. - MagmaBatchedGemm(magma_queue_t queue); + MagmaBatchedGemm(const linalg::util::MagmaQueue& queue); // Creates a plan for a batched gemm and allocates the memory for the arguments of `size` // multiplications. MagmaBatchedGemm(int size, magma_queue_t queue); @@ -52,20 +53,20 @@ class MagmaBatchedGemm { void synchronizeCopy(); private: - magma_queue_t queue_; - const cudaStream_t stream_; + const linalg::util::MagmaQueue& queue_; + const linalg::util::CudaStream& stream_; CudaEvent copied_; - linalg::util::HostVector a_ptr_, b_ptr_; + linalg::util::HostVector a_ptr_, b_ptr_; linalg::util::HostVector c_ptr_; - linalg::Vector a_ptr_dev_, b_ptr_dev_; + linalg::Vector a_ptr_dev_, b_ptr_dev_; linalg::Vector c_ptr_dev_; }; template -MagmaBatchedGemm::MagmaBatchedGemm(magma_queue_t queue) - : queue_(queue), stream_(magma_queue_get_cuda_stream(queue_)) {} +MagmaBatchedGemm::MagmaBatchedGemm(const linalg::util::MagmaQueue& queue) + : queue_(queue), stream_(queue_) {} template MagmaBatchedGemm::MagmaBatchedGemm(const int size, magma_queue_t queue) @@ -99,6 +100,7 @@ void MagmaBatchedGemm::execute(const char transa, const char transb, const int n, const int k, const ScalarType alpha, const ScalarType beta, const int lda, const int ldb, const int ldc) { + // TODO: store in a buffer if the performance gain is necessary. a_ptr_dev_.setAsync(a_ptr_, stream_); b_ptr_dev_.setAsync(b_ptr_, stream_); c_ptr_dev_.setAsync(c_ptr_, stream_); @@ -111,9 +113,9 @@ void MagmaBatchedGemm::execute(const char transa, const char transb, assert(cudaPeekAtLastError() == cudaSuccess); } -} // util -} // linalg -} // dca +} // namespace util +} // namespace linalg +} // namespace dca #endif // DCA_HAVE_CUDA #endif // DCA_LINALG_UTIL_MAGMA_BATCHED_GEMM_HPP diff --git a/include/dca/linalg/util/magma_queue.hpp b/include/dca/linalg/util/magma_queue.hpp index decc571b8..cd811a33a 100644 --- a/include/dca/linalg/util/magma_queue.hpp +++ b/include/dca/linalg/util/magma_queue.hpp @@ -13,39 +13,51 @@ #define DCA_LINALG_UTIL_MAGMA_QUEUE_HPP #ifdef DCA_HAVE_CUDA +#include #include -#include +#include +#include + +#include "dca/linalg/util/cuda_stream.hpp" namespace dca { namespace linalg { namespace util { // dca::linalg::util:: -class MagmaQueue { +class MagmaQueue : public linalg::util::CudaStream { public: MagmaQueue() { - magma_queue_create(&queue_); + cublasCreate(&cublas_handle_); + cusparseCreate(&cusparse_handle_); + int device; + cudaGetDevice(&device); + magma_queue_create_from_cuda(device, *this, cublas_handle_, cusparse_handle_, &queue_); } + MagmaQueue(const MagmaQueue& rhs) = delete; + + MagmaQueue(MagmaQueue&& rhs) = default; + ~MagmaQueue() { magma_queue_destroy(queue_); + cublasDestroy(cublas_handle_); + cusparseDestroy(cusparse_handle_); } - inline operator magma_queue_t() { + operator magma_queue_t() const { return queue_; } - cudaStream_t getStream() const { - return magma_queue_get_cuda_stream(queue_); - } - private: magma_queue_t queue_ = nullptr; + cublasHandle_t cublas_handle_ = nullptr; + cusparseHandle_t cusparse_handle_ = nullptr; }; -} // util -} // linalg -} // dca +} // namespace util +} // namespace linalg +} // namespace dca #endif // DCA_HAVE_CUDA #endif // DCA_LINALG_UTIL_MAGMA_QUEUE_HPP diff --git a/include/dca/math/function_transform/special_transforms/space_transform_2D_gpu.hpp b/include/dca/math/function_transform/special_transforms/space_transform_2D_gpu.hpp index fb0d4d732..a731a6f08 100644 --- a/include/dca/math/function_transform/special_transforms/space_transform_2D_gpu.hpp +++ b/include/dca/math/function_transform/special_transforms/space_transform_2D_gpu.hpp @@ -22,7 +22,6 @@ #include #include -#include "dca/config/accumulation_options.hpp" #include "dca/linalg/reshapable_matrix.hpp" #include "dca/linalg/util/magma_batched_gemm.hpp" #include "dca/math/function_transform/special_transforms/kernels_interface.hpp" @@ -42,13 +41,13 @@ class SpaceTransform2DGpu : private SpaceTransform2D { using MatrixDev = linalg::Matrix; using VectorDev = linalg::Vector; using RMatrix = - linalg::ReshapableMatrix>; + linalg::ReshapableMatrix; public: // Constructor // In: nw_pos: number of extended positive frequencies. // In: queue: the magma queue on which execute will run. - SpaceTransform2DGpu(int nw_pos, magma_queue_t queue); + SpaceTransform2DGpu(int nw_pos, const linalg::util::MagmaQueue& queue); // Performs the 2D fourier transform from real to momentum space in place and rearranges the // order of M's labels from (r, b, w) to (b, r, w). @@ -86,8 +85,8 @@ class SpaceTransform2DGpu : private SpaceTransform2D { const int nw_; const int nc_; - magma_queue_t queue_; - cudaStream_t stream_; + const linalg::util::MagmaQueue& queue_; + const linalg::util::CudaStream& stream_; std::shared_ptr workspace_; @@ -96,12 +95,13 @@ class SpaceTransform2DGpu : private SpaceTransform2D { }; template -SpaceTransform2DGpu::SpaceTransform2DGpu(const int nw_pos, magma_queue_t queue) +SpaceTransform2DGpu::SpaceTransform2DGpu(const int nw_pos, + const linalg::util::MagmaQueue& queue) : n_bands_(BDmn::dmn_size()), nw_(2 * nw_pos), nc_(RDmn::dmn_size()), queue_(queue), - stream_(magma_queue_get_cuda_stream(queue_)), + stream_(queue), plan1_(queue_), plan2_(queue_) { workspace_ = std::make_shared(); diff --git a/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_accumulator.hpp b/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_accumulator.hpp index 09c52d36f..bf59e8e65 100644 --- a/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_accumulator.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_accumulator.hpp @@ -272,7 +272,7 @@ void CtauxAccumulator::finalize() { for (int l = 0; l < M_r_w_stddev.size(); l++) M_r_w_stddev(l) = std::sqrt(abs(M_r_w_squared(l)) - std::pow(abs(M_r_w(l)), 2)); - double factor = 1. / std::sqrt(parameters_.get_measurements() - 1); + double factor = 1. / std::sqrt(parameters_.get_measurements().at(DCA_iteration) - 1); M_r_w_stddev *= factor; } diff --git a/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_cluster_solver.hpp b/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_cluster_solver.hpp index 24a85e490..6545543ff 100644 --- a/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_cluster_solver.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_cluster_solver.hpp @@ -221,7 +221,7 @@ void CtauxClusterSolver::integrate() { Walker walker(parameters_, data_, rng_, 0); - walker.initialize(); + walker.initialize(dca_iteration_); { dca::profiling::WallTime start_time; @@ -248,7 +248,8 @@ void CtauxClusterSolver::integrate() { if (concurrency_.id() == concurrency_.first()) { std::cout << "On-node integration has ended: " << dca::util::print_time() - << "\n\nTotal number of measurements: " << parameters_.get_measurements() << std::endl; + << "\n\nTotal number of measurements: " + << parameters_.get_measurements()[dca_iteration_] << std::endl; walker.printSummary(); } @@ -330,7 +331,7 @@ void CtauxClusterSolver::warmUp(Walker& walker) { walker.updateShell(i, parameters_.get_warm_up_sweeps()); } - walker.is_thermalized() = true; + walker.markThermalized(); if (concurrency_.id() == concurrency_.first()) std::cout << "\n\t\t warm-up has ended\n" << std::endl; @@ -341,7 +342,8 @@ void CtauxClusterSolver::measure(Walker& walker) { if (concurrency_.id() == concurrency_.first()) std::cout << "\n\t\t measuring has started \n" << std::endl; - const int n_meas = parallel::util::getWorkload(parameters_.get_measurements(), concurrency_); + const int n_meas = + parallel::util::getWorkload(parameters_.get_measurements()[dca_iteration_], concurrency_); for (int i = 0; i < n_meas; i++) { { @@ -473,7 +475,8 @@ void CtauxClusterSolver::collect_measurements() { if (parameters_.additional_time_measurements()) { accumulator_.get_G_r_t() /= accumulated_sign_; data_.G_r_t = accumulator_.get_G_r_t(); - accumulator_.get_G_r_t_stddev() /= accumulated_sign_ * std::sqrt(parameters_.get_measurements()); + accumulator_.get_G_r_t_stddev() /= + accumulated_sign_ * std::sqrt(parameters_.get_measurements()[dca_iteration_]); accumulator_.get_charge_cluster_moment() /= accumulated_sign_; accumulator_.get_magnetic_cluster_moment() /= accumulated_sign_; accumulator_.get_dwave_pp_correlator() /= accumulated_sign_; @@ -485,8 +488,8 @@ void CtauxClusterSolver::collect_measurements() { << "\n\t\t\t QMC-total-time : " << total_time_ << " [sec]" << "\n\t\t\t Gflop : " << accumulator_.get_Gflop() << " [Gf]" << "\n\t\t\t Gflop/s : " << accumulator_.get_Gflop() / local_time << " [Gf/s]" - << "\n\t\t\t sign : " << accumulated_sign_ / parameters_.get_measurements() - << " \n"; + << "\n\t\t\t sign : " + << accumulated_sign_ / parameters_.get_measurements()[dca_iteration_] << " \n"; averaged_ = true; } diff --git a/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_walker.hpp b/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_walker.hpp index 5c2938c79..c07544f7e 100644 --- a/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_walker.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ctaux/ctaux_walker.hpp @@ -59,9 +59,10 @@ class CtauxWalker : public WalkerBIT, public: CtauxWalker(parameters_type& parameters_ref, MOMS_type& MOMS_ref, rng_type& rng_ref, int id); - void initialize(); + void initialize(int iteration); - bool& is_thermalized(); + bool is_thermalized() const; + void markThermalized(); // Does one sweep, if the walker is not yet thermalized (warm-up). // Otherwise, does multiple sweeps according to the input parameter "sweeps-per-measurement". @@ -284,6 +285,8 @@ class CtauxWalker : public WalkerBIT, std::array m_computed_events_; bool config_initialized_; + + double sweeps_per_measurement_ = 1.; }; template @@ -397,13 +400,19 @@ double CtauxWalker::get_Gflop() { } template -bool& CtauxWalker::is_thermalized() { +bool CtauxWalker::is_thermalized() const { return thermalized; } -template -void CtauxWalker::initialize() { - WalkerBIT::initialize(); +template +void CtauxWalker::markThermalized() { + thermalized = true; +} + +template +void CtauxWalker::initialize(int iteration) { + WalkerBIT::initialize(); + sweeps_per_measurement_ = parameters.get_sweeps_per_measurement().at(iteration); number_of_creations = 0; number_of_annihilations = 0; @@ -419,7 +428,7 @@ void CtauxWalker::initialize() { configuration.initialize(); // configuration.print(); - is_thermalized() = false; + thermalized = false; // TODO: Reset accumulators of warm-up expansion order and number of delayed spins, and set // warm_up_sweeps_done_ to zero? @@ -462,7 +471,7 @@ void CtauxWalker::initialize() { template void CtauxWalker::doSweep() { profiler_type profiler("do_sweep", "CT-AUX walker", __LINE__, thread_id); - const double sweeps_per_measurement{thermalized ? parameters.get_sweeps_per_measurement() : 1.}; + const double sweeps_per_measurement{thermalized ? sweeps_per_measurement_ : 1.}; // Do at least one single spin update per sweep. const int single_spin_updates_per_sweep{warm_up_expansion_order_.count() > 0 && diff --git a/include/dca/phys/dca_step/cluster_solver/ctint/accumulator/ctint_accumulator.hpp b/include/dca/phys/dca_step/cluster_solver/ctint/accumulator/ctint_accumulator.hpp index ce62ec496..fe936c406 100644 --- a/include/dca/phys/dca_step/cluster_solver/ctint/accumulator/ctint_accumulator.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ctint/accumulator/ctint_accumulator.hpp @@ -15,6 +15,7 @@ #include #include +#include "dca/linalg/util/cuda_event.hpp" #include "dca/linalg/util/cuda_stream.hpp" #include "dca/phys/dca_data/dca_data.hpp" #include "dca/phys/dca_step/cluster_solver/ctint/structs/ct_int_matrix_configuration.hpp" @@ -33,10 +34,10 @@ namespace solver { namespace ctint { // dca::phys::solver::ctint:: -template +template class CtintAccumulator { public: - using this_type = CtintAccumulator; + using this_type = CtintAccumulator; using ParametersType = Parameters; using DataType = phys::DcaData; @@ -95,18 +96,19 @@ class CtintAccumulator { const Parameters& parameters_; // Internal instantaneous configuration. - std::array, 2> M_; + std::array, 2> M_; MatrixConfiguration configuration_; int sign_ = 0; std::vector streams_; + linalg::util::CudaEvent event_; util::Accumulator accumulated_sign_; util::Accumulator accumulated_order_; const int thread_id_; - accumulator::SpAccumulator sp_accumulator_; + accumulator::SpAccumulator sp_accumulator_; accumulator::TpAccumulator tp_accumulator_; bool perform_tp_accumulation_ = false; @@ -116,9 +118,9 @@ class CtintAccumulator { float flop_ = 0.; }; -template +template template -CtintAccumulator::CtintAccumulator(const Parameters& pars, const Data& data, +CtintAccumulator::CtintAccumulator(const Parameters& pars, const Data& data, int id) : parameters_(pars), thread_id_(id), @@ -129,8 +131,8 @@ CtintAccumulator::CtintAccumulator(const Parameters& pars, c streams_.push_back(tp_accumulator_.get_stream()); } -template -void CtintAccumulator::initialize(const int dca_iteration) { +template +void CtintAccumulator::initialize(const int dca_iteration) { perform_tp_accumulation_ = parameters_.isAccumulatingG4() && dca_iteration == parameters_.get_dca_iterations() - 1; accumulated_order_.reset(); @@ -143,26 +145,38 @@ void CtintAccumulator::initialize(const int dca_iteration) { finalized_ = false; } -template +template template -void CtintAccumulator::updateFrom(Walker& walker) { - walker.computeM(M_, streams_); +void CtintAccumulator::updateFrom(Walker& walker) { + // Compute M. + walker.computeM(M_); + + if (device == linalg::GPU) { + for (int s = 0; s < 2; ++s) { + event_.record(walker.get_stream(s)); + // Synchronize sp accumulator streams with walker. + event_.block(*sp_accumulator_.get_streams()[s]); + // Synchronize both walker streams with tp accumulator. + event_.block(*tp_accumulator_.get_stream()); + } + } + configuration_ = walker.getConfiguration(); - sign_ = walker.getSign(); + sign_ = walker.get_sign(); flop_ += walker.stealFLOPs(); ready_ = true; } -template +template template -void CtintAccumulator::accumulate(Walker& walker) { +void CtintAccumulator::accumulate(Walker& walker) { updateFrom(walker); measure(); } -template -void CtintAccumulator::measure() { +template +void CtintAccumulator::measure() { if (!ready_ || sign_ == 0) throw(std::logic_error("No or invalid configuration to accumulate.")); @@ -176,8 +190,8 @@ void CtintAccumulator::measure() { ready_ = false; } -template -void CtintAccumulator::sumTo(this_type& other_one) { +template +void CtintAccumulator::sumTo(this_type& other_one) { other_one.accumulated_order_ += accumulated_order_; other_one.accumulated_sign_ += accumulated_sign_; @@ -189,8 +203,8 @@ void CtintAccumulator::sumTo(this_type& other_one) { other_one.flop_ += flop_; } -template -void CtintAccumulator::finalize() { +template +void CtintAccumulator::finalize() { if (finalized_) return; @@ -201,13 +215,13 @@ void CtintAccumulator::finalize() { finalized_ = true; } -template -const auto& CtintAccumulator::get_sign_times_M_r_w() const { +template +const auto& CtintAccumulator::get_sign_times_M_r_w() const { return sp_accumulator_.get_sign_times_M_r_w(); } -template -const auto& CtintAccumulator::get_sign_times_G4() const { +template +const auto& CtintAccumulator::get_sign_times_G4() const { if (!perform_tp_accumulation_) throw(std::logic_error("G4 was not accumulated.")); return tp_accumulator_.get_sign_times_G4(); diff --git a/include/dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp b/include/dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp new file mode 100644 index 000000000..3aec98ac6 --- /dev/null +++ b/include/dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp @@ -0,0 +1,510 @@ +// Copyright (C) 2018 ETH Zurich +// Copyright (C) 2018 UT-Battelle, LLC +// All rights reserved. +// +// See LICENSE.txt for terms of usage. +// See CITATION.md for citation guidelines, if DCA++ is used for scientific publications. +// +// Author: Giovanni Balduzzi(gbalduzz@itp.phys.ethz.ch) +// +// Cluster Monte Carlo integrator based on a CT-INT algorithm. + +#ifndef DCA_PHYS_DCA_STEP_CLUSTER_SOLVER_CTINT_CTINT_CLUSTER_SOLVER_HPP +#define DCA_PHYS_DCA_STEP_CLUSTER_SOLVER_CTINT_CTINT_CLUSTER_SOLVER_HPP + +#include +#include +#include +#include +#include +#include + +#include "dca/config/mc_options.hpp" +#include "dca/function/function.hpp" +#include "dca/linalg/matrix.hpp" +#include "dca/linalg/matrixop.hpp" +#include "dca/math/function_transform/function_transform.hpp" +#include "dca/math/statistics/util.hpp" +#include "dca/parallel/util/get_workload.