Merge pull request #186 from CompFUSE/DCA_post_interpolation (44b74f66) · Commits · NDIP / Tool Sources / Direct-Geometry Spectroscopy / DCA / DCA Main

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

+14 −7

Original line number	Diff line number	Diff line
		@@ -143,7 +143,8 @@ private:
		DcaDataType& MOMS;

		func::function<std::complex<ScalarType>, HOST_matrix_dmn_t> Gamma_lattice;
		func::function<std::complex<ScalarType>, func::dmn_variadic<b_b, b_b, k_HOST_VERTEX, WVertexDmn>> chi_0_lattice;
		func::function<std::complex<ScalarType>, func::dmn_variadic<b_b, b_b, k_HOST_VERTEX, WVertexDmn>>
		chi_0_lattice;
		// Matrix in \vec{k} and \omega_n with the diagonal = chi_0_lattice.
		func::function<std::complex<ScalarType>, HOST_matrix_dmn_t> chi_0_lattice_matrix;

		@@ -309,8 +310,8 @@ void BseLatticeSolver<ParametersType, DcaDataType, ScalarType>::computeChi0Latti

		clustermapping::coarsegraining_tp<ParametersType, k_HOST_VERTEX> coarsegraining_tp(parameters);

		// DCA+: Compute \chi_0 from continuous lattice self-energy.
		if (parameters.do_dca_plus()) {
		// DCA+/DCA with post-interpolation: Compute \chi_0 from continuous lattice self-energy.
		if (parameters.do_dca_plus() \|\| parameters.doPostInterpolation()) {
		latticemapping::lattice_mapping_sp<ParametersType, k_DCA, k_HOST> lattice_map_sp(parameters);

		MOMS.Sigma_lattice_interpolated = 0.;
		@@ -335,7 +336,12 @@ void BseLatticeSolver<ParametersType, DcaDataType, ScalarType>::computeChi0Latti
		lattice_map_sp.execute(MOMS.Sigma, MOMS.Sigma_lattice_interpolated,
		MOMS.Sigma_lattice_coarsegrained, MOMS.Sigma_lattice);
		}

		if (parameters.do_dca_plus())
		coarsegraining_tp.execute(MOMS.H_HOST, MOMS.Sigma_lattice, chi_0_lattice);

		else // do_post_interpolation
		coarsegraining_tp.execute(MOMS.H_HOST, MOMS.Sigma_lattice_interpolated, chi_0_lattice);
		}

		// (Standard) DCA: Compute \chi_0 from cluster self-energy.
		@@ -367,8 +373,8 @@ void BseLatticeSolver<ParametersType, DcaDataType, ScalarType>::computeGammaLatt
		if (concurrency.id() == concurrency.first())
		std::cout << "\n" << __FUNCTION__ << std::endl;

		// DCA+: Compute Gamma_lattice from an interpolation of Gamma_cluster followed by a deconvolution.
		if (parameters.do_dca_plus()) {
		// DCA+/DCA with post-interpolation: Compute Gamma_lattice with continuous momentum dependence.
		if (parameters.do_dca_plus() \|\| parameters.doPostInterpolation()) {
		latticemapping::lattice_mapping_tp<ParametersType, k_DCA, k_HOST_VERTEX> lattice_map_tp(
		parameters);
		lattice_map_tp.execute(Gamma_cluster, Gamma_lattice);
		@@ -809,7 +815,8 @@ void BseLatticeSolver<ParametersType, DcaDataType, ScalarType>::printOnShell() {
		std::complex<ScalarType> norm = 0;

		for (int j = 0; j < k_HOST_VERTEX::dmn_size(); j++) {
		scal_prod += conj(psi_k(j, l)) * leading_eigenvectors(i, 0, 0, j, WVertexDmn::dmn_size() / 2);
		scal_prod +=
		conj(psi_k(j, l)) * leading_eigenvectors(i, 0, 0, j, WVertexDmn::dmn_size() / 2);
		norm += conj(leading_eigenvectors(i, 0, 0, j, WVertexDmn::dmn_size() / 2)) *
		leading_eigenvectors(i, 0, 0, j, WVertexDmn::dmn_size() / 2);
		}

include/dca/phys/dca_data/dca_data.hpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -450,7 +450,10 @@ void DcaData<Parameters>::write(Writer& writer) {
		writer.execute(Sigma_err_);

		if (parameters_.dump_lattice_self_energy()) {
		if (parameters_.do_dca_plus())
		writer.execute(Sigma_lattice);
		else if (parameters_.doPostInterpolation())
		writer.execute(Sigma_lattice_interpolated);
		}

