Merge branch 'master' into rearrange_g4 (4d1a63bf) · Commits · NDIP / Tool Sources / Direct-Geometry Spectroscopy / DCA / DCA Main

build-aux/summit.cmake

+2 −3

Original line number	Diff line number	Diff line
		@@ -22,9 +22,8 @@ set(MPIEXEC_PREFLAGS "-n 1 -g 1 -c 8" CACHE STRING
		# The flag "--smpiargs=none" is needed to execute tests with no MPI functionalities.
		set(SMPIARGS_FLAG_NOMPI "--smpiargs=none" CACHE STRING
		"Spectrum MPI argument list flag for serial tests.")
		# The flag "--smpiargs=-mxm" is a workaround (for now) to execute tests with MPI to avoid tests from failing.
		# It uses Mellanox's protocol and bypasses PAMI for MPI communications.
		set(SMPIARGS_FLAG_MPI "--smpiargs=-mxm" CACHE STRING "Spectrum MPI argument list flag for MPI tests.")
		# Let's keep this option in case we need it again in the future.
		set(SMPIARGS_FLAG_MPI "" CACHE STRING "Spectrum MPI argument list flag for MPI tests.")

		# Enable the GPU support.
		option(DCA_WITH_CUDA "Enable GPU support." ON)

build-aux/summitdev.cmake

deleted100644 → 0

+0 −18

Original line number	Diff line number	Diff line
		# Initial cache list for Summitdev
		#
		# Usage: cmake -C /path/to/this/file /path/to/DCA/source -D<option>=<value> ...

		set(TEST_RUNNER "jsrun" CACHE STRING "Command for executing (MPI) programs.")
		set(MPIEXEC_NUMPROC_FLAG "-a" CACHE STRING
		"Flag used by TEST_RUNNER to specify the number of processes.")
		set(MPIEXEC_PREFLAGS "-g1 -n1" CACHE STRING
		"Flags to pass to TEST_RUNNER directly before the executable to run.")

		option(DCA_WITH_CUDA "Enable GPU support." ON)
		set(CUDA_GPU_ARCH "sm_60" CACHE STRING "Name of the real architecture to build for.")
		set(MAGMA_DIR $ENV{OLCF_MAGMA_ROOT} CACHE PATH
		"Path to the MAGMA installation directory. Hint for CMake to find MAGMA.")

		set(FFTW_INCLUDE_DIR $ENV{OLCF_FFTW_ROOT}/include CACHE PATH "Path to fftw3.h.")
		set(FFTW_LIBRARY $ENV{OLCF_FFTW_ROOT}/lib/libfftw3.a CACHE FILEPATH
		"The FFTW3(-compatible) library.")

cmake/dca_mpi.cmake

+1 −0

Original line number	Diff line number	Diff line
		@@ -28,6 +28,7 @@ else()
		if (MPI_FOUND)
		set(DCA_HAVE_MPI TRUE CACHE INTERNAL "")
		dca_add_haves_define(DCA_HAVE_MPI)
		link_libraries(${MPI_CXX_LIBRARIES})
		include_directories(${MPI_C_INCLUDE_PATH})
		endif()
		endif()

include/dca/phys/dca_analysis/bse_solver/bse_cluster_solver.hpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -171,7 +171,8 @@ void BseClusterSolver<ParametersType, DcaDataType, ScalarType>::load_G_II(

		int* coor_1 = new int[G_II.signature()];

		auto& G4 = data_.get_G4();
		// Get the first object/channel of the G4 container.
		auto& G4 = data_.get_G4()[0];
		int* coor_2 = new int[G4.signature()];

		for (int i = 0; i < G4.size(); i++) {

include/dca/phys/dca_data/dca_data.hpp

+99 −44

Original line number	Diff line number	Diff line
		@@ -15,6 +15,7 @@
		#define DCA_PHYS_DCA_DATA_DCA_DATA_HPP

		#include <algorithm>
		#include <cassert>
		#include <complex>
		#include <cstring>
		#include <iostream>
		@@ -47,6 +48,7 @@
		#include "dca/phys/domains/time_and_frequency/frequency_exchange_domain.hpp"
		#include "dca/phys/domains/time_and_frequency/vertex_frequency_domain.hpp"
		#include "dca/phys/domains/time_and_frequency/time_domain.hpp"
		#include "dca/phys/error_computation_type.hpp"
		#include "dca/phys/four_point_type.hpp"
		#include "dca/phys/domains/cluster/cluster_domain_aliases.hpp"
		#include "dca/phys/models/traits.hpp"
		@@ -199,19 +201,16 @@ public: // Optional members getters.
		return *Sigma_err_;
		}
		auto& get_G4() {
		if (not G4_)
		G4_.reset(new TpGreensFunction("G4"));
		return *G4_;
		assert(!G4_.empty());
		return G4_;
		}
		auto& get_G4_error() {
		if (not G4_err_)
		G4_err_.reset(new TpGreensFunction("G4-error"));
		return *G4_err_;
		assert(!G4_err_.empty());
		return G4_err_;
		}
		auto& get_G4_stdv() {
		if (not G4_err_)
		G4_err_.reset(new TpGreensFunction("G4-stddev"));
		return *G4_err_;
		assert(!G4_err_.empty());
		return G4_err_;
		}
		auto& get_non_density_interactions() {
		if (not non_density_interactions_)
		@@ -228,8 +227,8 @@ private: // Optional members.
		std::unique_ptr<SpGreensFunction> G_k_w_err_;
		std::unique_ptr<SpRGreensFunction> G_r_w_err_;
		std::unique_ptr<SpGreensFunction> Sigma_err_;
		std::unique_ptr<TpGreensFunction> G4_;
		std::unique_ptr<TpGreensFunction> G4_err_;
		std::vector<TpGreensFunction> G4_;
		std::vector<TpGreensFunction> G4_err_;
		std::unique_ptr<func::function<double, func::dmn_variadic<NuDmn, NuDmn, NuDmn, NuDmn, RClusterDmn>>>
		non_density_interactions_;
		};
		@@ -284,6 +283,65 @@ DcaData<Parameters>::DcaData(Parameters& parameters_ref)

		orbital_occupancy("orbital_occupancy") {
		H_symmetry = -1;