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/accumulator/ctint_accumulator.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/details/solver_methods.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/domains/common_domains.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_choice.hpp" +//#include "dca/phys/dca_step/cluster_solver/shared_tools/accumulation/time_correlator.hpp" +#include "dca/phys/dca_data/dca_data.hpp" +#include "dca/phys/dca_loop/dca_loop_data.hpp" +#include "dca/phys/dca_step/symmetrization/symmetrize.hpp" +#include "dca/phys/domains/cluster/cluster_domain_aliases.hpp" +#include "dca/phys/four_point_type.hpp" +#include "dca/profiling/events/time.hpp" +#include "dca/util/print_time.hpp" + +namespace dca { +namespace phys { +namespace solver { +// dca::phys::solver:: + +template +class CtintClusterSolver { +public: + using Real = typename config::McOptions::MCScalar; + + using Data = DcaData; + static constexpr linalg::DeviceType device = device_t; + + CtintClusterSolver(Parameters& parameters_ref, Data& Data_ref); + + ~CtintClusterSolver(); + + // Initialize g0_interpolation and reset internal state. Must be called before integrate. + void initialize(int dca_iteration = 0); + + // Monte Carlo walk and accumulation. + void integrate(); + + // gather the walker's measurements and average them across the processes. + // Then it computes the final integration results. + // Postcondition: DcaData contains Sigma, G_r_t, G_r_w, G_k_w, G_k_t + double finalize(); + + // Calls finalize(). In addition: + // Postcondition: dca_info_struct contains metadata on the integration. + // Returns: L2 difference between Sigma and Sigma_cluster. + double finalize(DcaLoopData& dca_info_struct); + + double computeDensity() const; + + template + void write(Writer& /*writer*/) {} + + // For testing purposes. + // Returns the function G(k,w) without averaging across MPI ranks. + auto local_G_k_w() const; + +protected: // thread jacket interface. + using ParametersType = Parameters; + using DataType = Data; + using Rng = typename Parameters::random_number_generator; + using Profiler = typename Parameters::profiler_type; + using Concurrency = typename Parameters::concurrency_type; + using Lattice = typename Parameters::lattice_type; + + using Walker = ctint::CtintWalkerChoice; + using Accumulator = ctint::CtintAccumulator; + +private: + using BDmn = func::dmn_0; + using SDmn = func::dmn_0; + using CDA = ClusterDomainAliases; + using KDmn = typename CDA::KClusterDmn; + using RDmn = typename CDA::RClusterDmn; + using Nu = func::dmn_variadic; + using TDmn = func::dmn_0; + using WDmn = func::dmn_0; + using LabelDomain = func::dmn_variadic; + + using SpGreensFunction = + func::function, func::dmn_variadic>; + +protected: // Protected for testing purposes. + void warmUp(); + + void measure(); + + void computeG_k_w(const SpGreensFunction& G0, const SpGreensFunction& M_k_w, + SpGreensFunction& G_k_w) const; + + void computeSigma(const SpGreensFunction& G, const SpGreensFunction& G0, + SpGreensFunction& Sigma) const; + + // Returns: average sign. + double gatherMAndG4(SpGreensFunction& M, bool compute_error) const; + + double L2Difference() const; + + void computeErrorBars() const {} + +protected: + Parameters& parameters_; + Concurrency& concurrency_; + Data& data_; + + // Stores the integration result + Accumulator accumulator_; + + double total_time_ = 0; + double warm_up_time_ = 0; + int dca_iteration_ = 0; + +private: + bool perform_tp_accumulation_; + const LabelDomain label_dmn_; + std::unique_ptr walker_; + // Walker input. + ctint::G0Interpolation g0_; + Rng rng_; +}; + +template +CtintClusterSolver::CtintClusterSolver(Parameters& parameters_ref, + Data& data_ref) + : parameters_(parameters_ref), + concurrency_(parameters_.get_concurrency()), + data_(data_ref), + + accumulator_(parameters_, data_), + + rng_(concurrency_.id(), concurrency_.number_of_processors(), parameters_.get_seed()) { + Walker::setDMatrixBuilder(g0_); + // TimeCorrelator::setG0(g0_); + Walker::setInteractionVertices(data_, parameters_); + + if (concurrency_.id() == concurrency_.first()) + std::cout << "\n\n\t CT-INT Integrator is born \n\n"; +} + +template +CtintClusterSolver::~CtintClusterSolver() { + if (concurrency_.id() == concurrency_.first()) + std::cout << "\n\n\t CT-INT Integrator has died \n\n"; +} + +template +void CtintClusterSolver::initialize(int dca_iteration) { + dca_iteration_ = dca_iteration; + + g0_.initialize(ctint::details::shrinkG0(data_.G0_r_t_cluster_excluded)); + + Walker::setDMatrixAlpha(parameters_.getAlphas(), parameters_.adjustAlphaDd()); + + perform_tp_accumulation_ = + parameters_.isAccumulatingG4() && dca_iteration == parameters_.get_dca_iterations() - 1; + accumulator_.initialize(dca_iteration_); +} + +template +void CtintClusterSolver::integrate() { + walker_ = std::make_unique(parameters_, data_, rng_, 0); + walker_->initialize(dca_iteration_); + + dca::profiling::WallTime start_time; + auto getTime = [&]() { + dca::profiling::Duration split_time(dca::profiling::WallTime(), start_time); + return split_time.sec + 1.e-6 * split_time.usec; + }; + + if (concurrency_.id() == concurrency_.first()) + std::cout << "\n\t\t Warm up has started.\n" << std::endl; + warmUp(); + warm_up_time_ = getTime(); + + if (concurrency_.id() == concurrency_.first()) + std::cout << "\n\t\t Measuring has started.\n\n"; + measure(); + + total_time_ = getTime(); + + if (concurrency_.id() == concurrency_.first()) { + std::cout << "\n\tMeasuring has ended. Done " << parameters_.get_measurements()[dca_iteration_] + << " measurements.\n"; + walker_->printSummary(); + } +} + +template +double CtintClusterSolver::finalize() { + bool compute_error = false; + if (dca_iteration_ == parameters_.get_dca_iterations() - 1) { + if (parameters_.get_error_computation_type() == ErrorComputationType::JACK_KNIFE) { + if (concurrency_.id() == concurrency_.first()) + std::cout << "Computing jack knife error.\n\n"; + compute_error = true; + } + else if (parameters_.get_error_computation_type() == ErrorComputationType::STANDARD_DEVIATION) + std::cout << "CT-INT does not support ErrorComputationType::STANDARD_DEVIATION.\n" + << "Error computation will be skipped.\n"; + } + + SpGreensFunction M; + + // average M across ranks. + double avg_sign = gatherMAndG4(M, compute_error); + + // compute G_r_t and save it into data_. + computeG_k_w(data_.G0_k_w_cluster_excluded, M, data_.G_k_w); + symmetrize::execute(data_.G_k_w); + + // transform G_k_w and save into data_. + math::transform::FunctionTransform::execute(data_.G_k_w, data_.G_r_w); + symmetrize::execute(data_.G_r_w); + + // compute and save Sigma into data_ + // TODO: check if a better estimate exists + computeSigma(data_.G_k_w, data_.G0_k_w_cluster_excluded, data_.Sigma); + + // compute error + if (compute_error) { + data_.get_Sigma_error() = concurrency_.jackknifeError(data_.Sigma); + data_.get_G_k_w_error() = concurrency_.jackknifeError(data_.G_k_w); + if (perform_tp_accumulation_) { + for (int channel = 0; channel < data_.get_G4().size(); ++channel) + data_.get_G4_error()[channel] = concurrency_.jackknifeError(data_.get_G4()[channel]); + } + } + + // Fourier transform the Green's function. + // TODO check and write function + auto G_k_w_copy = data_.G_k_w; + G_k_w_copy -= data_.G0_k_w_cluster_excluded; + math::transform::FunctionTransform::execute(G_k_w_copy, data_.G_k_t); + data_.G_k_t += data_.G0_k_t_cluster_excluded; + math::transform::FunctionTransform::execute(data_.G_k_t, data_.G_r_t); + + auto local_time = total_time_; + concurrency_.sum(total_time_); + auto gflop = accumulator_.getFLOPs() * 1e-9; + concurrency_.sum(gflop); + + if (concurrency_.id() == 0) { + std::cout << "\n\t\t Collected measurements \t" << dca::util::print_time() << "\n" + << "\n\t\t\t QMC-local-time : " << local_time << " [sec]" + << "\n\t\t\t QMC-total-time : " << total_time_ << " [sec]" + << "\n\t\t\t Gflop : " << gflop << " [Gf]" + << "\n\t\t\t Gflop/s : " << gflop / local_time << " [Gf/s]" + << "\n\t\t\t sign : " << avg_sign << "\n\t\t\t Density = " << computeDensity() + << "\n" + << std::endl; + } + + return avg_sign; +} + +template +double CtintClusterSolver::finalize( + DcaLoopData& loop_data) { + double avg_sign = finalize(); + // Compute and save into loop_data Sigma_zero_mom and std deviation + for (int nu = 0; nu < Nu::dmn_size(); nu++) { + for (int k = 0; k < KDmn::dmn_size(); k++) { + std::vector x; + for (int l = 0; l < WDmn::dmn_size() / 4; l++) + x.push_back(real(data_.Sigma(nu, nu, k, l))); + + loop_data.Sigma_zero_moment(nu, k, dca_iteration_) = math::statistics::util::mean(x); + loop_data.standard_deviation(nu, k, dca_iteration_) = + math::statistics::util::standard_deviation(x); + } + } + + loop_data.average_expansion_order(dca_iteration_) = accumulator_.avgOrder(); + loop_data.sign(dca_iteration_) = avg_sign; // This is already averaged. + loop_data.MC_integration_per_mpi_task(dca_iteration_) = total_time_; // This is already averaged. + loop_data.thermalization_per_mpi_task(dca_iteration_) = warm_up_time_; + + if (dca_iteration_ == parameters_.get_dca_iterations() - 1) { + concurrency_.delayedSum(loop_data.Sigma_zero_moment); + concurrency_.delayedSum(loop_data.standard_deviation); + concurrency_.delayedSum(loop_data.average_expansion_order); + concurrency_.delayedSum(loop_data.thermalization_per_mpi_task); + + concurrency_.resolveSums(); + + loop_data.Sigma_zero_moment /= concurrency_.number_of_processors(); + loop_data.Sigma_zero_moment /= concurrency_.number_of_processors(); + loop_data.standard_deviation /= concurrency_.number_of_processors(); + loop_data.average_expansion_order /= concurrency_.number_of_processors(); + loop_data.thermalization_per_mpi_task /= concurrency_.number_of_processors(); + } + + // Free walker memory for the dca loop. + walker_.release(); + // Compute and return L2 difference between Sigma and Sigma cluster. + return loop_data.L2_Sigma_difference(dca_iteration_) = L2Difference(); +} + +template +void CtintClusterSolver::warmUp() { + const int n_sweep = parameters_.get_warm_up_sweeps(); + for (int i = 0; i < n_sweep; i++) { + walker_->doSweep(); + + walker_->updateShell(i, n_sweep); + } + + walker_->markThermalized(); +} + +template +void CtintClusterSolver::measure() { + const int n_meas = parallel::util::getWorkload(parameters_.get_measurements()[dca_iteration_], 1, + 0, concurrency_); + + for (int i = 0; i < n_meas; i++) { + { + Profiler profiler("updating", "QMCI", __LINE__); + walker_->doSweep(); + } + { + Profiler profiler("measurements", "QMCI", __LINE__); + accumulator_.accumulate(*walker_); + } + walker_->updateShell(i, n_meas); + } + + accumulator_.finalize(); +} + +template +void CtintClusterSolver::computeG_k_w( + const SpGreensFunction& G0, const SpGreensFunction& M_k_w, SpGreensFunction& G_k_w) const { + const int matrix_dim = Nu::dmn_size(); + dca::linalg::Matrix, dca::linalg::CPU> G0_M(matrix_dim, matrix_dim); + + const char op = 'N'; + const double one_over_beta = 1. / parameters_.get_beta(); + + // G(w) = g0_(w) - g0_(w) *M(w)* g0_(w) / beta + G_k_w = G0; + for (int k_ind = 0; k_ind < KDmn::dmn_size(); k_ind++) { + for (int w_ind = 0; w_ind < WDmn::dmn_size(); w_ind++) { + // G0_M <- G0 * M + dca::linalg::blas::gemm(&op, &op, matrix_dim, matrix_dim, matrix_dim, 1., + &G0(0, 0, k_ind, w_ind), matrix_dim, &M_k_w(0, 0, k_ind, w_ind), + matrix_dim, 0., G0_M.ptr(), G0_M.leadingDimension()); + + // G -= G0 M G0 / beta + dca::linalg::blas::gemm(&op, &op, matrix_dim, matrix_dim, matrix_dim, -one_over_beta, + G0_M.ptr(), G0_M.leadingDimension(), &G0(0, 0, k_ind, w_ind), + matrix_dim, 1., &G_k_w(0, 0, k_ind, w_ind), matrix_dim); + } + } +} + +template +void CtintClusterSolver::computeSigma( + const SpGreensFunction& G, const SpGreensFunction& G0, SpGreensFunction& Sigma) const { + const int matrix_dim = Nu::dmn_size(); + + dca::linalg::Matrix, dca::linalg::CPU> G_inv(matrix_dim); + dca::linalg::Matrix, dca::linalg::CPU> G0_inv(matrix_dim); + dca::linalg::Vector ipiv; + dca::linalg::Vector, dca::linalg::CPU> work; + + // Sigma = 1/G0 - 1/G + for (int k_ind = 0; k_ind < KDmn::dmn_size(); k_ind++) { + for (int w_ind = 0; w_ind < WDmn::dmn_size(); w_ind++) { + dca::linalg::matrixop::copyArrayToMatrix(matrix_dim, matrix_dim, &G(0, 0, k_ind, w_ind), + matrix_dim, G_inv); + dca::linalg::matrixop::smallInverse(G_inv, ipiv, work); + + dca::linalg::matrixop::copyArrayToMatrix(matrix_dim, matrix_dim, &G0(0, 0, k_ind, w_ind), + matrix_dim, G0_inv); + dca::linalg::matrixop::smallInverse(G0_inv, ipiv, work); + + for (int nu2 = 0; nu2 < matrix_dim; ++nu2) + for (int nu1 = 0; nu1 < matrix_dim; ++nu1) + Sigma(nu1, nu2, k_ind, w_ind) = G0_inv(nu1, nu2) - G_inv(nu1, nu2); + } + } + + symmetrize::execute(data_.Sigma, data_.H_symmetry); + // TODO : if it is needed implement. + // if (parameters_.adjust_self_energy_for_double_counting()) + // adjust_self_energy_for_double_counting(); +} + +template +double CtintClusterSolver::L2Difference() const { + const double alpha = parameters_.get_self_energy_mixing_factor(); + + for (int l = 0; l < data_.Sigma.size(); l++) + data_.Sigma(l) = alpha * data_.Sigma(l) + (1. - alpha) * data_.Sigma_cluster(l); + + const int offset = std::min(1, WDmn::dmn_size() / 2); + + double diff_L2 = 0.; + for (int w_ind = WDmn::dmn_size() / 2; w_ind < WDmn::dmn_size() / 2 + offset; w_ind++) { + for (int k_ind = 0; k_ind < KDmn::dmn_size(); k_ind++) { + for (int l1 = 0; l1 < Nu::dmn_size(); l1++) { + diff_L2 += std::pow( + std::abs(data_.Sigma(l1, l1, k_ind, w_ind) - data_.Sigma_cluster(l1, l1, k_ind, w_ind)), + 2); + } + } + } + + double L2_error = std::sqrt(diff_L2) / double(KDmn::dmn_size()); + if (concurrency_.id() == concurrency_.first()) + std::cout << "\n\t\t |Sigma_QMC - Sigma_cg|_2 ~ " << L2_error << "\n\n"; + + return L2_error; +} + +template +double CtintClusterSolver::computeDensity() const { + double result(0.); + const int t0_minus = TDmn::dmn_size() / 2 - 1; + for (int i = 0; i < Nu::dmn_size(); i++) + result += data_.G_r_t(i, i, RDmn::parameter_type::origin_index(), t0_minus); + + return result; +} + +template +double CtintClusterSolver::gatherMAndG4(SpGreensFunction& M, + bool compute_error) const { + const auto& M_r = accumulator_.get_sign_times_M_r_w(); + math::transform::FunctionTransform::execute(M_r, M); + + double sign = accumulator_.get_accumulated_sign(); + + symmetrize::execute(M, data_.H_symmetry); + + // TODO: delay sum. + auto collect = [&](auto& f) { + if (compute_error) + concurrency_.leaveOneOutSum(f); + else + concurrency_.sum(f); + }; + + collect(M); + collect(sign); + + std::size_t n_meas = accumulator_.get_number_of_measurements(); + concurrency_.sum(n_meas); + + M /= std::complex(sign, 0.); + + if (perform_tp_accumulation_) { + for (int channel = 0; channel < data_.get_G4().size(); ++channel) { + auto& G4 = data_.get_G4()[channel]; + G4 = accumulator_.get_sign_times_G4()[channel]; + collect(G4); + G4 /= sign * parameters_.get_beta() * parameters_.get_beta(); + } + } + + return sign / double(n_meas); +} + +template +auto CtintClusterSolver::local_G_k_w() const { + const auto& M_r = accumulator_.get_sign_times_M_r_w(); + SpGreensFunction M; + math::transform::FunctionTransform::execute(M_r, M); + + const double sign = accumulator_.get_accumulated_sign(); + + M /= sign; + SpGreensFunction G_k_w("G_k_w"); + computeG_k_w(data_.G0_k_w_cluster_excluded, M, G_k_w); + + return G_k_w; +} + +} // namespace solver +} // namespace phys +} // namespace dca + +#endif // DCA_PHYS_DCA_STEP_CLUSTER_SOLVER_CTINT_CTINT_CLUSTER_SOLVER_HPP diff --git a/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_base.hpp b/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_base.hpp index daf167320..3ce30136b 100644 --- a/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_base.