Merge pull request #143 from gbalduzz/fix_develop_137 (cce8d0b2) · Commits · NDIP / Tool Sources / Direct-Geometry Spectroscopy / DCA / DCA Main

include/dca/function/function.hpp

+20 −13

Original line number	Diff line number	Diff line
		@@ -50,17 +50,26 @@ public:
		function(const std::string& name = default_name_);

		// Copy constructor
		// Constructs the function with the name name and a copy of the elements of other.
		// Constructs the function with the a copy of elements and name of other.
		// Precondition: The other function has been resetted, if the domain had been initialized after
		// the other function's construction.
		function(const function<scalartype, domain>& other, const std::string& name = default_name_);
		function(const function<scalartype, domain>& other);
		// Same as above, but with name = 'name'.
		function(const function<scalartype, domain>& other, const std::string& name) : function(other) {
		name_ = name;
		}

		// Move constructor
		// Constructs the function with the name name and the elements of other using move semantics.
		// Constructs the function with elements and name of other using move semantics.
		// Precondition: The other function has been resetted, if the domain had been initialized after
		// the other function's construction.
		// Postcondition: The other function is in a non-specified state.
		function(function<scalartype, domain>&& other, const std::string& name = default_name_);
		function(function<scalartype, domain>&& other);
		// Same as above, but with name = 'name'.
		function(function<scalartype, domain>&& other, const std::string& name)
		: function(std::move(other)) {
		name_ = name;
		}

		// Copy assignment operator
		// Replaces the function's elements with a copy of the elements of other.
		@@ -191,7 +200,6 @@ public:
		void operator*=(const function<scalartype, domain>& other);
		void operator/=(const function<scalartype, domain>& other);


		void operator=(scalartype c);
		void operator+=(scalartype c);
		void operator-=(scalartype c);
		@@ -267,9 +275,8 @@ function<scalartype, domain>::function(const std::string& name)
		}

		template <typename scalartype, class domain>
		function<scalartype, domain>::function(const function<scalartype, domain>& other,
		const std::string& name)
		: name_(name),
		function<scalartype, domain>::function(const function<scalartype, domain>& other)
		: name_(other.name_),
		function_type(__PRETTY_FUNCTION__),
		dmn(),
		Nb_elements(dmn.get_size()),
		@@ -286,8 +293,8 @@ function<scalartype, domain>::function(const function<scalartype, domain>& other
		}

		template <typename scalartype, class domain>
		function<scalartype, domain>::function(function<scalartype, domain>&& other, const std::string& name)
		: name_(name),
		function<scalartype, domain>::function(function<scalartype, domain>&& other)
		: name_(std::move(other.name_)),
		function_type(__PRETTY_FUNCTION__),
		dmn(),
		Nb_elements(dmn.get_size()),
		@@ -623,7 +630,7 @@ void function<scalartype, domain>::unpack(const concurrency_t& concurrency, char
		concurrency.unpack(buffer, buffer_size, position, *this);
		}

		} // func
		} // dca
		} // namespace func
		} // namespace dca

		#endif // DCA_FUNCTION_FUNCTION_HPP

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

+2 −1

Original line number	Diff line number	Diff line
		@@ -233,7 +233,8 @@ void BseClusterSolver<ParametersType, DcaDataType, ScalarType>::load_G_II_0(
		for (int n2 = 0; n2 < b::dmn_size(); n2++) {
		for (int m1 = 0; m1 < b::dmn_size(); m1++) {
		for (int m2 = 0; m2 < b::dmn_size(); m2++) {
		switch (parameters.get_four_point_type()) {
		// TODO: allow more than one channel.
		switch (parameters.get_four_point_channels()[0]) {
		case PARTICLE_HOLE_TRANSVERSE: {
		G_II_0(n1, n2, k, w_vertex, m1, m2, k, w_vertex) =
		-data_.G_k_w(n1, e_UP, m2, e_UP, k, w) *