		if (parameters_.dump_cluster_Greens_functions()) {

include/dca/phys/dca_loop/dca_loop.hpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -314,7 +314,7 @@ void DcaLoop<ParametersType, DcaDataType, MCIntegratorType>::perform_lattice_map
		if (concurrency.id() == concurrency.first())
		std::cout << "\n\t\t lattice-mapping " << dca::util::print_time();

		if (parameters.do_dca_plus()) {
		if (parameters.do_dca_plus() \|\| parameters.doPostInterpolation()) {
		if (parameters.hts_approximation()) {
		DcaDataType MOMS_HTS(parameters);

include/dca/phys/dca_step/lattice_mapping/lattice_mapping_tp.hpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -107,7 +107,7 @@ void lattice_mapping_tp<parameters_type, source_k_dmn_t, target_k_dmn_t>::execut
		interpolation_obj.execute(f_source, f_target);
		}

		{
		if (parameters.do_dca_plus()) {
		if (concurrency.id() == concurrency.first())
		std::cout << "\n\n start tp-deconvolution of Gamma \n\n";

		@@ -139,8 +139,8 @@ void lattice_mapping_tp<parameters_type, source_k_dmn_t, target_k_dmn_t>::plot_f
		util::Plot::heatMap(x, y, z_im);
		}

		} // latticemapping
		} // phys
		} // dca
		} // namespace latticemapping
		} // namespace phys
		} // namespace dca

		#endif // DCA_PHYS_DCA_STEP_LATTICE_MAPPING_LATTICE_MAPPING_TP_HPP

include/dca/phys/parameters/dca_parameters.hpp

+13 −0

Original line number	Diff line number	Diff line
		@@ -33,6 +33,8 @@ public:
		self_energy_mixing_factor_(1.),
		interacting_orbitals_(n_bands),

		do_post_interpolation_(false),

		do_finite_size_qmc_(false),

		k_mesh_recursion_(0),
		@@ -82,6 +84,10 @@ public:
		return interacting_orbitals_;
		}

		bool doPostInterpolation() const {
		return do_post_interpolation_;
		}

		bool do_finite_size_qmc() const {
		return do_finite_size_qmc_;
		}
		@@ -123,6 +129,8 @@ private:
		double self_energy_mixing_factor_;
		std::vector<int> interacting_orbitals_;

		bool do_post_interpolation_;

		bool do_finite_size_qmc_;

		// coarse-graining
		@@ -149,6 +157,7 @@ int DcaParameters::getBufferSize(const Concurrency& concurrency) const {
		buffer_size += concurrency.get_buffer_size(dca_accuracy_);
		buffer_size += concurrency.get_buffer_size(self_energy_mixing_factor_);
		buffer_size += concurrency.get_buffer_size(interacting_orbitals_);
		buffer_size += concurrency.get_buffer_size(do_post_interpolation_);
		buffer_size += concurrency.get_buffer_size(do_finite_size_qmc_);
		buffer_size += concurrency.get_buffer_size(k_mesh_recursion_);
		buffer_size += concurrency.get_buffer_size(coarsegraining_periods_);
		@@ -172,6 +181,7 @@ void DcaParameters::pack(const Concurrency& concurrency, char* buffer, int buffe
		concurrency.pack(buffer, buffer_size, position, dca_accuracy_);
		concurrency.pack(buffer, buffer_size, position, self_energy_mixing_factor_);
		concurrency.pack(buffer, buffer_size, position, interacting_orbitals_);
		concurrency.pack(buffer, buffer_size, position, do_post_interpolation_);
		concurrency.pack(buffer, buffer_size, position, do_finite_size_qmc_);
		concurrency.pack(buffer, buffer_size, position, k_mesh_recursion_);
		concurrency.pack(buffer, buffer_size, position, coarsegraining_periods_);
		@@ -193,6 +203,7 @@ void DcaParameters::unpack(const Concurrency& concurrency, char* buffer, int buf
		concurrency.unpack(buffer, buffer_size, position, dca_accuracy_);
		concurrency.unpack(buffer, buffer_size, position, self_energy_mixing_factor_);
		concurrency.unpack(buffer, buffer_size, position, interacting_orbitals_);
		concurrency.unpack(buffer, buffer_size, position, do_post_interpolation_);
		concurrency.unpack(buffer, buffer_size, position, do_finite_size_qmc_);
		concurrency.unpack(buffer, buffer_size, position, k_mesh_recursion_);
		concurrency.unpack(buffer, buffer_size, position, coarsegraining_periods_);
		@@ -225,6 +236,8 @@ void DcaParameters::readWrite(ReaderOrWriter& reader_or_writer) {
		try_to_read("self-energy-mixing-factor", self_energy_mixing_factor_);
		try_to_read("interacting-orbitals", interacting_orbitals_);

		try_to_read("do-post-interpolation", do_post_interpolation_);

		try_to_read("do-finite-size-QMC", do_finite_size_qmc_);

		try {