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_base.hpp @@ -61,6 +61,9 @@ class CtintWalkerBase { using MatrixPair = std::array, 2>; using CudaStream = linalg::util::CudaStream; + using Scalar = Real; + constexpr static linalg::DeviceType device = linalg::CPU; + protected: // The class is not instantiable. CtintWalkerBase(const Parameters& pars_ref, Rng& rng_ref, int id = 0); @@ -71,10 +74,6 @@ class CtintWalkerBase { return configuration_; } - int getSign() const { - return sign_; - } - void computeM(MatrixPair& m_accum) const; void markThermalized(); @@ -92,7 +91,7 @@ class CtintWalkerBase { double avgOrder() const { return order_avg_.count() ? order_avg_.mean() : order(); } - int sign() const { + int get_sign() const { return sign_; } @@ -100,12 +99,16 @@ class CtintWalkerBase { return Real(n_accepted_) / Real(n_steps_); } - void initialize(); + void initialize(int iter); const auto& get_configuration() const { return configuration_; } + const auto& get_matrix_configuration() const { + return configuration_.get_sectors(); + } + void updateShell(int meas_id, int meas_to_do) const; void printSummary() const; @@ -152,6 +155,8 @@ class CtintWalkerBase { return *streams_[s]; } + static void sumConcurrency(const Concurrency&) {} + protected: // typedefs using RDmn = typename Parameters::RClusterDmn; @@ -196,6 +201,8 @@ class CtintWalkerBase { float flop_ = 0.; + double sweeps_per_meas_ = 1.; + private: linalg::Vector ipiv_; linalg::Vector work_; @@ -221,8 +228,11 @@ CtintWalkerBase::CtintWalkerBase(const Parameters& parameters_ total_interaction_(vertices_.integratedInteraction()) {} template -void CtintWalkerBase::initialize() { +void CtintWalkerBase::initialize(int iteration) { assert(total_interaction_); + + sweeps_per_meas_ = parameters_.get_sweeps_per_measurement().at(iteration); + if (!configuration_.size()) { // Do not initialize config if it was read. while (parameters_.getInitialConfigurationSize() > configuration_.size()) { configuration_.insertRandom(rng_); @@ -268,12 +278,11 @@ void CtintWalkerBase::updateSweepAverages() { template void CtintWalkerBase::markThermalized() { - if (partial_order_avg_.mean() == 0) - throw(std::runtime_error("The average expansion order is 0.")); + // if (partial_order_avg_.mean() == 0) + // throw(std::runtime_error("The average expansion order is 0.")); thermalized_ = true; - nb_steps_per_sweep_ = - std::ceil(parameters_.get_sweeps_per_measurement() * partial_order_avg_.mean()); + nb_steps_per_sweep_ = std::max(1., std::ceil(sweeps_per_meas_ * partial_order_avg_.mean())); order_avg_.reset(); sign_avg_.reset(); diff --git a/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_cpu.hpp b/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_cpu.hpp index b25236cf1..0cb16f00d 100644 --- a/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_cpu.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_cpu.hpp @@ -49,8 +49,6 @@ class CtintWalker : public CtintWalkerBase : public CtintWalkerBase, 2> matrix_removal_list_; std::array, 2> matrix_source_list_; std::vector removal_list_; + + // Number of random values to use to maintain testing consistency with the submatrix walker. + const unsigned n_removal_rngs_; }; template CtintWalker::CtintWalker(const Parameters& parameters_ref, const Data& /*data*/, Rng& rng_ref, int id) - : BaseClass(parameters_ref, rng_ref, id), det_ratio_{1, 1} {} - -template -void CtintWalker::initialize() { - BaseClass::initialize(); -} + : BaseClass(parameters_ref, rng_ref, id), + det_ratio_{1, 1}, + n_removal_rngs_(configuration_.getDoubleUpdateProb() ? 3 : 1) {} template void CtintWalker::doSweep() { @@ -149,7 +147,9 @@ void CtintWalker::doStep() { if (configuration_.size()) n_accepted_ += tryVertexRemoval(); else { - rng_(), rng_(), rng_(); // Burn random numbers for testing consistency. + // Burn random numbers for testing consistency. + for (unsigned i = 0; i < n_removal_rngs_; ++i) + rng_(); } } @@ -238,7 +238,11 @@ Real CtintWalker::insertionProbability(const int template Real CtintWalker::removalProbability() { - const auto candidates = configuration_.randomRemovalCandidate(rng_); + std::array removal_rngs; + for(unsigned i = 0; i < n_removal_rngs_; ++i) + removal_rngs[i] = rng_(); + + const auto candidates = configuration_.randomRemovalCandidateSlow(removal_rngs); removal_list_.clear(); for (int candidate : candidates) { if (candidate != -1) diff --git a/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_cpu_submatrix.hpp b/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_cpu_submatrix.hpp index 1b514232d..64a6bb409 100644 --- a/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_cpu_submatrix.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_cpu_submatrix.hpp @@ -50,7 +50,7 @@ class CtintWalkerSubmatrixCpu : public CtintWalkerBase { CtintWalkerSubmatrixCpu(const Parameters& pars_ref, const Data& /*data*/, Rng& rng_ref, int id = 0); - void initialize(); + void initialize(int iter); virtual ~CtintWalkerSubmatrixCpu() = default; @@ -222,8 +222,8 @@ CtintWalkerSubmatrixCpu::CtintWalkerSubmatrixCp } template -void CtintWalkerSubmatrixCpu::initialize() { - BaseClass::initialize(); +void CtintWalkerSubmatrixCpu::initialize(int iter) { + BaseClass::initialize(iter); transformM(); } diff --git a/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_gpu_submatrix.hpp b/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_gpu_submatrix.hpp index f3c277147..9a8dafee3 100644 --- a/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_gpu_submatrix.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ctint/walker/ctint_walker_gpu_submatrix.hpp @@ -58,7 +58,7 @@ class CtintWalkerSubmatrixGpu : public CtintWalkerSubmatrixCpu& m_accum); - void initialize(); + void initialize(int iter); void doSweep() override; @@ -136,8 +136,8 @@ CtintWalkerSubmatrixGpu::CtintWalkerSubmatrixGp } template -void CtintWalkerSubmatrixGpu::initialize() { - BaseClass::initialize(); +void CtintWalkerSubmatrixGpu::initialize(int iter) { + BaseClass::initialize(iter); for (int s = 0; s < 2; ++s) { M_dev_[s].setAsync(M_[s], get_stream(s)); diff --git a/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/sp/sp_accumulator.hpp b/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/sp/sp_accumulator.hpp index d50b63649..582742386 100644 --- a/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/sp/sp_accumulator.hpp +++ b/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/sp/sp_accumulator.hpp @@ -24,6 +24,7 @@ #include "dca/math/nfft/dnfft_1d.hpp" #include "dca/linalg/device_type.hpp" #include "dca/linalg/matrix.hpp" +#include "dca/linalg/util/cuda_stream.hpp" #include "dca/phys/error_computation_type.hpp" #include "dca/phys/domains/quantum/electron_band_domain.hpp" #include "dca/phys/domains/quantum/electron_spin_domain.hpp" @@ -36,11 +37,14 @@ namespace solver { namespace accumulator { // dca::phys::solver::accumulator:: -template +template class SpAccumulator; -template -class SpAccumulator { +template +class SpAccumulator { +public: + using Profiler = typename Parameters::profiler_type; + using Scalar = Real; protected: using TDmn = func::dmn_0; using WDmn = func::dmn_0; @@ -51,22 +55,18 @@ class SpAccumulator { using NuDmn = func::dmn_variadic; // orbital-spin index using PDmn = func::dmn_variadic; - using Profiler = typename Parameters::profiler_type; - public: - using ScalarType = double; - - SpAccumulator(/*const*/ Parameters& parameters_ref, bool accumulate_m_squared = false); + SpAccumulator(const Parameters& parameters_ref, bool accumulate_m_squared = false); void resetAccumulation(); template - void accumulate(const std::array, 2>& Ms, + void accumulate(const std::array, 2>& Ms, const std::array& configs, const int sign); void finalize(); - void sumTo(SpAccumulator& other) const; + void sumTo(SpAccumulator& other) const; void synchronizeCopy() {} @@ -74,17 +74,21 @@ class SpAccumulator { const auto& get_sign_times_M_r_w_sqr() const; - template - void syncStreams(const T& ){} + template + void syncStreams(const T&) {} // Returns the allocated device memory in bytes. int deviceFingerprint() const { return 0; } + std::vector get_streams() const { + return std::vector(); + } + protected: constexpr static int oversampling = 8; - /*const*/ Parameters& parameters_; + const Parameters& parameters_; bool initialized_ = false; bool finalized_ = false; @@ -96,18 +100,18 @@ class SpAccumulator { std::unique_ptr M_r_w_, M_r_w_sqr_; private: - using NfftType = math::nfft::Dnfft1D; + using NfftType = math::nfft::Dnfft1D; std::unique_ptr> cached_nfft_obj_; std::unique_ptr> cached_nfft_sqr_obj_; }; -template -SpAccumulator::SpAccumulator(/*const*/ Parameters& parameters_ref, - const bool accumulate_m_sqr) +template +SpAccumulator::SpAccumulator(const Parameters& parameters_ref, + const bool accumulate_m_sqr) : parameters_(parameters_ref), accumulate_m_sqr_(accumulate_m_sqr) {} -template -void SpAccumulator::resetAccumulation() { +template +void SpAccumulator::resetAccumulation() { cached_nfft_obj_ = std::make_unique>(); if (accumulate_m_sqr_) cached_nfft_sqr_obj_ = std::make_unique>(); @@ -118,33 +122,33 @@ void SpAccumulator::resetAccumulation() { initialized_ = true; } -template +template template -void SpAccumulator::accumulate( - const std::array, 2>& Ms, +void SpAccumulator::accumulate( + const std::array, 2>& Ms, const std::array& configs, const int sign) { if (!initialized_) throw(std::logic_error("The accumulator was not initialized.")); const func::dmn_variadic bbr_dmn; - const ScalarType one_div_two_beta = 1. / (2. * parameters_.get_beta()); - // constexpr ScalarType epsilon = std::is_same::value ? 1e-16 : 1e-7; + const Real one_div_two_beta = 1. / (2. * parameters_.get_beta()); + // constexpr Real epsilon = std::is_same::value ? 1e-16 : 1e-7; for (int s = 0; s < 2; ++s) { const auto& config = configs[s]; for (int j = 0; j < config.size(); j++) { const int b_j = config[j].get_left_band(); const int r_j = config[j].get_left_site(); - const ScalarType t_j = config[j].get_tau(); + const Real t_j = config[j].get_tau(); for (int i = 0; i < config.size(); i++) { const int b_i = config[i].get_right_band(); const int r_i = config[i].get_right_site(); - const ScalarType t_i = config[i].get_tau(); + const Real t_i = config[i].get_tau(); const int delta_r = RDmn::parameter_type::subtract(r_j, r_i); const double scaled_tau = (t_i - t_j) * one_div_two_beta; // + (i == j) * epsilon; const int index = bbr_dmn(b_i, b_j, delta_r); - const ScalarType f_val = Ms[s](i, j); + const Real f_val = Ms[s](i, j); (*cached_nfft_obj_)[s].accumulate(index, scaled_tau, sign * f_val); if (accumulate_m_sqr_) @@ -154,12 +158,12 @@ void SpAccumulator::accumulate( } } -template -void SpAccumulator::finalize() { +template +void SpAccumulator::finalize() { if (finalized_) return; - func::function, func::dmn_variadic> tmp("tmp"); - const ScalarType normalization = 1. / RDmn::dmn_size(); + func::function, func::dmn_variadic> tmp("tmp"); + const Real normalization = 1. / RDmn::dmn_size(); auto finalize_function = [&](std::array& ft_objs, MFunction& function) { for (int s = 0; s < 2; ++s) { @@ -185,8 +189,9 @@ void SpAccumulator::finalize() { initialized_ = false; } -template -void SpAccumulator::sumTo(SpAccumulator& other) const { +template +void SpAccumulator::sumTo( + SpAccumulator& other) const { if (!other.cached_nfft_obj_) other.cached_nfft_obj_.reset(new std::array); if (!other.cached_nfft_sqr_obj_ && accumulate_m_sqr_) @@ -199,15 +204,15 @@ void SpAccumulator::sumTo(SpAccumulator -const auto& SpAccumulator::get_sign_times_M_r_w() const { +template +const auto& SpAccumulator::get_sign_times_M_r_w() const { if (!finalized_) throw(std::logic_error("The accumulator was not finalized.")); return *M_r_w_; } -template -const auto& SpAccumulator::get_sign_times_M_r_w_sqr() const { +template +const auto& SpAccumulator::get_sign_times_M_r_w_sqr() const { if (!finalized_) throw(std::logic_error("The accumulator was not finalized.")); if (!accumulate_m_sqr_) @@ -215,9 +220,9 @@ const auto& SpAccumulator::get_sign_times_M_r_w_sqr() c return *M_r_w_sqr_; } -} // accumualtor -} // solver -} // phys -} // dca +} // namespace accumulator +} // namespace solver +} // namespace phys +} // namespace dca #endif // DCA_PHYS_DCA_STEP_CLUSTER_SOLVER_SHARED_TOOLS_ACCUMULATION_SP_SP_ACCUMULATOR_HPP diff --git a/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/sp/sp_accumulator_gpu.hpp b/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/sp/sp_accumulator_gpu.hpp index f4c17bd8f..20665eb0d 100644 --- a/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/sp/sp_accumulator_gpu.hpp +++ b/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/sp/sp_accumulator_gpu.hpp @@ -25,8 +25,8 @@ #include #include -#include "dca/linalg/util/cuda_stream.hpp" #include "dca/linalg/util/cuda_event.hpp" +#include "dca/linalg/util/cuda_stream.hpp" #include "dca/math/nfft/dnfft_1d_gpu.hpp" #include "dca/phys/error_computation_type.hpp" @@ -36,10 +36,11 @@ namespace solver { namespace accumulator { // dca::phys::solver::accumulator:: -template -class SpAccumulator : public SpAccumulator { +template +class SpAccumulator + : public SpAccumulator { private: - using BaseClass = SpAccumulator; + using BaseClass = SpAccumulator; using typename BaseClass::BDmn; using typename BaseClass::PDmn; @@ -47,25 +48,24 @@ class SpAccumulator : public SpAccumulator - void accumulate(const std::array, 2>& Ms, + void accumulate(const std::array, 2>& Ms, const std::array& configs, const int sign); // For testing purposes. template - void accumulate(const std::array, 2>& Ms, + void accumulate(const std::array, 2>& Ms, const std::array& configs, const int sign); void finalize(); - void sumTo(SpAccumulator& other); + void sumTo(SpAccumulator& other); void synchronizeCopy() { cached_nfft_obj_[0].synchronizeCopy(); @@ -73,12 +73,12 @@ class SpAccumulator : public SpAccumulator{&streams_[0], &streams_[1]}; } // Returns the allocated device memory in bytes. @@ -95,30 +95,30 @@ class SpAccumulator : public SpAccumulator streams_; - using NfftType = math::nfft::Dnfft1DGpu; + using NfftType = math::nfft::Dnfft1DGpu; std::array cached_nfft_obj_; }; -template -SpAccumulator::SpAccumulator(/*const*/ Parameters& parameters_ref, - const bool accumulate_m_sqr) +template +SpAccumulator::SpAccumulator(const Parameters& parameters_ref, + const bool accumulate_m_sqr) : BaseClass(parameters_ref, accumulate_m_sqr), streams_(), cached_nfft_obj_{NfftType(parameters_.get_beta(), streams_[0], accumulate_m_sqr), NfftType(parameters_.get_beta(), streams_[1], accumulate_m_sqr)} {} -template -void SpAccumulator::resetAccumulation() { +template +void SpAccumulator::resetAccumulation() { for (int s = 0; s < 2; ++s) cached_nfft_obj_[s].resetAccumulation(); finalized_ = false; } -template +template template -void SpAccumulator::accumulate( - const std::array, 2>& Ms, +void SpAccumulator::accumulate( + const std::array, 2>& Ms, const std::array& configs, const int sign) { if (finalized_) throw(std::logic_error("The accumulator is already finalized.")); @@ -129,24 +129,24 @@ void