		// Reserve storage in advance such that we don't have to copy elements when we fill the vector.
		// We want to avoid copies because function's copy ctor does not copy the name (and because copies
		// are expensive).
		G4_.reserve(parameters_.numG4Channels());

		// Allocate memory for G4.
		// Ensure backward compatibility.
		if (parameters_.get_four_point_type() != NONE)
		G4_.emplace_back("G4");

		// Check which four point types to accumulate.
		else {
		if (parameters_.accumulateG4ParticleHoleTransverse())
		G4_.emplace_back("G4_" + toString(PARTICLE_HOLE_TRANSVERSE));

		if (parameters_.accumulateG4ParticleHoleMagnetic())
		G4_.emplace_back("G4_" + toString(PARTICLE_HOLE_MAGNETIC));

		if (parameters_.accumulateG4ParticleHoleCharge())
		G4_.emplace_back("G4_" + toString(PARTICLE_HOLE_CHARGE));

		if (parameters_.accumulateG4ParticleHoleLongitudinalUpUp())
		G4_.emplace_back("G4_" + toString(PARTICLE_HOLE_LONGITUDINAL_UP_UP));

		if (parameters_.accumulateG4ParticleHoleLongitudinalUpDown())
		G4_.emplace_back("G4_" + toString(PARTICLE_HOLE_LONGITUDINAL_UP_DOWN));

		if (parameters_.accumulateG4ParticleParticleUpDown())
		G4_.emplace_back("G4_" + toString(PARTICLE_PARTICLE_UP_DOWN));
		}

		// Allocate memory for error on G4.
		if (parameters_.get_error_computation_type() != ErrorComputationType::NONE) {
		G4_err_.reserve(parameters_.numG4Channels());

		if (parameters_.get_four_point_type() != NONE)
		G4_err_.emplace_back("G4-error");

		else {
		if (parameters_.accumulateG4ParticleHoleTransverse())
		G4_err_.emplace_back("G4_" + toString(PARTICLE_HOLE_TRANSVERSE) + "_err");

		if (parameters_.accumulateG4ParticleHoleMagnetic())
		G4_err_.emplace_back("G4_" + toString(PARTICLE_HOLE_MAGNETIC) + "_err");

		if (parameters_.accumulateG4ParticleHoleCharge())
		G4_err_.emplace_back("G4_" + toString(PARTICLE_HOLE_CHARGE) + "_err");

		if (parameters_.accumulateG4ParticleHoleLongitudinalUpUp())
		G4_err_.emplace_back("G4_" + toString(PARTICLE_HOLE_LONGITUDINAL_UP_UP) + "_err");

		if (parameters_.accumulateG4ParticleHoleLongitudinalUpDown())
		G4_err_.emplace_back("G4_" + toString(PARTICLE_HOLE_LONGITUDINAL_UP_DOWN) + "_err");

		if (parameters_.accumulateG4ParticleParticleUpDown())
		G4_err_.emplace_back("G4_" + toString(PARTICLE_PARTICLE_UP_DOWN) + "_err");
		}
		}
		}

		template <class Parameters>
		@@ -316,53 +374,38 @@ void DcaData<Parameters>::read(std::string filename) {

		concurrency_.broadcast_object(Sigma);

		if (parameters_.get_four_point_type() != NONE) {
		if (parameters_.accumulateG4()) {
		concurrency_.broadcast_object(G_k_w);
		concurrency_.broadcast_object(get_G4());

		for (auto& G4_channel : G4_)
		concurrency_.broadcast_object(G4_channel);
		}
		}

		template <class Parameters>
		template <typename Reader>
		void DcaData<Parameters>::read(Reader& reader) {
		std::string four_point_type = "NONE";

		{
		reader.open_group("parameters");

		{
		reader.open_group("physics");

		reader.execute("chemical-potential", parameters_.get_chemical_potential());

		reader.close_group();
		}

		{
		reader.open_group("four-point");

		reader.execute("type", four_point_type);

		reader.close_group();
		}

		reader.close_group();
		}

		{
		reader.open_group("functions");

		reader.execute(Sigma);

		if (four_point_type != static_cast<const std::string>("NONE")) {
		if (parameters_.accumulateG4()) {
		reader.execute(G_k_w);

		reader.execute(get_G4());
		for (auto& G4_channel : G4_)
		reader.execute(G4_channel);
		}

		reader.close_group();
		}
		}

		template <class Parameters>
		void DcaData<Parameters>::write(std::string file_name) {
		@@ -455,8 +498,20 @@ void DcaData<Parameters>::write(Writer& writer) {
		writer.execute(G0_r_t_cluster_excluded);
		}

		writer.execute(G4_);
		writer.execute(G4_err_);
		if (parameters_.accumulateG4()) {
		if (!(parameters_.dump_cluster_Greens_functions())) {
		writer.execute(G_k_w);
		writer.execute(G_k_w_err_);
		}

		for (const auto& G4_channel : G4_)
		writer.execute(G4_channel);

		if (parameters_.get_error_computation_type() != ErrorComputationType::NONE) {
		for (const auto& G4_channel_err : G4_err_)
		writer.execute(G4_channel_err);
		}
		}

		writer.close_group();
		}