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

+6 −6

Original line number	Diff line number	Diff line
		@@ -401,7 +401,8 @@ void BseLatticeSolver<ParametersType, DcaDataType, ScalarType>::diagonalizeGamma
		#ifndef DCA_ANALYSIS_TEST_WITH_FULL_DIAGONALIZATION
		// Diagonalize the symmetric matrix \sqrt{\chi_0}\Gamma\sqrt{\chi_0}.
		// The origin in momentum space has always index = 0.
		if (parameters.get_four_point_type() == PARTICLE_PARTICLE_UP_DOWN &&
		// TODO: loop over multiple channels.
		if (parameters.get_four_point_channels()[0] == PARTICLE_PARTICLE_UP_DOWN &&
		parameters.get_four_point_momentum_transfer_index() == 0 &&
		parameters.get_four_point_frequency_transfer() == 0) {
		diagonalizeGammaChi0Symmetric();
		@@ -618,8 +619,7 @@ void BseLatticeSolver<ParametersType, DcaDataType, ScalarType>::diagonalize_fold

		{
		if (concurrency.id() == concurrency.first())
		std::cout << "\n\n\t diagonalize P_Gamma_chi_0_lattice_P " << dca::util::print_time()
		<< " ...";
		std::cout << "\n\n\t diagonalize P_Gamma_chi_0_lattice_P " << dca::util::print_time() << " ...";

		dca::linalg::Vector<std::complex<ScalarType>, dca::linalg::CPU> L("L (BseLatticeSolver)", M);

		@@ -924,8 +924,8 @@ void BseLatticeSolver<ParametersType, DcaDataType, ScalarType>::characterizeLead
		}
		}

		} // analysis
		} // phys
		} // dca
		} // namespace analysis
		} // namespace phys
		} // namespace dca

		#endif // DCA_PHYS_DCA_ANALYSIS_BSE_SOLVER_BSE_LATTICE_SOLVER_HPP

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

+7 −3

Original line number	Diff line number	Diff line
		@@ -101,6 +101,10 @@ BseSolver<ParametersType, DcaDataType>::BseSolver(ParametersType& parameters, Dc

		wave_functions_names_("wave-functions-names"),
		harmonics_("harmonics") {
		if (parameters_.get_four_point_channels().size() != 1) {
		throw(std::logic_error("The analysis code can analyze exactly one channel."));
		}

		initialize_wave_functions();

		{
		@@ -227,8 +231,8 @@ void BseSolver<ParametersType, DcaDataType>::calculateSusceptibilities() {
		bse_lattice_solver_.diagonalizeGammaChi0();
		}

		} // analysis
		} // phys
		} // dca
		} // namespace analysis
		} // namespace phys
		} // namespace dca

		#endif // DCA_PHYS_DCA_ANALYSIS_BSE_SOLVER_BSE_SOLVER_HPP

include/dca/phys/dca_data/dca_data.hpp

+13 −57

Original line number	Diff line number	Diff line
		@@ -287,60 +287,11 @@ DcaData<Parameters>::DcaData(Parameters& parameters_ref)
		// 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());

		for (auto channel : parameters_.get_four_point_channels()) {
		// 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));
		}

		G4_.emplace_back("G4_" + toString(channel));
		// 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");
		}
		G4_err_.emplace_back("G4_" + toString(channel) + "_err");
		}
		}

		@@ -374,7 +325,7 @@ void DcaData<Parameters>::read(std::string filename) {

		concurrency_.broadcast_object(Sigma);

		if (parameters_.accumulateG4()) {
		if (parameters_.isAccumulatingG4()) {
		concurrency_.broadcast_object(G_k_w);

		for (auto& G4_channel : G4_)
		@@ -397,9 +348,14 @@ void DcaData<Parameters>::read(Reader& reader) {

		reader.execute(Sigma);

		if (parameters_.accumulateG4()) {
		if (parameters_.isAccumulatingG4()) {
		reader.execute(G_k_w);

		// Try to read G4 with a legacy name.
		if (parameters_.get_four_point_channels().size() == 1) {
		reader.execute("G4", G4_[0]);
		}

		for (auto& G4_channel : G4_)
		reader.execute(G4_channel);
		}
		@@ -498,7 +454,7 @@ void DcaData<Parameters>::write(Writer& writer) {
		writer.execute(G0_r_t_cluster_excluded);
		}

		if (parameters_.accumulateG4()) {
		if (parameters_.isAccumulatingG4()) {
		if (!(parameters_.dump_cluster_Greens_functions())) {
		writer.execute(G_k_w);
		writer.execute(G_k_w_err_);