SpAccumulator::accumulate( cached_nfft_obj_[s].accumulate(Ms[s], configs[s], sign); } -template +template template -void SpAccumulator::accumulate( - const std::array, 2>& Ms, +void SpAccumulator::accumulate( + const std::array, 2>& Ms, const std::array& configs, const int sign) { - std::array, 2> M_dev; + std::array, 2> M_dev; for (int s = 0; s < 2; ++s) M_dev[s].setAsync(Ms[s], streams_[s]); accumulate(M_dev, configs, sign); } -template -void SpAccumulator::finalize() { +template +void SpAccumulator::finalize() { if (finalized_) return; - func::function, func::dmn_variadic> tmp("tmp"); - const ScalarType normalization = 1. / RDmn::dmn_size(); + func::function, func::dmn_variadic> tmp("tmp"); + const Real normalization = 1. / RDmn::dmn_size(); using MFunction = typename BaseClass::MFunction; // TODO: reuse base class. @@ -173,8 +173,9 @@ void SpAccumulator::finalize() { finalized_ = true; } -template -void SpAccumulator::sumTo(SpAccumulator& other) { +template +void SpAccumulator::sumTo( + SpAccumulator& other) { for (int s = 0; s < 2; ++s) other.cached_nfft_obj_[s] += cached_nfft_obj_[s]; } diff --git a/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/ndft/cached_ndft_gpu.hpp b/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/ndft/cached_ndft_gpu.hpp index 7371625ca..13546cfee 100644 --- a/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/ndft/cached_ndft_gpu.hpp +++ b/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/ndft/cached_ndft_gpu.hpp @@ -194,7 +194,7 @@ double CachedNdft:: auto& T_times_M = M_out; bool realloc = T_times_M.resizeNoCopy(std::make_pair(nw / 2 * n_orbitals_, order)); - util::ignoreUnused(realloc); + dca::util::ignoreUnused(realloc); assert(!realloc); T_times_M.setToZero(stream_); diff --git a/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/tp_accumulator.hpp b/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/tp_accumulator.hpp index 4ba6bd95a..44b1b25c7 100644 --- a/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/tp_accumulator.hpp +++ b/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/tp_accumulator.hpp @@ -22,6 +22,7 @@ #include "dca/linalg/matrix.hpp" #include "dca/linalg/matrix_view.hpp" #include "dca/linalg/matrixop.hpp" +#include "dca/linalg/util/cuda_stream.hpp" #include "dca/math/function_transform/special_transforms/space_transform_2D.hpp" #include "dca/phys/dca_data/dca_data.hpp" #include "dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/ndft/cached_ndft_cpu.hpp" @@ -94,8 +95,8 @@ class TpAccumulator { // In: M_array: stores the M matrix for each spin sector. // In: configs: stores the walker's configuration for each spin sector. // In: sign: sign of the configuration. - template - double accumulate(const std::array, 2>& M_pair, + template + double accumulate(const std::array, 2>& M_pair, const std::array& configs, int sign); // Empty method for compatibility with GPU version. @@ -119,6 +120,10 @@ class TpAccumulator { return 0; } + linalg::util::CudaStream* get_stream() const { + return nullptr; + } + protected: void initializeG0(); @@ -132,8 +137,8 @@ class TpAccumulator { Complex getGSingleband(int s, int k1, int k2, int w1, int w2) const; - template - float computeM(const std::array, 2>& M_pair, + template + float computeM(const std::array, 2>& M_pair, const std::array& configs); double updateG4(int channel_id); @@ -226,9 +231,9 @@ void TpAccumulator::initializeG0() { } template -template +template double TpAccumulator::accumulate( - const std::array, 2>& M_pair, + const std::array, 2>& M_pair, const std::array& configs, const int sign) { Profiler profiler("accumulate", "tp-accumulation", __LINE__, thread_id_); double gflops(0.); @@ -246,9 +251,9 @@ double TpAccumulator::accumulate( } template -template +template float TpAccumulator::computeM( - const std::array, 2>& M_pair, + const std::array, 2>& M_pair, const std::array& configs) { float flops = 0.; diff --git a/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/tp_accumulator_gpu.hpp b/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/tp_accumulator_gpu.hpp index 497c6d894..43248347b 100644 --- a/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/tp_accumulator_gpu.hpp +++ b/include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/tp_accumulator_gpu.hpp @@ -21,7 +21,7 @@ #include #include -#include "dca/config/accumulation_options.hpp" +#include "dca/config/mc_options.hpp" #include "dca/linalg/lapack/magma.hpp" #include "dca/linalg/reshapable_matrix.hpp" #include "dca/linalg/util/allocators/managed_allocator.hpp" @@ -69,8 +69,8 @@ class TpAccumulator : public TpAccumulator - float accumulate(const std::array, 2>& M, + template + float accumulate(const std::array, 2>& M, const std::array& configs, int sign); // CPU input. For testing purposes. @@ -85,8 +85,8 @@ class TpAccumulator : public TpAccumulator : public TpAccumulator : public TpAccumulator - float computeM(const std::array, 2>& M_pair, + template + float computeM(const std::array, 2>& M_pair, const std::array& configs); float updateG4(const std::size_t channel_index); @@ -155,7 +155,7 @@ class TpAccumulator : public TpAccumulator : public TpAccumulator; using RMatrix = - linalg::ReshapableMatrix>; + linalg::ReshapableMatrix>; using MatrixHost = linalg::Matrix; std::array queues_; - std::array streams_; linalg::util::CudaEvent event_; std::vector> workspaces_; @@ -193,8 +192,7 @@ class TpAccumulator : public TpAccumulator; static inline G0DevType& get_G0(); - using G4DevType = - linalg::Vector>; + using G4DevType = linalg::Vector>; static inline std::vector& get_G4(); }; @@ -204,15 +202,14 @@ TpAccumulator::TpAccumulator( const Parameters& pars, const int thread_id) : BaseClass(G0, pars, thread_id), queues_(), - streams_{queues_[0].getStream(), queues_[1].getStream()}, ndft_objs_{NdftType(queues_[0]), NdftType(queues_[1])}, space_trsf_objs_{DftType(n_pos_frqs_, queues_[0]), DftType(n_pos_frqs_, queues_[1])} { initializeG4Helpers(); // Create shared workspaces. - for (int i = 0; i < n_ndft_streams_; ++i) { + for (int i = 0; i < n_ndft_queues_; ++i) { workspaces_.emplace_back(std::make_shared()); - workspaces_[i]->setStream(streams_[i]); + workspaces_[i]->setStream(queues_[i]); ndft_objs_[i].setWorkspace(workspaces_[i]); space_trsf_objs_[i].setWorkspace(workspaces_[i]); } @@ -220,9 +217,9 @@ TpAccumulator::TpAccumulator( template void TpAccumulator::resetAccumulation(const unsigned int dca_loop) { - static util::OncePerLoopFlag flag; + static dca::util::OncePerLoopFlag flag; - util::callOncePerLoop(flag, dca_loop, [&]() { + dca::util::callOncePerLoop(flag, dca_loop, [&]() { resetG4(); initializeG0(); synchronizeStreams(); @@ -249,7 +246,7 @@ void TpAccumulator::initializeG0() { for (int b1 = 0; b1 < n_bands_; ++b1) G0_host[s](bkw_dmn(b1, k, w), b2) = (*G0_ptr_)(b1, s, b2, s, k, w + sp_index_offset); - G0[s].setAsync(G0_host[s], streams_[s]); + G0[s].setAsync(G0_host[s], queues_[s]); } } @@ -262,10 +259,10 @@ void TpAccumulator::resetG4() { try { typename BaseClass::TpDomain tp_dmn; if (!multiple_accumulators_) { - G4_channel.setStream(streams_[0]); + G4_channel.setStream(queues_[0]); } G4_channel.resizeNoCopy(tp_dmn.get_size()); - G4_channel.setToZeroAsync(streams_[0]); + G4_channel.setToZeroAsync(queues_[0]); } catch (std::bad_alloc& err) { std::cerr << "Failed to allocate G4 on device.\n"; @@ -291,9 +288,9 @@ void TpAccumulator::initializeG4Helpers() const { } template -template +template float TpAccumulator::accumulate( - const std::array, 2>& M, + const std::array, 2>& M, const std::array& configs, const int sign) { Profiler profiler("accumulate", "tp-accumulation", __LINE__, thread_id_); float flop = 0; @@ -321,17 +318,17 @@ float TpAccumulator::accumulate( const std::array& configs, const int sign) { std::array, 2> M_dev; for (int s = 0; s < 2; ++s) - M_dev[s].setAsync(M[s], streams_[0]); + M_dev[s].setAsync(M[s], queues_[0]); return accumulate(M_dev, configs, sign); } template -template +template float TpAccumulator::computeM( - const std::array, 2>& M_pair, + const std::array, 2>& M_pair, const std::array& configs) { - auto stream_id = [&](const int s) { return n_ndft_streams_ == 1 ? 0 : s; }; + auto stream_id = [&](const int s) { return n_ndft_queues_ == 1 ? 0 : s; }; float flop = 0.; @@ -351,9 +348,9 @@ float TpAccumulator::computeM( template void TpAccumulator::computeG() { - if (n_ndft_streams_ == 1) { - event_.record(streams_[0]); - event_.block(streams_[1]); + if (n_ndft_queues_ == 1) { + event_.record(queues_[0]); + event_.block(queues_[1]); } { Profiler prf("ComputeG: HOST", "tp-accumulation", __LINE__, thread_id_); @@ -365,14 +362,14 @@ void TpAccumulator::computeG() { } } - event_.record(streams_[1]); - event_.block(streams_[0]); + event_.record(queues_[1]); + event_.block(queues_[0]); } template void TpAccumulator::computeGSingleband(const int s) { details::computeGSingleband(G_[s].ptr(), G_[s].leadingDimension(), get_G0()[s].ptr(), - KDmn::dmn_size(), n_pos_frqs_, beta_, streams_[s]); + KDmn::dmn_size(), n_pos_frqs_, beta_, queues_[s]); assert(cudaPeekAtLastError() == cudaSuccess); } @@ -380,7 +377,7 @@ template void TpAccumulator::computeGMultiband(const int s) { details::computeGMultiband(G_[s].ptr(), G_[s].leadingDimension(), get_G0()[s].ptr(), get_G0()[s].leadingDimension(), n_bands_, KDmn::dmn_size(), - n_pos_frqs_, beta_, streams_[s]); + n_pos_frqs_, beta_, queues_[s]); assert(cudaPeekAtLastError() == cudaSuccess); } @@ -397,8 +394,7 @@ float TpAccumulator::updateG4(const std::size_t channel const int nk_exchange = domains::MomentumExchangeDomain::get_size(); // TODO: set stream only if this thread gets exclusive access to G4. - // get_G4().setStream(streams_[0]); - + // get_G4().setStream(queues_[0]); const FourPointType channel = channels_[channel_index]; @@ -407,37 +403,37 @@ float TpAccumulator::updateG4(const std::size_t channel return details::updateG4( get_G4()[channel_index].ptr(), G_[0].ptr(), G_[0].leadingDimension(), G_[1].ptr(), G_[1].leadingDimension(), n_bands_, KDmn::dmn_size(), WTpPosDmn::dmn_size(), nw_exchange, - nk_exchange, sign_, multiple_accumulators_, streams_[0]); + nk_exchange, sign_, multiple_accumulators_, queues_[0]); case PARTICLE_HOLE_MAGNETIC: return details::updateG4( get_G4()[channel_index].ptr(), G_[0].ptr(), G_[0].leadingDimension(), G_[1].ptr(), G_[1].leadingDimension(), n_bands_, KDmn::dmn_size(), WTpPosDmn::dmn_size(), nw_exchange, - nk_exchange, sign_, multiple_accumulators_, streams_[0]); + nk_exchange, sign_, multiple_accumulators_, queues_[0]); case PARTICLE_HOLE_CHARGE: return details::updateG4( get_G4()[channel_index].ptr(), G_[0].ptr(), G_[0].leadingDimension(), G_[1].ptr(), G_[1].leadingDimension(), n_bands_, KDmn::dmn_size(), WTpPosDmn::dmn_size(), nw_exchange, - nk_exchange, sign_, multiple_accumulators_, streams_[0]); + nk_exchange, sign_, multiple_accumulators_, queues_[0]); case PARTICLE_HOLE_LONGITUDINAL_UP_UP: return details::updateG4( get_G4()[channel_index].ptr(), G_[0].ptr(), G_[0].leadingDimension(), G_[1].ptr(), G_[1].leadingDimension(), n_bands_, KDmn::dmn_size(), WTpPosDmn::dmn_size(), nw_exchange, - nk_exchange, sign_, multiple_accumulators_, streams_[0]); + nk_exchange, sign_, multiple_accumulators_, queues_[0]); case PARTICLE_HOLE_LONGITUDINAL_UP_DOWN: return details::updateG4( get_G4()[channel_index].ptr(), G_[0].ptr(), G_[0].leadingDimension(), G_[1].ptr(), G_[1].leadingDimension(), n_bands_, KDmn::dmn_size(), WTpPosDmn::dmn_size(), nw_exchange, - nk_exchange, sign_, multiple_accumulators_, streams_[0]); + nk_exchange, sign_, multiple_accumulators_, queues_[0]); case PARTICLE_PARTICLE_UP_DOWN: return details::updateG4( get_G4()[channel_index].ptr(), G_[0].ptr(), G_[0].leadingDimension(), G_[1].ptr(), G_[1].leadingDimension(), n_bands_, KDmn::dmn_size(), WTpPosDmn::dmn_size(), nw_exchange, - nk_exchange, sign_, multiple_accumulators_, streams_[0]); + nk_exchange, sign_, multiple_accumulators_, queues_[0]); default: throw std::logic_error("Specified four point type not implemented."); @@ -461,7 +457,7 @@ void TpAccumulator::finalize() { template void TpAccumulator::synchronizeStreams() { - for (auto stream : streams_) + for (auto& stream : queues_) cudaStreamSynchronize(stream); } diff --git a/include/dca/phys/dca_step/cluster_solver/shared_tools/util/accumulator.hpp b/include/dca/phys/dca_step/cluster_solver/shared_tools/util/accumulator.hpp index 09776d57a..23127fe0b 100644 --- a/include/dca/phys/dca_step/cluster_solver/shared_tools/util/accumulator.hpp +++ b/include/dca/phys/dca_step/cluster_solver/shared_tools/util/accumulator.hpp @@ -52,15 +52,15 @@ struct MeanType, typename std::enable_if_t; }; -} // details +} // namespace details template class Accumulator { +public: using SampleType = T; using MeanType = typename details::MeanType::type; using CountType = std::size_t; -public: Accumulator() : count_{}, sum_{} {} void addSample(const SampleType& sample) { @@ -68,6 +68,12 @@ class Accumulator { ++count_; } + Accumulator& operator+=(const Accumulator& other) { + count_ += other.count_; + sum_ += other.sum_; + return *this; + } + CountType count() const { return count_; } @@ -90,14 +96,21 @@ class Accumulator { sum_ = {}; } + template + void sumConcurrency(const Concurrency& concurrency) { + // TODO: delay + concurrency.sum(count_); + concurrency.sum(sum_); + } + private: CountType count_; SampleType sum_; }; -} // util -} // solver -} // phys -} // dca +} // namespace util +} // namespace solver +} // namespace phys +} // namespace dca #endif // DCA_PHYS_DCA_STEP_CLUSTER_SOLVER_SHARED_TOOLS_UTIL_ACCUMULATOR_HPP diff --git a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/ss_ct_hyb_cluster_solver.hpp b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/ss_ct_hyb_cluster_solver.hpp index b11e7d6c3..58f7483d7 100644 --- a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/ss_ct_hyb_cluster_solver.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/ss_ct_hyb_cluster_solver.hpp @@ -320,7 +320,7 @@ void SsCtHybClusterSolver::warmUp(Walker& walke walker.updateShell(i, parameters_.get_warm_up_sweeps()); } - walker.is_thermalized() = true; + walker.markThermalized(); if (concurrency_.id() == concurrency_.first()) std::cout << "\n\t\t warm-up has ended\n" << std::endl; diff --git a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/ss_ct_hyb_walker.hpp b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/ss_ct_hyb_walker.hpp index 7eb024a54..520e9a0db 100644 --- a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/ss_ct_hyb_walker.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/ss_ct_hyb_walker.hpp @@ -82,14 +82,17 @@ class SsCtHybWalker { * \brief Initializes the configuration and sets \f$\mu_i = \frac12 \sum_j * \frac{U_{ij}+U_{ji}}{2}\f$. */ - void initialize(); // func::function mu_DC); + void initialize(int iteration); // func::function mu_DC); /*! * \brief Returns if the configuration has gone through a warm-up sweep. */ - bool& is_thermalized() { + bool is_thermalized() const { return thermalized; } + void markThermalized() { + thermalized = true; + } /*! * \brief Goes through an integration sweep. Do N insertion, removal, shift or swap steps. @@ -165,7 +168,7 @@ class SsCtHybWalker { private: parameters_type& parameters; MOMS_type& MOMS; - concurrency_type& concurrency; + const concurrency_type& concurrency; rng_type& rng; @@ -202,6 +205,8 @@ class SsCtHybWalker { double p_0; double p_1; + + double sweeps_per_measurement_ = 1.; }; template @@ -250,7 +255,7 @@ void SsCtHybWalker::printSummary() const { } template -void SsCtHybWalker::initialize() { +void SsCtHybWalker::initialize(int iteration) { ss_hybridization_solver_routines_obj.initialize_functions(); ss_hybridization_walker_routines_obj.initialize_akima_coefficients(F_r_t); @@ -277,12 +282,14 @@ void SsCtHybWalker::initialize() { { configuration.initialize(); - is_thermalized() = false; + thermalized = false; for (int i = 0; i < M.size(); i++) { M(i).resize(0); } } + + sweeps_per_measurement_ = parameters.get_sweeps_per_measurement().at(iteration); } template @@ -329,9 +336,7 @@ void SsCtHybWalker::test_interpolation() { template void SsCtHybWalker::doSweep() { - double factor = 1.; - if (thermalized) - factor = parameters.get_sweeps_per_measurement(); + const double factor = thermalized ? sweeps_per_measurement_ : 1.; int nr_of_segments = std::max(16, configuration.size()); @@ -473,9 +478,9 @@ void SsCtHybWalker::updateShell(const int } } -} // cthyb -} // solver -} // phys -} // dca +} // namespace cthyb +} // namespace solver +} // namespace phys +} // namespace dca #endif // DCA_PHYS_DCA_STEP_CLUSTER_SOLVER_SS_CT_HYB_SS_CT_HYB_WALKER_HPP diff --git a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/anti_segment_tools.hpp b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/anti_segment_tools.hpp index bf1569caf..292b56db8 100644 --- a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/anti_segment_tools.