debugging full application rashba failures (7a6f9afb) · Commits · NDIP / Tool Sources / Direct-Geometry Spectroscopy / DCA / DCA Main

include/dca/phys/dca_step/cluster_solver/shared_tools/accumulation/tp/tp_accumulator_gpu_base.hpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -186,7 +186,6 @@ void TpAccumulatorGpuBase<Parameters, DT>::initializeG0() {
		const int sp_index_offset = (WDmn::dmn_size() - WTpExtDmn::dmn_size()) / 2;
		static func::dmn_variadic<BDmn, KDmn, WTpExtDmn> bkw_dmn;
		std::array<MatrixHost, 2> G0_host;

		for (int s = 0; s < 2; ++s) {
		auto& G0 = get_G0();

		@@ -194,9 +193,10 @@ void TpAccumulatorGpuBase<Parameters, DT>::initializeG0() {
		for (int w = 0; w < WTpExtDmn::dmn_size(); ++w)
		for (int k = 0; k < KDmn::dmn_size(); ++k)
		for (int b2 = 0; b2 < n_bands_; ++b2)
		for (int b1 = 0; b1 < n_bands_; ++b1)
		for (int b1 = 0; b1 < n_bands_; ++b1) {
		assert(std::abs(WTpExtDmn::get_elements()[w] - WDmn::get_elements()[w + sp_index_offset]) < 1e-3);
		G0_host[s](bkw_dmn(b1, k, w),b2) = (*G0_ptr_)(b1, s, b2, s, k, w + sp_index_offset);

		}
		dca::linalg::util::GpuStream reset_stream(cudaStreamLegacy);
		G0[s].set(G0_host[s], reset_stream);
		}

include/dca/phys/dca_step/cluster_solver/stdthread_qmci/stdthread_qmci_cluster_solver.hpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -636,6 +636,9 @@ void StdThreadQmciClusterSolver<QmciSolver>::startWalkerAndAccumulator(int id,
		if (parameters_.fix_meas_per_walker() \|\| walk_finished_ == parameters_.get_walkers() - 1)
		current_exception = std::make_unique<std::bad_alloc>(err);
		}
		catch (...) {
		throw std::runtime_error("something mysterious went wrong in walker thread!");
		}

		++walk_finished_;
		if (BaseClass::writer_ && BaseClass::writer_->isADIOS2())

include/dca/phys/domains/quantum/electron_spin_domain.hpp

+18 −1

Original line number	Diff line number	Diff line
		@@ -37,7 +37,7 @@ public:

		static std::vector<e_spin_states_type>& get_elements() {
		static std::vector<e_spin_states_type> v = initialize_elements();
		return v;
		return elements_;
		}

		template <typename Writer>
		@@ -45,8 +45,13 @@ public:

		static int to_coordinate(element_type spin);

		template <typename Parameters>
		static void initialize(const Parameters& parameters);

		private:
		static std::vector<e_spin_states_type> initialize_elements();
		static void initialize_elements(std::vector<e_spin_states_type>& elements);
		static inline std::vector<element_type> elements_;
		};

		template <typename Writer>
		@@ -56,6 +61,18 @@ void electron_spin_domain::write(Writer& writer) {
		writer.close_group();
		}

		template <typename Parameters>
		void electron_spin_domain::initialize(const Parameters& /parameters/) {
		using Lattice = typename Parameters::lattice_type;
		int spins = 2;
		if constexpr(Parameters::template HasCustomSpin<Parameters::Model::lattice_type::SPINS>::value) {
		spins = Parameters::Model::lattice_type::SPINS;
		}
		elements_.resize(spins);
		initialize_elements(elements_);
		}


		} // domains
		} // phys
		} // dca

include/dca/phys/models/analytic_hamiltonians/rashba_hubbard.hpp

+17 −4

Original line number	Diff line number	Diff line
		@@ -40,6 +40,7 @@ public:

		const static int DIMENSION = 2;

		const static int SPINS = 2;
		// The model is singleband, but up and down spins are stored in the same sector.
		const static int BANDS = 2;

		@@ -58,6 +59,8 @@ public:
		// }

		static std::vector<int> flavors();
		static std::vector<int> spins();

		static std::vector<std::vector<double>> aVectors();

		static std::vector<std::pair<std::pair<int, int>, std::pair<int, int>>> orbitalPermutations();
		@@ -100,6 +103,16 @@ const double* RashbaHubbard<PointGroup>::initializeRLDABasis() {
		return r_base.data();
		}

		template <typename PointGroup>
		std::vector<int> RashbaHubbard<PointGroup>::spins() {
		static std::vector<int> spins(spins);

		for (int i = 0; i < SPINS; i++)
		spins[i] = i;

		return spins;
		}

		template <typename PointGroup>
		std::vector<int> RashbaHubbard<PointGroup>::flavors() {
		static std::vector<int> flavors(BANDS);
		@@ -129,8 +142,8 @@ void RashbaHubbard<PointGroup>::initializeHInteraction(
		const parameters_type& parameters) {
		if (BandDmn::dmn_size() != BANDS)
		throw std::logic_error("Rashba lattice has 2 bands.");
		if (SpinDmn::dmn_size() != 2)
		throw std::logic_error("Spin domain size must be 2.");
		// if (SpinDmn::dmn_size() != 2)
		// throw std::logic_error("Spin domain size must be 2.");

		// Get the index of the origin (0,0).
		const int origin = RDmn::parameter_type::origin_index();
		@@ -163,8 +176,8 @@ void RashbaHubbard<PointGroup>::initializeH0(
		func::dmn_variadic<BandDmn, SpinDmn>, KDmn>>& H_0) {
		if (BandDmn::dmn_size() != BANDS)
		throw std::logic_error("Square lattice has one band.");
		if (SpinDmn::dmn_size() != 2)
		throw std::logic_error("Spin domain size must be 2.");
		// if (SpinDmn::dmn_size() != 2)
		// throw std::logic_error("Spin domain size must be 2.");

		const auto& k_vecs = KDmn::get_elements();

include/dca/phys/parameters/model_parameters.hpp

+7 −0

Original line number	Diff line number	Diff line
		@@ -18,6 +18,7 @@
		#include <iostream>
		#include <stdexcept>
		#include <string>
		#include <type_traits>

		#include "dca/phys/models/analytic_hamiltonians/bilayer_lattice.hpp"
		#include "dca/phys/models/analytic_hamiltonians/fe_as_lattice.hpp"
		@@ -44,6 +45,12 @@ namespace params {
		template <typename Model>
		class ModelParameters {};

		template <typename T, typename = void>
		struct HasCustomSpin : std::false_type {};

		template <typename T>
		struct HasCustomSpin<T, decltype(std::declval<T>().SPIN, void())> : std::true_type{};

		// Specialization for 2D 2-band model
		// #include "model_parameters_2d_2band.inc"