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/anti_segment_tools.hpp @@ -80,7 +80,7 @@ class anti_segment_tools { private: hybridization_routines_type& hybridization_routines; - parameters_type& parameters; + const parameters_type& parameters; MOMS_type& MOMS; configuration_type& configuration; diff --git a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/full_line_tools.hpp b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/full_line_tools.hpp index 02c058e90..95d0772b1 100644 --- a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/full_line_tools.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/full_line_tools.hpp @@ -52,7 +52,7 @@ class full_line_tools { private: hybridization_routines_type& hybridization_routines; - parameters_type& parameters; + const parameters_type& parameters; MOMS_type& MOMS; configuration_type& configuration; diff --git a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/segment_tools.hpp b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/segment_tools.hpp index 0c4ba8e49..bdd0ff15c 100644 --- a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/segment_tools.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/segment_tools.hpp @@ -54,7 +54,7 @@ class segment_tools { private: hybridization_routines_type& hybridization_routines; - parameters_type& parameters; + const parameters_type& parameters; MOMS_type& MOMS; configuration_type& configuration; diff --git a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/shift_segment_tools.hpp b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/shift_segment_tools.hpp index 3402843ab..0e41c031e 100644 --- a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/shift_segment_tools.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/shift_segment_tools.hpp @@ -54,7 +54,7 @@ class shift_segment_tools { private: hybridization_routines_type& hybridization_routines; - parameters_type& parameters; + const parameters_type& parameters; MOMS_type& MOMS; configuration_type& configuration; diff --git a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/ss_hybridization_walker_routines.hpp b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/ss_hybridization_walker_routines.hpp index 4ab0ad8ae..f5eb3a009 100644 --- a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/ss_hybridization_walker_routines.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/ss_hybridization_walker_routines.hpp @@ -70,7 +70,7 @@ class ss_hybridization_walker_routines void initialize() {} void initialize_akima_coefficients(func::function& F_r_t); - parameters_t& get_parameters() { + const parameters_t& get_parameters() { return parameters; } MOMS_t& get_MOMS() { @@ -202,9 +202,9 @@ class ss_hybridization_walker_routines vertex_vertex_matrix_type& M); private: - parameters_t& parameters; + const parameters_t& parameters; MOMS_t& MOMS; - concurrency_type& concurrency; + const concurrency_type& concurrency; configuration_t& configuration; rng_t& rng; diff --git a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/swap_segment_tools.hpp b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/swap_segment_tools.hpp index c0912bf3b..5374a48c4 100644 --- a/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/swap_segment_tools.hpp +++ b/include/dca/phys/dca_step/cluster_solver/ss_ct_hyb/walker_tools/swap_segment_tools.hpp @@ -58,7 +58,7 @@ class swap_segment_tools { private: hybridization_routines_type& hybridization_routines; - parameters_type& parameters; + const parameters_type& parameters; MOMS_type& MOMS; configuration_type& configuration; diff --git a/include/dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_accumulator.hpp b/include/dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_accumulator.hpp index e59a778f2..828f4ddf7 100644 --- a/include/dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_accumulator.hpp +++ b/include/dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_accumulator.hpp @@ -33,16 +33,15 @@ class StdThreadQmciAccumulator : public QmciAccumulator { using Data = typename QmciAccumulator::DataType; public: - StdThreadQmciAccumulator(Parameters& parameters_ref, Data& data_ref, int id); + StdThreadQmciAccumulator(/*const*/ Parameters& parameters_ref, Data& data_ref, int id); ~StdThreadQmciAccumulator(); using QmciAccumulator::finalize; using QmciAccumulator::initialize; - using QmciAccumulator::get_configuration; - template - void updateFrom(walker_type& walker); + template + void updateFrom(Walker& walker); void waitForQmciWalker(); @@ -59,15 +58,7 @@ class StdThreadQmciAccumulator : public QmciAccumulator { return done_; } -protected: - using QmciAccumulator::get_Gflop; - using QmciAccumulator::get_number_of_measurements; - using QmciAccumulator::get_accumulated_sign; - private: - using QmciAccumulator::data_; - using QmciAccumulator::parameters_; - int thread_id_; bool measuring_; std::atomic done_; @@ -76,7 +67,7 @@ class StdThreadQmciAccumulator : public QmciAccumulator { }; template -StdThreadQmciAccumulator::StdThreadQmciAccumulator(Parameters& parameters_ref, +StdThreadQmciAccumulator::StdThreadQmciAccumulator(/*const*/ Parameters& parameters_ref, Data& data_ref, const int id) : QmciAccumulator(parameters_ref, data_ref, id), thread_id_(id), measuring_(false), done_(false) {} @@ -84,8 +75,8 @@ template StdThreadQmciAccumulator::~StdThreadQmciAccumulator() {} template -template -void StdThreadQmciAccumulator::updateFrom(walker_type& walker) { +template +void StdThreadQmciAccumulator::updateFrom(Walker& walker) { { // take a lock and keep it until it goes out of scope std::unique_lock lock(mutex_accumulator_); @@ -129,9 +120,9 @@ void StdThreadQmciAccumulator::notifyDone() { start_measuring_.notify_one(); } -} // stdthreadqmci -} // solver -} // phys -} // dca +} // namespace stdthreadqmci +} // namespace solver +} // namespace phys +} // namespace dca #endif // DCA_PHYS_DCA_STEP_CLUSTER_SOLVER_STDTHREAD_QMCI_STDTHREAD_QMCI_ACCUMULATOR_HPP diff --git a/include/dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_cluster_solver.hpp b/include/dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_cluster_solver.hpp index fba7711c9..a64952a96 100644 --- a/include/dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_cluster_solver.hpp +++ b/include/dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_cluster_solver.hpp @@ -38,6 +38,7 @@ namespace solver { template class StdThreadQmciClusterSolver : public QmciSolver { +public: using BaseClass = QmciSolver; using ThisType = StdThreadQmciClusterSolver; @@ -51,7 +52,6 @@ class StdThreadQmciClusterSolver : public QmciSolver { using typename BaseClass::Walker; using StdThreadAccumulatorType = stdthreadqmci::StdThreadQmciAccumulator; -public: StdThreadQmciClusterSolver(Parameters& parameters_ref, Data& data_ref); void initialize(int dca_iteration); @@ -102,6 +102,8 @@ class StdThreadQmciClusterSolver : public QmciSolver { std::condition_variable queue_insertion_; std::vector config_dump_; + + unsigned measurements_ = 0; }; template @@ -144,6 +146,7 @@ void StdThreadQmciClusterSolver::initialize(int dca_iteration) { BaseClass::initialize(dca_iteration); + measurements_ = parameters_.get_measurements()[dca_iteration]; walk_finished_ = 0; measurements_done_ = 0; } @@ -301,10 +304,10 @@ void StdThreadQmciClusterSolver::initializeAndWarmUp(Walker& walker, // Read previous configuration. if (config_dump_[walker_id].size()) { walker.readConfig(config_dump_[walker_id]); - config_dump_[walker_id].setg(0); // Ready to read again if it is not overwritten. + config_dump_[walker_id].setg(0); // Ready to read again if it is not overwritten. } - walker.initialize(); + walker.initialize(dca_iteration_); if (id == 0 && concurrency_.id() == concurrency_.first()) std::cout << "\n\t\t warm-up starts\n" << std::endl; @@ -316,7 +319,7 @@ void StdThreadQmciClusterSolver::initializeAndWarmUp(Walker& walker, walker.updateShell(i, parameters_.get_warm_up_sweeps()); } - walker.is_thermalized() = true; + walker.markThermalized(); if (id == 0) { if (concurrency_.id() == concurrency_.first()) @@ -328,7 +331,7 @@ template void StdThreadQmciClusterSolver::iterateOverLocalMeasurements( const int walker_id, std::function&& f) { const bool fix_thread_meas = parameters_.fix_meas_per_walker(); - const int total_meas = parallel::util::getWorkload(parameters_.get_measurements(), concurrency_); + const int total_meas = parallel::util::getWorkload(measurements_, concurrency_); const int n_local_meas = fix_thread_meas ? parallel::util::getWorkload(total_meas, parameters_.get_walkers(), walker_id) @@ -502,8 +505,8 @@ template void StdThreadQmciClusterSolver::printIntegrationMetadata() const { if (concurrency_.id() == concurrency_.first()) { std::cout << "Threaded on-node integration has ended: " << dca::util::print_time() - << "\n\nTotal number of measurements: " << parameters_.get_measurements() - << "\nQMC-time\t" << total_time_ << "\n"; + << "\n\nTotal number of measurements: " << measurements_ << "\nQMC-time\t" + << total_time_ << "\n"; if (QmciSolver::device == linalg::GPU) { std::cout << "\nWalker fingerprints [MB]: \n"; for (const auto& x : walker_fingerprints_) diff --git a/include/dca/phys/parameters/mci_parameters.hpp b/include/dca/phys/parameters/mci_parameters.hpp index 59ecc73f8..63778775c 100644 --- a/include/dca/phys/parameters/mci_parameters.hpp +++ b/include/dca/phys/parameters/mci_parameters.hpp @@ -31,8 +31,8 @@ class MciParameters { MciParameters() : seed_(default_seed), warm_up_sweeps_(20), - sweeps_per_measurement_(1.), - measurements_(100), + sweeps_per_measurement_{1.}, + measurements_{100}, walkers_(1), accumulators_(1), shared_walk_and_accumulation_thread_(false), @@ -58,16 +58,19 @@ class MciParameters { int get_warm_up_sweeps() const { return warm_up_sweeps_; } - double get_sweeps_per_measurement() const { + + const std::vector& get_sweeps_per_measurement() const { return sweeps_per_measurement_; } - int get_measurements() const { + + const std::vector& get_measurements() const { return measurements_; } void set_measurements(const int measurements) { assert(measurements >= 0); - measurements_ = measurements; + std::fill(measurements_.begin(), measurements_.end(), measurements); } + int get_walkers() const { return walkers_; } @@ -96,6 +99,10 @@ class MciParameters { return store_configuration_; } +protected: + // Resize vector arguments to have the same size as the number of iterations. + void inline solveDcaIterationConflict(int iterations); + private: void generateRandomSeed() { std::random_device rd; @@ -107,8 +114,8 @@ class MciParameters { int seed_; int warm_up_sweeps_; - double sweeps_per_measurement_; - int measurements_; + std::vector sweeps_per_measurement_; + std::vector measurements_; int walkers_; int accumulators_; bool shared_walk_and_accumulation_thread_; @@ -171,6 +178,24 @@ void MciParameters::unpack(const Concurrency& concurrency, char* buffer, int buf template void MciParameters::readWrite(ReaderOrWriter& reader_or_writer) { + auto try_to_read_write = [&](const std::string& name, auto& obj) { + try { + reader_or_writer.execute(name, obj); + } + catch (std::exception&) { + } + }; + + auto try_to_read_write_vector = [&](const std::string& name, auto& vec) { + try { // read as a vector. + reader_or_writer.execute(name, vec); + } + catch (std::exception&) { // read as a scalar. + vec.resize(1); + try_to_read_write(name, vec[0]); + } + }; + try { reader_or_writer.open_group("Monte-Carlo-integration"); @@ -189,81 +214,36 @@ void MciParameters::readWrite(ReaderOrWriter& reader_or_writer) { } } catch (const std::exception& r_e) { - try { - // Read the seed as an integer. - reader_or_writer.execute("seed", seed_); - } - - catch (const std::exception& r_e2) { - } + // Read the seed as an integer. + try_to_read_write("seed", seed_); } - } + } // is_reader() else { - // Write the seed. - try { - reader_or_writer.execute("seed", seed_); - } - catch (const std::exception& r_e) { - } + // Write the seed directly. + try_to_read_write("seed", seed_); } - try { - reader_or_writer.execute("warm-up-sweeps", warm_up_sweeps_); - } - catch (const std::exception& r_e) { - } - try { - reader_or_writer.execute("sweeps-per-measurement", sweeps_per_measurement_); - } - catch (const std::exception& r_e) { - } - - try { - reader_or_writer.execute("measurements", measurements_); - } - catch (const std::exception& r_e) { - } // Read error computation type. std::string error_type = toString(error_computation_type_); - try { - reader_or_writer.execute("error-computation-type", error_type); - error_computation_type_ = stringToErrorComputationType(error_type); - } - catch (const std::exception& r_e) { - } + try_to_read_write("error-computation-type", error_type); + error_computation_type_ = stringToErrorComputationType(error_type); - try { - reader_or_writer.execute("store-configuration", store_configuration_); - } - catch (const std::exception& r_e) { - } + try_to_read_write("warm-up-sweeps", warm_up_sweeps_); + try_to_read_write_vector("sweeps-per-measurement", sweeps_per_measurement_); + try_to_read_write_vector("measurements", measurements_); + + try_to_read_write("store-configuration", store_configuration_); // Read arguments for threaded solver. try { reader_or_writer.open_group("threaded-solver"); - try { - reader_or_writer.execute("walkers", walkers_); - } - catch (const std::exception& r_e) { - } - try { - reader_or_writer.execute("accumulators", accumulators_); - } - catch (const std::exception& r_e) { - } - try { - reader_or_writer.execute("shared-walk-and-accumulation-thread", - shared_walk_and_accumulation_thread_); - } - catch (const std::exception& r_e) { - } - try { - reader_or_writer.execute("fix-meas-per-walker", fix_meas_per_walker_); - } - catch (const std::exception& r_e) { - } + + try_to_read_write("walkers", walkers_); + try_to_read_write("accumulators", accumulators_); + try_to_read_write("shared-walk-and-accumulation-thread", shared_walk_and_accumulation_thread_); + try_to_read_write("fix-meas-per-walker", fix_meas_per_walker_); reader_or_writer.close_group(); } catch (const std::exception& r_e) { @@ -271,12 +251,7 @@ void MciParameters::readWrite(ReaderOrWriter& reader_or_writer) { // TODO: adjust_self_energy_for_double_counting has no effect at the moment. Use default value // 'false'. - // try { - // reader_or_writer.execute("adjust-self-energy-for-double-counting", - // adjust_self_energy_for_double_counting_); - // } - // catch (const std::exception& r_e) { - // } + // try_to_read_write("adjust-self-energy-for-double-counting", adjust_self_energy_for_double_counting_); reader_or_writer.close_group(); } @@ -284,6 +259,14 @@ void MciParameters::readWrite(ReaderOrWriter& reader_or_writer) { } } +void MciParameters::solveDcaIterationConflict(int iterations) { + // Solve conflicts between number of iterations and mci parameters. + auto solve_confilct = [&](auto& param) { param.resize(iterations, param.back()); }; + + solve_confilct(measurements_); + solve_confilct(sweeps_per_measurement_); +} + } // namespace params } // namespace phys } // namespace dca diff --git a/include/dca/phys/parameters/parameters.hpp b/include/dca/phys/parameters/parameters.hpp index 8258e2ede..3644fdf36 100644 --- a/include/dca/phys/parameters/parameters.hpp +++ b/include/dca/phys/parameters/parameters.hpp @@ -20,7 +20,7 @@ #include #include -#include "dca/config/accumulation_options.hpp" +#include "dca/config/mc_options.hpp" #include "dca/function/domains/dmn_0.hpp" #include "dca/phys/parameters/analysis_parameters.hpp" #include "dca/phys/domains/cluster/cluster_domain_aliases.hpp" @@ -103,7 +103,7 @@ class Parameters : public AnalysisParameters, constexpr static int bands = Model::lattice_type::BANDS; - using TP_measurement_scalar_type = config::AccumulationOptions::TPAccumulationScalar; + using TP_measurement_scalar_type = config::McOptions::TPAccumulationScalar; Parameters(const std::string& version_stamp, concurrency_type& concurrency); @@ -391,6 +391,8 @@ void Parameters::readWrite(reader_or_writer); OutputParameters::readWrite(reader_or_writer); PhysicsParameters::readWrite(reader_or_writer); + + solveDcaIterationConflict(get_dca_iterations()); } template ({1.}) +Number of sweeps per measurement in each Monte Carlo iteration. Can be initialized with a single +scalar, in which case all the iterations will use this value. Automatically resized in case the +length is mismatched with the parameter "iterations". + +`"measurements":` vector\ ({100}) +Number of measurements in each Monte Carlo iteration. Can be initialized with a single scalar, +in which case all the iterations will use this value. Automatically resized in case the length is +mismatched with the parameter "iterations". `"error-computation-type:"` string("NONE")\ Determines the type of error computation that will be performed during the last Monte Carlo iteration. Possible options are: diff --git a/test/integration/cluster_solver/ctint/CMakeLists.txt b/test/integration/cluster_solver/ctint/CMakeLists.txt index 3e45cd149..1bffe4613 100644 --- a/test/integration/cluster_solver/ctint/CMakeLists.txt +++ b/test/integration/cluster_solver/ctint/CMakeLists.txt @@ -1,9 +1,45 @@ set(TEST_INCLUDES ${DCA_INCLUDE_DIRS};${PROJECT_SOURCE_DIR}) set(TEST_LIBS ${DCA_LIBS}) +dca_add_gtest(ctint_square_lattice_test + EXTENSIVE + MPI MPI_NUMPROC 4 + INCLUDE_DIRS ${TEST_INCLUDES} + LIBS ${TEST_LIBS} + ) + +dca_add_gtest(ctint_square_lattice_test_gpu + EXTENSIVE + CUDA + GTEST_MAIN + INCLUDE_DIRS ${TEST_INCLUDES} + LIBS ${TEST_LIBS};mc_kernels;ctint;mc_kernels + ) + +dca_add_gtest(ctint_hund_lattice_test + EXTENSIVE + MPI MPI_NUMPROC 4 + INCLUDE_DIRS ${TEST_INCLUDES} + LIBS ${TEST_LIBS} + ) + +dca_add_gtest(ctint_fe_as_test + EXTENSIVE + MPI MPI_NUMPROC 4 + INCLUDE_DIRS ${TEST_INCLUDES} + LIBS ${TEST_LIBS} + ) + dca_add_gtest(ctint_double_update_comparison_test EXTENSIVE GTEST_MAIN INCLUDE_DIRS ${TEST_INCLUDES} LIBS ${TEST_LIBS} ) + +dca_add_gtest(ctint_square_lattice_tp_test + EXTENSIVE + GTEST_MAIN + INCLUDE_DIRS ${TEST_INCLUDES} + LIBS ${TEST_LIBS} + ) diff --git a/test/integration/cluster_solver/ctint/ctint_double_update_comparison_test.cpp b/test/integration/cluster_solver/ctint/ctint_double_update_comparison_test.cpp index 2ffe0e41f..c294ebfce 100644 --- a/test/integration/cluster_solver/ctint/ctint_double_update_comparison_test.cpp +++ b/test/integration/cluster_solver/ctint/ctint_double_update_comparison_test.cpp @@ -26,6 +26,7 @@ #include "dca/phys/dca_data/dca_data.hpp" #include "dca/parallel//no_concurrency/no_concurrency.hpp" #include "test/unit/phys/dca_step/cluster_solver/ctint/walker/walker_wrapper_submatrix.hpp" +#include "test/unit/phys/dca_step/cluster_solver/ctint/walker/walker_wrapper.hpp" #include "dca/phys/domains/cluster/symmetries/point_groups/2d/2d_square.hpp" #include "dca/phys/models/analytic_hamiltonians/fe_as_lattice.hpp" #include "dca/phys/models/tight_binding_model.hpp" @@ -37,6 +38,13 @@ const std::string input_dir = DCA_SOURCE_DIR "/test/integration/cluster_solver/ctint/"; +template +void initializeWalkerStatic(const G0& g0, const Parameters& parameters, const Data& data) { + WalkerType::setDMatrixBuilder(g0); + WalkerType::setDMatrixAlpha(parameters.getAlphas(), parameters.adjustAlphaDd()); + WalkerType::setInteractionVertices(data, parameters); +} + TEST(CtintDoubleUpdateComparisonTest, Self_Energy) { using RngType = dca::testing::StubRng; using RealRng = dca::math::random::StdRandomWrapper; @@ -48,7 +56,9 @@ TEST(CtintDoubleUpdateComparisonTest, Self_Energy) { dca::phys::params::Parameters; using Data = dca::phys::DcaData; - using Walker = + + using Walker = testing::phys::solver::ctint::WalkerWrapper; + using WalkerSubmatrix = testing::phys::solver::ctint::WalkerWrapperSubmatrix; Concurrency concurrency(0, nullptr); @@ -66,9 +76,9 @@ TEST(CtintDoubleUpdateComparisonTest, Self_Energy) { dca::phys::solver::ctint::G0Interpolation g0( dca::phys::solver::ctint::details::shrinkG0(data.G0_r_t)); - Walker::setDMatrixBuilder(g0); - Walker::setDMatrixAlpha(parameters.getAlphas(), parameters.adjustAlphaDd()); - Walker::setInteractionVertices(data, parameters); + + initializeWalkerStatic(g0, parameters, data); + initializeWalkerStatic(g0, parameters, data); RealRng rng(0, 1); std::vector rng_vals(10000); @@ -76,16 +86,13 @@ TEST(CtintDoubleUpdateComparisonTest, Self_Energy) { x = rng(); RngType rng1(rng_vals), rng2(rng_vals); - parameters.setMaxSubmatrixSize(1); Walker walker1(parameters, rng1); parameters.setMaxSubmatrixSize(16); - Walker walker2(parameters, rng2); + WalkerSubmatrix walker2(parameters, rng2); for (int i = 0; i < 128; ++i) { - parameters.setMaxSubmatrixSize(1); walker1.doSweep(); - parameters.setMaxSubmatrixSize(16); walker2.doSweep(); EXPECT_NEAR(walker1.getAcceptanceProbability(), walker2.getAcceptanceProbability(), 5e-7); diff --git a/test/integration/cluster_solver/ctint/ctint_fe_as_test.cpp b/test/integration/cluster_solver/ctint/ctint_fe_as_test.cpp new file mode 100644 index 000000000..d5d3dfd4e --- /dev/null +++ b/test/integration/cluster_solver/ctint/ctint_fe_as_test.cpp @@ -0,0 +1,118 @@ +// Copyright (C) 2018 ETH Zurich +// Copyright (C) 2018 UT-Battelle, LLC +// All rights reserved. +// +// See LICENSE.txt for terms of usage. +// See CITATION.md for citation guidelines, if DCA++ is used for scientific publications. +// +// Author: Giovanni Balduzzi (gbalduzz@itp.phys.ethz.ch) +// +// No-change test for CT-INT. +// Bilayer lattice with two band and two sites. + +#include +#include + +#include "gtest/gtest.h" + +#include "dca/function/function.hpp" +#include "dca/function/util/difference.hpp" +#include "dca/io/hdf5/hdf5_reader.hpp" +#include "dca/io/hdf5/hdf5_writer.hpp" +#include "dca/io/json/json_reader.hpp" +#include "dca/math/random/std_random_wrapper.hpp" +#include "dca/phys/dca_data/dca_data.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp" +#include "dca/phys/domains/cluster/symmetries/point_groups/2d/2d_square.hpp" +#include "dca/phys/models/analytic_hamiltonians/fe_as_lattice.hpp" +#include "dca/phys/models/tight_binding_model.hpp" +#include "dca/parallel/no_threading/no_threading.hpp" +#include "dca/phys/parameters/parameters.hpp" +#include "dca/profiling/null_profiler.hpp" +#include "dca/testing/dca_mpi_test_environment.hpp" +#include "dca/testing/minimalist_printer.hpp" +#include "dca/util/git_version.hpp" +#include "dca/util/modules.hpp" + +constexpr bool update_baseline = false; + +dca::testing::DcaMpiTestEnvironment* dca_test_env; +const std::string input_dir = + DCA_SOURCE_DIR "/test/integration/cluster_solver/ctint/"; + +TEST(squareLattice_Nc4_nn, Self_Energy) { + using RngType = dca::math::random::StdRandomWrapper; + using Lattice = dca::phys::models::FeAsLattice; + using Model = dca::phys::models::TightBindingModel; + using Threading = dca::parallel::NoThreading; + using Parameters = + dca::phys::params::Parameters; + using Data = dca::phys::DcaData; + using QmcSolverType = dca::phys::solver::CtintClusterSolver; + + if (dca_test_env->concurrency.id() == dca_test_env->concurrency.first()) { + dca::util::GitVersion::print(); + dca::util::Modules::print(); + } + + Parameters parameters(dca::util::GitVersion::string(), dca_test_env->concurrency); + parameters.read_input_and_broadcast(dca_test_env->input_file_name); + parameters.update_model(); + parameters.update_domains(); + + // Initialize data with G0 computation. + Data data(parameters); + data.initialize(); + + // Do one integration step. + QmcSolverType qmc_solver(parameters, data); + qmc_solver.initialize(); + qmc_solver.integrate(); + qmc_solver.finalize(); + + if (not update_baseline) { + // Read and confront with previous run. + if (dca_test_env->concurrency.id() == 0) { + Data::SpGreensFunction G_k_w_check = (data.G_k_w.get_name()); + dca::io::HDF5Reader reader; + reader.open_file(input_dir + "fe_as_lattice_baseline.hdf5"); + reader.open_group("functions"); + reader.execute(G_k_w_check); + reader.close_group(), reader.close_file(); + + const auto diff = dca::func::util::difference(G_k_w_check, data.G_k_w); + EXPECT_GE(5e-7, diff.l_inf); + } + } + else { + // Write results + if (dca_test_env->concurrency.id() == dca_test_env->concurrency.first()) { + dca::io::HDF5Writer writer; + writer.open_file(input_dir + "fe_as_lattice_baseline.hdf5"); + writer.open_group("functions"); + writer.execute(data.G_k_w); + writer.close_group(), writer.close_file(); + } + } +} + +int main(int argc, char** argv) { + int result = 0; + ::testing::InitGoogleTest(&argc, argv); + + dca_test_env = + new dca::testing::DcaMpiTestEnvironment(argc, argv, input_dir + "fe_as_lattice_input.json"); + ::testing::AddGlobalTestEnvironment(dca_test_env); + + ::testing::TestEventListeners& listeners = ::testing::UnitTest::GetInstance()->listeners(); + + if (dca_test_env->concurrency.id() != 0) { + delete listeners.Release(listeners.default_result_printer()); + listeners.Append(new dca::testing::MinimalistPrinter); + } + + result = RUN_ALL_TESTS(); + return result; +} diff --git a/test/integration/cluster_solver/ctint/ctint_hund_lattice_test.cpp b/test/integration/cluster_solver/ctint/ctint_hund_lattice_test.cpp new file mode 100644 index 000000000..1f65666e7 --- /dev/null +++ b/test/integration/cluster_solver/ctint/ctint_hund_lattice_test.cpp @@ -0,0 +1,119 @@ +// Copyright (C) 2018 ETH Zurich +// Copyright (C) 2018 UT-Battelle, LLC +// All rights reserved. +// +// See LICENSE.txt for terms of usage. +// See CITATION.md for citation guidelines, if DCA++ is used for scientific publications. +// +// Author: Giovanni Balduzzi (gbalduzz@itp.phys.ethz.ch) +// +// No-change test for CT-INT. +// Bilayer lattice with two band and two sites. + +#include +#include + +#include "gtest/gtest.h" + +#include "dca/function/function.hpp" +#include "dca/io/hdf5/hdf5_reader.hpp" +#include "dca/io/hdf5/hdf5_writer.hpp" +#include "dca/io/json/json_reader.hpp" +#include "dca/math/random/std_random_wrapper.hpp" +#include "dca/phys/dca_data/dca_data.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp" +#include "dca/phys/domains/cluster/symmetries/point_groups/2d/2d_square.hpp" +#include "dca/phys/models/analytic_hamiltonians/hund_lattice.hpp" +#include "dca/phys/models/tight_binding_model.hpp" +#include "dca/parallel/no_threading/no_threading.hpp" +#include "dca/phys/parameters/parameters.hpp" +#include "dca/profiling/null_profiler.hpp" +#include "dca/testing/dca_mpi_test_environment.hpp" +#include "dca/testing/minimalist_printer.hpp" +#include "dca/util/git_version.hpp" +#include "dca/util/modules.hpp" + +constexpr bool update_baseline = false; + +dca::testing::DcaMpiTestEnvironment* dca_test_env; +const std::string input_dir = DCA_SOURCE_DIR "/test/integration/cluster_solver/ctint/"; + +TEST(CtintHundLatticeTest, Self_Energy) { + using RngType = dca::math::random::StdRandomWrapper; + using Lattice = dca::phys::models::HundLattice; + using Model = dca::phys::models::TightBindingModel; + using Threading = dca::parallel::NoThreading; + using Parameters = + dca::phys::params::Parameters; + using Data = dca::phys::DcaData; + using QmcSolverType = dca::phys::solver::CtintClusterSolver; + + if (dca_test_env->concurrency.id() == dca_test_env->concurrency.first()) { + dca::util::GitVersion::print(); + dca::util::Modules::print(); + } + + Parameters parameters(dca::util::GitVersion::string(), dca_test_env->concurrency); + parameters.read_input_and_broadcast(dca_test_env->input_file_name); + parameters.update_model(); + parameters.update_domains(); + + // Initialize data with G0 computation. + Data data(parameters); + data.initialize(); + + // Do one integration step. + QmcSolverType qmc_solver(parameters, data); + qmc_solver.initialize(); + qmc_solver.integrate(); + qmc_solver.finalize(); + + EXPECT_NEAR(2., qmc_solver.computeDensity(), 1e-2); + + if (!update_baseline) { + // Read and confront with previous run. + if (dca_test_env->concurrency.id() == 0) { + Data::SpGreensFunction G_k_w_check(data.G_k_w.get_name()); + dca::io::HDF5Reader reader; + reader.open_file(input_dir + "hund_lattice_baseline.hdf5"); + reader.open_group("functions"); + reader.execute(G_k_w_check); + reader.close_group(), reader.close_file(); + + for (int i = 0; i < G_k_w_check.size(); i++) { + EXPECT_NEAR(G_k_w_check(i).real(), data.G_k_w(i).real(), 5e-7); + EXPECT_NEAR(G_k_w_check(i).imag(), data.G_k_w(i).imag(), 5e-7); + } + } + } + else { + // Write results + if (dca_test_env->concurrency.id() == dca_test_env->concurrency.first()) { + dca::io::HDF5Writer writer; + writer.open_file(input_dir + "hund_lattice_baseline.hdf5"); + writer.open_group("functions"); + writer.execute(data.G_k_w); + writer.close_group(), writer.close_file(); + } + } +} + +int main(int argc, char** argv) { + int result = 0; + ::testing::InitGoogleTest(&argc, argv); + + dca_test_env = + new dca::testing::DcaMpiTestEnvironment(argc, argv, input_dir + "hund_lattice_input.json"); + ::testing::AddGlobalTestEnvironment(dca_test_env); + + ::testing::TestEventListeners& listeners = ::testing::UnitTest::GetInstance()->listeners(); + + if (dca_test_env->concurrency.id() != 0) { + delete listeners.Release(listeners.default_result_printer()); + listeners.Append(new dca::testing::MinimalistPrinter); + } + + result = RUN_ALL_TESTS(); + return result; +} diff --git a/test/integration/cluster_solver/ctint/ctint_square_lattice_test.cpp b/test/integration/cluster_solver/ctint/ctint_square_lattice_test.cpp new file mode 100644 index 000000000..3da3bf269 --- /dev/null +++ b/test/integration/cluster_solver/ctint/ctint_square_lattice_test.cpp @@ -0,0 +1,118 @@ +// Copyright (C) 2018 ETH Zurich +// Copyright (C) 2018 UT-Battelle, LLC +// All rights reserved. +// +// See LICENSE.txt for terms of usage. +// See CITATION.md for citation guidelines, if DCA++ is used for scientific publications. +// +// Author: Giovanni Balduzzi (gbalduzz@itp.phys.ethz.ch) +// +// No-change test for CT-INT. +// Square lattice with single band and double occupancy repulsion U. + +#include +#include + +#include "gtest/gtest.h" + +#include "dca/function/function.hpp" +#include "dca/function/util/difference.hpp" +#include "dca/io/hdf5/hdf5_reader.hpp" +#include "dca/io/hdf5/hdf5_writer.hpp" +#include "dca/io/json/json_reader.hpp" +#include "dca/math/random/std_random_wrapper.hpp" +#include "dca/phys/dca_data/dca_data.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp" +#include "dca/phys/domains/cluster/symmetries/point_groups/2d/2d_square.hpp" +#include "dca/phys/models/analytic_hamiltonians/square_lattice.hpp" +#include "dca/phys/models/tight_binding_model.hpp" +#include "dca/parallel/no_threading/no_threading.hpp" +#include "dca/phys/parameters/parameters.hpp" +#include "dca/profiling/null_profiler.hpp" +#include "dca/testing/dca_mpi_test_environment.hpp" +#include "dca/testing/minimalist_printer.hpp" +#include "dca/util/git_version.hpp" +#include "dca/util/modules.hpp" + +dca::testing::DcaMpiTestEnvironment* dca_test_env; +const std::string input_dir = DCA_SOURCE_DIR "/test/integration/cluster_solver/ctint/"; + +constexpr bool update_baseline = false; + +TEST(squareLattice_Nc4_nn, Self_Energy) { + using RngType = dca::math::random::StdRandomWrapper; + using Lattice = dca::phys::models::square_lattice; + using Model = dca::phys::models::TightBindingModel; + using Threading = dca::parallel::NoThreading; + using Parameters = + dca::phys::params::Parameters; + using Data = dca::phys::DcaData; + using QmcSolverType = dca::phys::solver::CtintClusterSolver; + + if (dca_test_env->concurrency.id() == dca_test_env->concurrency.first()) { + dca::util::GitVersion::print(); + dca::util::Modules::print(); + } + + Parameters parameters(dca::util::GitVersion::string(), dca_test_env->concurrency); + parameters.read_input_and_broadcast(dca_test_env->input_file_name); + parameters.update_model(); + parameters.update_domains(); + + // Initialize data with G0 computation. + Data data(parameters); + data.initialize(); + + // Do one integration step. + QmcSolverType qmc_solver(parameters, data); + qmc_solver.initialize(0); + qmc_solver.integrate(); + qmc_solver.finalize(); + + EXPECT_NEAR(1.0, qmc_solver.computeDensity(), 1e-5); + + if (not update_baseline) { + // Read and confront with previous run + if (dca_test_env->concurrency.id() == 0) { + Data::SpGreensFunction G_k_w_check(data.G_k_w.get_name()); + dca::io::HDF5Reader reader; + reader.open_file(input_dir + "square_lattice_baseline.hdf5"); + reader.open_group("functions"); + reader.execute(G_k_w_check); + reader.close_group(), reader.close_file(); + + auto diff = dca::func::util::difference(G_k_w_check, data.G_k_w); + EXPECT_GE(1e-6, diff.l2); + } + } + else { + // Write results + if (dca_test_env->concurrency.id() == dca_test_env->concurrency.first()) { + dca::io::HDF5Writer writer; + writer.open_file(input_dir + "square_lattice_baseline.hdf5"); + writer.open_group("functions"); + writer.execute(data.G_k_w); + writer.close_group(), writer.close_file(); + } + } +} + +int main(int argc, char** argv) { + int result = 0; + ::testing::InitGoogleTest(&argc, argv); + + dca_test_env = + new dca::testing::DcaMpiTestEnvironment(argc, argv, input_dir + "square_lattice_input.json"); + ::testing::AddGlobalTestEnvironment(dca_test_env); + + ::testing::TestEventListeners& listeners = ::testing::UnitTest::GetInstance()->listeners(); + + if (dca_test_env->concurrency.id() != 0) { + delete listeners.Release(listeners.default_result_printer()); + listeners.Append(new dca::testing::MinimalistPrinter); + } + + result = RUN_ALL_TESTS(); + return result; +} diff --git a/test/integration/cluster_solver/ctint/ctint_square_lattice_test_gpu.cpp b/test/integration/cluster_solver/ctint/ctint_square_lattice_test_gpu.cpp new file mode 100644 index 000000000..19b7f65c9 --- /dev/null +++ b/test/integration/cluster_solver/ctint/ctint_square_lattice_test_gpu.cpp @@ -0,0 +1,83 @@ +// Copyright (C) 2018 ETH Zurich +// Copyright (C) 2018 UT-Battelle, LLC +// All rights reserved. +// +// See LICENSE.txt for terms of usage. +// See CITATION.md for citation guidelines, if DCA++ is used for scientific publications. +// +// Author: Giovanni Balduzzi (gbalduzz@itp.phys.ethz.ch) +// +// Confront GPU and CPU runs with CT-INT. +// Model: square lattice with single band and double occupancy repulsion U. + +#include +#include +#include + +#include "gtest/gtest.h" + +#include "dca/function/function.hpp" +#include "dca/function/util/difference.hpp" +#include "dca/io/hdf5/hdf5_reader.hpp" +#include "dca/io/hdf5/hdf5_writer.hpp" +#include "dca/io/json/json_reader.hpp" +#include "dca/math/random/std_random_wrapper.hpp" +#include "dca/phys/dca_data/dca_data.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp" +#include "dca/phys/domains/cluster/symmetries/point_groups/2d/2d_square.hpp" +#include "dca/phys/models/analytic_hamiltonians/square_lattice.hpp" +#include "dca/phys/models/tight_binding_model.hpp" +#include "dca/parallel/no_threading/no_threading.hpp" +#include "dca/parallel/no_concurrency/no_concurrency.hpp" +#include "dca/phys/parameters/parameters.hpp" +#include "dca/profiling/null_profiler.hpp" +#include "dca/util/git_version.hpp" +#include "dca/util/modules.hpp" + +const std::string input_dir = DCA_SOURCE_DIR "/test/integration/cluster_solver/ctint/"; + +using RngType = dca::math::random::StdRandomWrapper; +using Lattice = dca::phys::models::square_lattice; +using Model = dca::phys::models::TightBindingModel; +using Threading = dca::parallel::NoThreading; +using Concurrency = dca::parallel::NoConcurrency; +using Parameters = dca::phys::params::Parameters; +using Data = dca::phys::DcaData; + +TEST(SquareLatticeTest, GpuSolver) { + dca::util::GitVersion::print(); + dca::util::Modules::print(); + + Concurrency concurrency(1, NULL); + Parameters parameters(dca::util::GitVersion::string(), concurrency); + parameters.read_input_and_broadcast(input_dir + + "square_lattice_gpu_input.json"); + parameters.update_model(); + parameters.update_domains(); + + Data data_gpu(parameters); + data_gpu.initialize(); + dca::phys::solver::CtintClusterSolver qmc_solver_gpu( + parameters, data_gpu); + qmc_solver_gpu.initialize(0); + cudaProfilerStart(); + qmc_solver_gpu.integrate(); + cudaProfilerStop(); + qmc_solver_gpu.finalize(); + EXPECT_NEAR(1.0, qmc_solver_gpu.computeDensity(), 1e-3); + + // Confront with CPU run. + Data data_cpu(parameters); + data_cpu.initialize(); + RngType::resetCounter(); // Use the same random numbers. + using GpuSolver = dca::phys::solver::CtintClusterSolver; + GpuSolver qmc_solver_cpu(parameters, data_cpu); + qmc_solver_cpu.initialize(); + qmc_solver_cpu.integrate(); + qmc_solver_cpu.finalize(); + + auto diff = dca::func::util::difference(data_cpu.G_k_w, data_gpu.G_k_w); + auto tolerance = std::max(1e-10, 100 * std::numeric_limits::epsilon()); + EXPECT_GE(tolerance, diff.l_inf); +} diff --git a/test/integration/cluster_solver/ctint/ctint_square_lattice_tp_test.cpp b/test/integration/cluster_solver/ctint/ctint_square_lattice_tp_test.cpp new file mode 100644 index 000000000..13d0085cc --- /dev/null +++ b/test/integration/cluster_solver/ctint/ctint_square_lattice_tp_test.cpp @@ -0,0 +1,104 @@ +// Copyright (C) 2018 ETH Zurich +// Copyright (C) 2018 UT-Battelle, LLC +// All rights reserved. +// +// See LICENSE.txt for terms of usage. +// See CITATION.md for citation guidelines, if DCA++ is used for scientific publications. +// +// Author: Giovanni Balduzzi (gbalduzz@itp.phys.ethz.ch) +// +// No-change test for CT-INT. +// Square lattice with single band and double occupancy repulsion U. +#define DCA_WITH_CUDA + + +#include +#include + +#include "gtest/gtest.h" + +#include "dca/function/function.hpp" +#include "dca/function/util/difference.hpp" +#include "dca/io/hdf5/hdf5_reader.hpp" +#include "dca/io/hdf5/hdf5_writer.hpp" +#include "dca/io/json/json_reader.hpp" +#include "dca/math/random/std_random_wrapper.hpp" +#include "dca/phys/dca_data/dca_data.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp" +#include "dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_cluster_solver.hpp" +#include "dca/phys/domains/cluster/symmetries/point_groups/2d/2d_square.hpp" +#include "dca/phys/models/analytic_hamiltonians/square_lattice.hpp" +#include "dca/phys/models/tight_binding_model.hpp" +#include "dca/parallel/no_concurrency/no_concurrency.hpp" +#include "dca/parallel/stdthread/stdthread.hpp" +#include "dca/phys/parameters/parameters.hpp" +#include "dca/profiling/null_profiler.hpp" +#include "dca/util/git_version.hpp" +#include "dca/util/modules.hpp" + +const std::string input_dir = + DCA_SOURCE_DIR "/test/integration/cluster_solver/ctint/"; + +constexpr bool update_baseline = false; + +TEST(CtintSquareLatticeTpTest, Self_Energy) { + using RngType = dca::math::random::StdRandomWrapper; + using Lattice = dca::phys::models::square_lattice; + using Model = dca::phys::models::TightBindingModel; + using Concurrency = dca::parallel::NoConcurrency; + using Threading = dca::parallel::stdthread; + using Parameters = + dca::phys::params::Parameters; + using Data = dca::phys::DcaData; + using BaseSolverType = dca::phys::solver::CtintClusterSolver; + using QmcSolverType = dca::phys::solver::StdThreadQmciClusterSolver; + + Concurrency concurrency(0, nullptr); + dca::util::GitVersion::print(); + dca::util::Modules::print(); + + Parameters parameters(dca::util::GitVersion::string(), concurrency); + parameters.read_input_and_broadcast(input_dir + + "square_lattice_tp_input.json"); + parameters.update_model(); + parameters.update_domains(); + + // Initialize data with G0 computation. + Data data(parameters); + data.initialize(); + + // Do one integration step. + QmcSolverType qmc_solver(parameters, data); + qmc_solver.initialize(0); + qmc_solver.integrate(); + + dca::phys::DcaLoopData loop_data; + qmc_solver.finalize(loop_data); + + if (!update_baseline) { + // Read and confront with previous run + Data::TpGreensFunction G4_check(data.get_G4()[0].get_name()); + Data::SpGreensFunction G_check(data.G_k_w.get_name()); + dca::io::HDF5Reader reader; + reader.open_file(input_dir + "square_lattice_tp_baseline.hdf5"); + reader.open_group("functions"); + reader.execute("G4", G4_check); + reader.execute(G_check); + reader.close_group(), reader.close_file(); + + const auto diff_g = dca::func::util::difference(G_check, data.G_k_w); + const auto diff_g4 = dca::func::util::difference(G4_check, data.get_G4()[0]); + EXPECT_GE(5e-7, diff_g.l_inf); + EXPECT_GE(5e-7, diff_g4.l_inf); + } + else { + // Write results + dca::io::HDF5Writer writer; + writer.open_file(input_dir + "square_lattice_tp_baseline.hdf5"); + writer.open_group("functions"); + writer.execute("G4", data.get_G4()[0]); + writer.execute(data.G_k_w); + writer.close_group(), writer.close_file(); + } +} diff --git a/test/integration/cluster_solver/ctint/fe_as_lattice_baseline.hdf5 b/test/integration/cluster_solver/ctint/fe_as_lattice_baseline.hdf5 new file mode 100644 index 0000000000000000000000000000000000000000..b14952de84f6dcd6fba1da5fc54781c67141fd55 GIT binary patch literal 1051336 zcmeFad039^+W(!9WXx1V=FB8f$U&4+Y1TZKX3Zs(N*aVv=6T3W<}n?J%#ta|JY^m# zGq-+gJ?p;yx!(8Lp7+=B-M8(0-nFc4yH9s_=hx?R?E6=BU01C+rbgqNsdP|L_~$QW zWrYR`E&uDcvVYY6{p*6tzuqqUciDgU`ujKa{=R1Zech(`uiw;D_~-u=6x9EIyXxQh z^6zJFYiz9WkN1@2%dUUlrtrAozka7Id&7UO|5hhpYHVozPhqFOt!4Xk;qN_@9fp5w zm~Tu_cv$q`Z;z6Opfvlh?+b(EZS4H&YmWoA)ZtJ@lLXR)|TDyKV0oBt&IM;!?L~W 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zE<5fFdp~+n={xfC`f;REKQkqSqmLdlYd`ukF3ra#N@Y~qcs?tc<39TDvLOX(n`IdGyKl=F3^=fKTH_{>XaTQi>f=nG#oEH!MC zlINz+6y~eg`_X^!`;_jHJDEznW(tKIee{@F`_cP|Tix^QWwb5Ta_YZ0?xX)7GlL~e literal 0 HcmV?d00001 diff --git a/test/integration/cluster_solver/ctint/square_lattice_tp_input.json b/test/integration/cluster_solver/ctint/square_lattice_tp_input.json new file mode 100644 index 000000000..f4afad5d0 --- /dev/null +++ b/test/integration/cluster_solver/ctint/square_lattice_tp_input.json @@ -0,0 +1,70 @@ +{ + "output" : + { + "output-format" : "HDF5", + "output-ED" : "ed_results.hdf5", + "output-QMC" : "ctint_results.hdf5" + }, + + "physics": { + "beta" : 1, + "chemical-potential" : 0 + }, + + "single-band-Hubbard-model": + { + "t" : 1, + "U" : 1, + "V" : 1 + }, + + "domains": { + "real-space-grids": { + "cluster": [[2, 0], + [0, 2]] + }, + + "imaginary-time": { + "sp-time-intervals": 256 + }, + + "imaginary-frequency": { + "sp-fermionic-frequencies": 256, + "four-point-fermionic-frequencies" : 16 + } + }, + + "CT-INT" : + { + "initial-matrix-size" :5, + "alpha-dd-pos" : 0.501 + }, + + "four-point": { + "type": "PARTICLE_PARTICLE_UP_DOWN", + "momentum-transfer": [0., 3.1415], + "frequency-transfer": 2 + }, + + + "DCA": { + "iterations": 1, + "self-energy-mixing-factor": 1., + "interacting-orbitals": [0] + }, + + "Monte-Carlo-integration" : + { + "warm-up-sweeps" : 100, + "sweeps-per-measurement" : 1, + "measurements" : 600, + + "threaded-solver" : { + "walkers": 1, + "accumulators": 3, + "shared-walk-and-accumulation-thread": false + }, + + "seed" : 0 + } +} diff --git a/test/integration/cluster_solver/stdthread_qmci/CMakeLists.txt b/test/integration/cluster_solver/stdthread_qmci/CMakeLists.txt index 4d588d84b..5b638589b 100644 --- a/test/integration/cluster_solver/stdthread_qmci/CMakeLists.txt +++ b/test/integration/cluster_solver/stdthread_qmci/CMakeLists.txt @@ -1,8 +1,15 @@ dca_add_gtest(stdthread_ctaux_tp_test - EXTENSIVE - GTEST_MAIN - INCLUDE_DIRS ${DCA_INCLUDE_DIRS} - LIBS ${DCA_LIBS} - ) + EXTENSIVE + GTEST_MAIN + INCLUDE_DIRS ${DCA_INCLUDE_DIRS} + LIBS ${DCA_LIBS} + ) + +dca_add_gtest(stdthread_ctint_cluster_solver_test + EXTENSIVE + GTEST_MAIN + INCLUDE_DIRS ${DCA_INCLUDE_DIRS} + LIBS ${DCA_LIBS} + ) add_subdirectory(gpu) diff --git a/test/integration/cluster_solver/stdthread_qmci/gpu/CMakeLists.txt b/test/integration/cluster_solver/stdthread_qmci/gpu/CMakeLists.txt index 1b8a94bba..16ec26334 100644 --- a/test/integration/cluster_solver/stdthread_qmci/gpu/CMakeLists.txt +++ b/test/integration/cluster_solver/stdthread_qmci/gpu/CMakeLists.txt @@ -1,9 +1,16 @@ dca_add_gtest(stdthread_ctaux_gpu_tp_test - EXTENSIVE - CUDA - GTEST_MAIN - INCLUDE_DIRS ${DCA_INCLUDE_DIRS} - LIBS ${DCA_LIBS} - ) + EXTENSIVE + CUDA + GTEST_MAIN + INCLUDE_DIRS ${DCA_INCLUDE_DIRS} + LIBS ${DCA_LIBS} + ) +dca_add_gtest(stdthread_ctint_gpu_tp_test + EXTENSIVE + CUDA + GTEST_MAIN + INCLUDE_DIRS ${DCA_INCLUDE_DIRS} + LIBS ${DCA_LIBS} + ) diff --git a/test/integration/cluster_solver/stdthread_qmci/gpu/stdthread_ctaux_gpu_tp_test.cpp b/test/integration/cluster_solver/stdthread_qmci/gpu/stdthread_ctaux_gpu_tp_test.cpp index 2fffd8675..63ea99e88 100644 --- a/test/integration/cluster_solver/stdthread_qmci/gpu/stdthread_ctaux_gpu_tp_test.cpp +++ b/test/integration/cluster_solver/stdthread_qmci/gpu/stdthread_ctaux_gpu_tp_test.cpp @@ -64,7 +64,7 @@ TEST(PosixCtauxClusterSolverTest, G_k_w) { Parameters parameters(dca::util::GitVersion::string(), concurrency); parameters.read_input_and_broadcast( - input_dir + "stdthread_ctaux_gpu_tp_test_input.json"); + input_dir + "threaded_input.json"); parameters.update_model(); parameters.update_domains(); @@ -73,10 +73,6 @@ TEST(PosixCtauxClusterSolverTest, G_k_w) { data_cpu.initialize(); data_gpu.initialize(); - QmcSolverCpu qmc_solver_cpu(parameters, data_cpu); - RngType::resetCounter(); // Use the same seed for both solvers. - QmcSolverGpu qmc_solver_gpu(parameters, data_gpu); - // Do one integration step. auto perform_integration = [&](auto& solver) { solver.initialize(0); @@ -84,7 +80,11 @@ TEST(PosixCtauxClusterSolverTest, G_k_w) { dca::phys::DcaLoopData loop_data; solver.finalize(loop_data); }; + QmcSolverCpu qmc_solver_cpu(parameters, data_cpu); perform_integration(qmc_solver_cpu); + + RngType::resetCounter(); // Use the same seed for both solvers. + QmcSolverGpu qmc_solver_gpu(parameters, data_gpu); perform_integration(qmc_solver_gpu); const auto err_g = dca::func::util::difference(data_cpu.G_k_w, data_gpu.G_k_w); diff --git a/test/integration/cluster_solver/stdthread_qmci/gpu/stdthread_ctint_gpu_tp_test.cpp b/test/integration/cluster_solver/stdthread_qmci/gpu/stdthread_ctint_gpu_tp_test.cpp new file mode 100644 index 000000000..81bc9b472 --- /dev/null +++ b/test/integration/cluster_solver/stdthread_qmci/gpu/stdthread_ctint_gpu_tp_test.cpp @@ -0,0 +1,89 @@ +// Copyright (C) 2018 ETH Zurich +// Copyright (C) 2018 UT-Battelle, LLC +// All rights reserved. +// +// See LICENSE.txt for terms of usage. +// See CITATION.md for citation guidelines, if DCA++ is used for scientific publications. +// +// Author: Giovanni Balduzzi (gbalduzz@itp.phys.ethz.ch) +// +// No-change test for CT-INT posix wrapper. + +#include +#include + +#include "gtest/gtest.h" + +#include "dca/function/function.hpp" +#include "dca/function/util/difference.hpp" +#include "dca/io/hdf5/hdf5_reader.hpp" +#include "dca/io/hdf5/hdf5_writer.hpp" +#include "dca/io/json/json_reader.hpp" +#include "dca/math/random/std_random_wrapper.hpp" +#include "dca/phys/dca_data/dca_data.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp" +#include "dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_cluster_solver.hpp" +#include "dca/phys/domains/cluster/symmetries/point_groups/2d/2d_square.hpp" +#include "dca/phys/models/analytic_hamiltonians/square_lattice.hpp" +#include "dca/phys/models/tight_binding_model.hpp" +#include "dca/parallel/no_concurrency/no_concurrency.hpp" +#include "dca/parallel/stdthread/stdthread.hpp" +#include "dca/phys/parameters/parameters.hpp" +#include "dca/profiling/null_profiler.hpp" +#include "dca/testing/dca_mpi_test_environment.hpp" +#include "dca/testing/minimalist_printer.hpp" +#include "dca/util/git_version.hpp" +#include "dca/util/modules.hpp" + +constexpr bool UPDATE_RESULTS = false; + +const std::string input_dir = DCA_SOURCE_DIR "/test/integration/cluster_solver/stdthread_qmci/gpu/"; + +using Concurrency = dca::parallel::NoConcurrency; +using RngType = dca::math::random::StdRandomWrapper; +using Lattice = dca::phys::models::square_lattice; +using Model = dca::phys::models::TightBindingModel; +using Threading = dca::parallel::stdthread; +using Parameters = dca::phys::params::Parameters; +using Data = dca::phys::DcaData; +template +using BaseSolver = dca::phys::solver::CtintClusterSolver; +template +using QmcSolver = dca::phys::solver::StdThreadQmciClusterSolver>; + +TEST(StdthreadCtintGpuTest, GpuVsCpu) { + Concurrency concurrency(0, nullptr); + dca::linalg::util::initializeMagma(); + + Parameters parameters("", concurrency); + parameters.read_input_and_broadcast(input_dir + "threaded_input.json"); + parameters.update_model(); + parameters.update_domains(); + + // Initialize data with G0 computation. + Data data_cpu(parameters), data_gpu(parameters); + data_cpu.initialize(); + data_gpu.initialize(); + + // Do one integration step. + auto perform_integration = [&](auto& solver) { + solver.initialize(0); + solver.integrate(); + dca::phys::DcaLoopData loop_data; + solver.finalize(loop_data); + }; + + QmcSolver qmc_solver_gpu(parameters, data_gpu); + perform_integration(qmc_solver_gpu); + + RngType::resetCounter(); // Use the same seed for both solvers. + QmcSolver qmc_solver_cpu(parameters, data_cpu); + perform_integration(qmc_solver_cpu); + + const auto err_g = dca::func::util::difference(data_cpu.G_k_w, data_gpu.G_k_w); + const auto err_g4 = dca::func::util::difference(data_cpu.get_G4()[0], data_gpu.get_G4()[0]); + + EXPECT_GE(5e-7, err_g.l_inf); + EXPECT_GE(5e-7, err_g4.l_inf); +} diff --git a/test/integration/cluster_solver/stdthread_qmci/gpu/threaded_input.json b/test/integration/cluster_solver/stdthread_qmci/gpu/threaded_input.json new file mode 100644 index 000000000..e7db372bb --- /dev/null +++ b/test/integration/cluster_solver/stdthread_qmci/gpu/threaded_input.json @@ -0,0 +1,76 @@ +{ + "output" : + { + "output-format" : "HDF5", + "output-ED" : "ed_results.hdf5", + "output-QMC" : "ctint_results.hdf5" + }, + + "physics": { + "beta" : 2, + "chemical-potential" : 0 + }, + + "single-band-Hubbard-model": + { + "t" : 1, + "U" : 5 + }, + + "domains": { + "real-space-grids": { + "cluster": [[2, 0], + [0, 2]] + }, + + "imaginary-time": { + "sp-time-intervals": 512 + }, + + "imaginary-frequency": { + "sp-fermionic-frequencies": 512, + "four-point-fermionic-frequencies": 4 + } + }, + + "four-point": { + "type": "PARTICLE_PARTICLE_UP_DOWN", + "momentum-transfer": [0., 0.], + "frequency-transfer": -1 + }, + + + "CT-AUX" : { + "expansion-parameter-K": 5., + "initial-configuration-size": 8, + "max-submatrix-size": 4 + }, + + "CT-INT" : { + "initial-configuration-size" :5, + "alpha-dd-pos" : 0.501, + "max-submatrix-size": 4 + }, + + "DCA": { + "iterations": 1, + "self-energy-mixing-factor": 1., + "interacting-orbitals": [0] + }, + + "Monte-Carlo-integration" : + { + "warm-up-sweeps" : 100, + "sweeps-per-measurement" : 1, + "measurements" : 1000, + + "threaded-solver" : { + "walkers": 2, + "accumulators": 2, + "shared-walk-and-accumulation-thread": false, + "fix-meas-per-walker" : true + }, + + "seed" : 0 + } +} diff --git a/test/integration/cluster_solver/stdthread_qmci/stdthread_ctaux_tp_test.cpp b/test/integration/cluster_solver/stdthread_qmci/stdthread_ctaux_tp_test.cpp index 0b6eb0810..f08b04868 100644 --- a/test/integration/cluster_solver/stdthread_qmci/stdthread_ctaux_tp_test.cpp +++ b/test/integration/cluster_solver/stdthread_qmci/stdthread_ctaux_tp_test.cpp @@ -114,7 +114,7 @@ void performTest(const std::string& input, const std::string& baseline) { writer.open_file(input_dir + baseline); writer.open_group("functions"); writer.execute(data.G_k_w); - writer.execute(data.get_G4()[0]); + writer.execute("G4", data.get_G4()[0]); writer.close_group(), writer.close_file(); } } diff --git a/test/integration/cluster_solver/stdthread_qmci/stdthread_ctint_cluster_solver_test.cpp b/test/integration/cluster_solver/stdthread_qmci/stdthread_ctint_cluster_solver_test.cpp new file mode 100644 index 000000000..6bb60b2ae --- /dev/null +++ b/test/integration/cluster_solver/stdthread_qmci/stdthread_ctint_cluster_solver_test.cpp @@ -0,0 +1,115 @@ +// Copyright (C) 2018 ETH Zurich +// Copyright (C) 2018 UT-Battelle, LLC +// All rights reserved. +// +// See LICENSE.txt for terms of usage. +// See CITATION.md for citation guidelines, if DCA++ is used for scientific publications. +// +// Author: Giovanni Balduzzi (gbalduzz@itp.phys.ethz.ch) +// +// No-change test for CT-INT posix wrapper. + +#include +#include + +#include "gtest/gtest.h" + +#include "dca/function/function.hpp" +#include "dca/function/util/difference.hpp" +#include "dca/io/hdf5/hdf5_reader.hpp" +#include "dca/io/hdf5/hdf5_writer.hpp" +#include "dca/io/json/json_reader.hpp" +#include "dca/math/random/std_random_wrapper.hpp" +#include "dca/phys/dca_data/dca_data.hpp" +#include "dca/phys/dca_step/cluster_solver/ctint/ctint_cluster_solver.hpp" +#include "dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_cluster_solver.hpp" +#include "dca/phys/domains/cluster/symmetries/point_groups/2d/2d_square.hpp" +#include "dca/phys/models/analytic_hamiltonians/square_lattice.hpp" +#include "dca/phys/models/tight_binding_model.hpp" +#include "dca/parallel/no_concurrency/no_concurrency.hpp" +#include "dca/parallel/stdthread/stdthread.hpp" +#include "dca/phys/parameters/parameters.hpp" +#include "dca/profiling/null_profiler.hpp" +#include "dca/testing/dca_mpi_test_environment.hpp" +#include "dca/testing/minimalist_printer.hpp" +#include "dca/util/git_version.hpp" +#include "dca/util/modules.hpp" + +constexpr bool update_results = false; + +const std::string input_dir = DCA_SOURCE_DIR "/test/integration/cluster_solver/stdthread_qmci/"; + +using Concurrency = dca::parallel::NoConcurrency; +using RngType = dca::math::random::StdRandomWrapper; +using Lattice = dca::phys::models::square_lattice; +using Model = dca::phys::models::TightBindingModel; +using Threading = dca::parallel::stdthread; +using Parameters = dca::phys::params::Parameters; +using Data = dca::phys::DcaData; +using BaseSolver = dca::phys::solver::CtintClusterSolver; +using QmcSolver = dca::phys::solver::StdThreadQmciClusterSolver; + +void performTest(const std::string& input, const std::string& baseline) { + static bool update_model = true; + + Concurrency concurrency(0, nullptr); + + Parameters parameters(dca::util::GitVersion::string(), concurrency); + parameters.read_input_and_broadcast(input_dir + input); + if (update_model) { + parameters.update_model(); + parameters.update_domains(); + } + update_model = false; + + // Initialize data with G0 computation. + Data data(parameters); + data.initialize(); + + // Do one integration step. + QmcSolver qmc_solver(parameters, data); + qmc_solver.initialize(0); + qmc_solver.integrate(); + + dca::phys::DcaLoopData loop_data; + qmc_solver.finalize(loop_data); + + EXPECT_NEAR(1., qmc_solver.computeDensity(), 1e-2); + + if (not update_results) { + // Read and confront with previous run. + if (concurrency.id() == 0) { + Data::SpGreensFunction G_k_w_check(data.G_k_w.get_name()); + dca::io::HDF5Reader reader; + reader.open_file(input_dir + baseline); + reader.open_group("functions"); + reader.execute(G_k_w_check); + reader.close_group(), reader.close_file(); + + const auto err_g = dca::func::util::difference(G_k_w_check, data.G_k_w); + + EXPECT_GE(5e-7, err_g.l_inf); + } + } + else { + // Write results + if (concurrency.id() == concurrency.first()) { + dca::io::HDF5Writer writer; + writer.open_file(input_dir + baseline); + writer.open_group("functions"); + writer.execute(data.G_k_w); + writer.close_group(), writer.close_file(); + } + } +} + +TEST(PosixCtintClusterSolverTest, NonShared) { + performTest("stdthread_ctint_test_nonshared_input.json", + "stdthread_ctint_test_nonshared_baseline.hdf5"); +} + +TEST(PosixCtintClusterSolverTest, Shared) { + performTest("stdthread_ctint_test_shared_input.json", + "stdthread_ctint_test_shared_baseline.hdf5"); +} diff --git a/test/integration/cluster_solver/stdthread_qmci/stdthread_ctint_test_nonshared_baseline.hdf5 b/test/integration/cluster_solver/stdthread_qmci/stdthread_ctint_test_nonshared_baseline.hdf5 new file mode 100644 index 0000000000000000000000000000000000000000..0700ae1324bc055b613ca3ee840c93c9c70025fa GIT binary patch literal 264904 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+ "output" : + { + "output-format" : "HDF5", + "output-ED" : "ed_results.hdf5", + "output-QMC" : "ctint_results.hdf5" + }, + + "physics": { + "beta" : 2, + "chemical-potential" : 0 + }, + + "single-band-Hubbard-model": + { + "t" : 1, + "U" : 5 + }, + + "domains": { + "real-space-grids": { + "cluster": [[2, 0], + [0, 2]] + }, + + "imaginary-time": { + "sp-time-intervals": 512 + }, + + "imaginary-frequency": { + "sp-fermionic-frequencies": 512, + "four-point-fermionic-frequencies": 8 + } + }, + + "CT-INT" : { + "initial-configuration-size" :5, + "alpha-dd-pos" : 0.501 + }, + + "DCA": { + "iterations": 1, + "self-energy-mixing-factor": 1., + "interacting-orbitals": [0] + }, + + "Monte-Carlo-integration" : + { + "warm-up-sweeps" : 100, + "sweeps-per-measurement" : 1, + "measurements" : 400, + + "threaded-solver" : { + "walkers": 4, + "accumulators": 4, + "shared-walk-and-accumulation-thread": true, + "fix-meas-per-walker": true + }, + + "seed" : 0 + } +} diff --git a/test/integration/statistical_tests/CMakeLists.txt b/test/integration/statistical_tests/CMakeLists.txt index bbf929f61..569437645 100644 --- a/test/integration/statistical_tests/CMakeLists.txt +++ b/test/integration/statistical_tests/CMakeLists.txt @@ -1,3 +1,4 @@ add_subdirectory(bilayer_lattice) +add_subdirectory(FeAs) add_subdirectory(real_materials) add_subdirectory(square_lattice) diff --git a/test/integration/statistical_tests/FeAs/CMakeLists.txt b/test/integration/statistical_tests/FeAs/CMakeLists.txt new file mode 100644 index 000000000..9a2e08962 --- /dev/null +++ b/test/integration/statistical_tests/FeAs/CMakeLists.txt @@ -0,0 +1,14 @@ +################################################################################ +# test/integration/cluster-solver/square_lattice/ +# CMakeLists.txt +################################################################################ +set(TEST_INCLUDES ${DCA_INCLUDE_DIRS};${PROJECT_SOURCE_DIR}) +set(TEST_LIBS ${DCA_LIBS};statistical_testing) + +dca_add_gtest(ctint_fe_as_validation_stattest + STOCHASTIC + # Run with more ranks for better error detection. + MPI MPI_NUMPROC 32 + INCLUDE_DIRS ${TEST_INCLUDES} + LIBS ${TEST_LIBS} +) diff --git a/test/integration/statistical_tests/FeAs/ctint_fe_as_validation_stattest.cpp b/test/integration/statistical_tests/FeAs/ctint_fe_as_validation_stattest.cpp new file mode 100644 index 000000000..0fce7014d --- /dev/null +++ b/test/integration/statistical_tests/FeAs/ctint_fe_as_validation_stattest.cpp @@ -0,0 +1,121 @@ +// Copyright (C) 2018 ETH Zurich +// Copyright (C) 2018 UT-Battelle, LLC +// All rights reserved. +// +// See LICENSE for terms of usage. +// See CITATION.md for citation guidelines, if DCA++ is used for scientific publications. +// +// Author: Giovanni Balduzzi (gbalduzz@itp.phys.ethz.ch) +// +// Verification test of CT-AUX against a reference run + +#include +#include +#include + +#include "gtest/gtest.h" + +#include "dca/math/statistical_testing/statistical_testing.hpp" +#include "test/integration/statistical_tests/FeAs/fe_as_setup.hpp" + +dca::testing::DcaMpiTestEnvironment* dca_test_env; + +TEST(CtintFeAsValidationTest, GreensFunction) { + // dca::linalg::util::initializeMagma(); + + using namespace dca::testing; + const std::string ed_data_name = dca::testing::test_directory + "/ed_check.hdf5"; + + const int id = dca_test_env->concurrency.id(); + const int number_of_samples = dca_test_env->concurrency.number_of_processors(); + + if (id == dca_test_env->concurrency.first()) { + dca::util::GitVersion::print(); + dca::util::Modules::print(); + } + + ParametersType parameters(dca::util::GitVersion::string(), dca_test_env->concurrency); + parameters.read_input_and_broadcast(dca_test_env->input_file_name); + parameters.update_model(); + parameters.update_domains(); + + parameters.set_measurements(parameters.get_measurements().back() * number_of_samples); + + DcaData data(parameters); + data.initialize(); + + // Do one QMC iteration + QuantumClusterSolver qmc_solver(parameters, data); + qmc_solver.initialize(0); + qmc_solver.integrate(); + + // stores quantities from integration. + using dca::func::function; + function G_k_w_sample = + cutFrequency(qmc_solver.local_G_k_w(), n_frequencies); + G_k_w_sample.set_name("G_k_w"); + + // read the expected result + function G_k_w_expected; + + if (id == dca_test_env->concurrency.first()) { + function, SigmaDomain> G_k_w_full("cluster_greens_function_G_k_w"); + dca::io::HDF5Reader reader; + reader.open_file(ed_data_name); + reader.open_group("functions"); + reader.execute(G_k_w_full); + reader.close_group(); + reader.close_file(); + G_k_w_expected = cutFrequency(G_k_w_full, n_frequencies); + } + dca_test_env->concurrency.broadcast(G_k_w_expected); + + // compute covariance and average ctin result. + function G_k_w_covariance("G_k_w_covariance"); + dca_test_env->concurrency.computeCovarianceAndAvg(G_k_w_sample, G_k_w_covariance); + + // compute p-value + if (id == dca_test_env->concurrency.first()) { + // read the stored reference data + dca::math::StatisticalTesting test(G_k_w_sample, G_k_w_expected, G_k_w_covariance, 1); + double p_value = test.computePValue(false, number_of_samples); + test.printInfo("FeAsCu_testinfo.out", true); + double p_value_default = 0.05; + std::cout << "\n***\nThe p-value is " << p_value << "\n***\n"; + EXPECT_LT(p_value_default, p_value); + } + + // Uncomment to write integrator output. + dca::phys::DcaLoopData loop_data; + qmc_solver.finalize(loop_data); + if (id == 0) { + std::cout << "\nProcessor " << id << " is writing data " << std::endl; + dca::io::HDF5Writer writer; + writer.open_file("FeAs_results.hdf5"); + writer.open_group("functions"); + writer.execute(data.G_k_w); + writer.close_group(); + writer.close_file(); + } +} + +int main(int argc, char** argv) { + int result = 0; + + ::testing::InitGoogleTest(&argc, argv); + + dca_test_env = new dca::testing::DcaMpiTestEnvironment( + argc, argv, 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