Refactor LCAO workflows to use SimulationContext

source/CMakeLists.txt

@@ -460,6 +460,7 @@ add_subdirectory(source_basis/module_ao)
 add_subdirectory(source_basis/module_nao)
 add_subdirectory(source_md)
 add_subdirectory(source_basis/module_pw)
+add_subdirectory(source_context)
 add_subdirectory(source_esolver)
 add_subdirectory(source_lcao/module_gint)
 add_subdirectory(source_io)
@@ -475,6 +476,11 @@ add_library(
   source_main/driver.cpp
   source_main/driver_run.cpp)
 
+target_compile_definitions(
+  driver
+  PRIVATE
+  ABACUS_CAN_BIND_SIMULATION_CONTEXT)
+
 list(APPEND device_srcs
   source_pw/module_pwdft/kernels/nonlocal_op.cpp
   source_pw/module_pwdft/kernels/veff_op.cpp
@@ -592,6 +598,7 @@ target_link_libraries(
   PRIVATE
     # Internal ABACUS targets: consumers before providers.
     driver
+    context
     esolver
     hsolver
     hamilt_general
@@ -603,6 +610,7 @@ target_link_libraries(
     xc_
     vdw
     relax
+    io_orchestration
     io_advanced
     io_basic
     io_input

source/source_context/CMakeLists.txt

@@ -0,0 +1,19 @@
+add_library(
+  context
+  OBJECT
+  simulation_context_builder.cpp
+  simulation_context_binding.cpp)
+
+target_compile_definitions(
+  context
+  PRIVATE
+  ABACUS_CAN_BIND_SIMULATION_CONTEXT
+  ABACUS_CAN_READ_SIMULATION_CONTEXT)
+
+if(ENABLE_COVERAGE)
+  add_coverage(context)
+endif()
+
+if(BUILD_TESTING)
+  add_subdirectory(test)
+endif()

source/source_context/context_types.h

@@ -0,0 +1,321 @@
+#ifndef ABACUS_SOURCE_CONTEXT_CONTEXT_TYPES_H
+#define ABACUS_SOURCE_CONTEXT_CONTEXT_TYPES_H
+
+#include <cstddef>
+#include <ctime>
+#include <iosfwd>
+#include <map>
+#include <memory>
+#include <stdexcept>
+#include <string>
+#include <typeinfo>
+#include <utility>
+#include <vector>
+
+namespace ModuleContext
+{
+
+class InputFieldValue
+{
+  private:
+    struct HolderBase
+    {
+        virtual ~HolderBase() {}
+        virtual const std::type_info& type() const = 0;
+    };
+
+    template <typename T>
+    struct Holder : HolderBase
+    {
+        explicit Holder(const T& source) : value(source) {}
+        const std::type_info& type() const override { return typeid(T); }
+        T value;
+    };
+
+  public:
+    InputFieldValue() {}
+
+    template <typename T>
+    explicit InputFieldValue(const T& value) : holder_(new Holder<T>(value))
+    {
+    }
+
+    bool empty() const { return !holder_; }
+    const std::type_info& type() const { return holder_ ? holder_->type() : typeid(void); }
+
+    template <typename T>
+    const T& get() const
+    {
+        if (!holder_ || holder_->type() != typeid(T))
+        {
+            throw std::bad_cast();
+        }
+        return static_cast<const Holder<T>&>(*holder_).value;
+    }
+
+  private:
+    std::shared_ptr<const HolderBase> holder_;
+};
+
+struct FieldProjection
+{
+    template <typename T>
+    void project(const std::string& legacy_name, const T& value)
+    {
+        mapped_values[legacy_name] = InputFieldValue(value);
+    }
+
+    template <typename T>
+    const T& value(const std::string& legacy_name) const
+    {
+        const std::map<std::string, InputFieldValue>::const_iterator it = mapped_values.find(legacy_name);
+        if (it == mapped_values.end())
+        {
+            throw std::out_of_range("unknown projected INPUT field: " + legacy_name);
+        }
+        return it->second.get<T>();
+    }
+
+    std::size_t mapped_field_count() const { return mapped_values.size(); }
+
+    std::map<std::string, InputFieldValue> mapped_values;
+};
+
+struct InputConfigDomain : FieldProjection
+{
+};
+
+struct RunControl : InputConfigDomain
+{
+    std::time_t start_time = 0;
+    std::string calculation;
+    std::string esolver_type;
+    std::string output_level;
+    bool cal_force = false;
+    bool cal_stress = false;
+};
+
+struct FileSystemLayout
+{
+    std::string input_card;
+    std::string structure_file;
+    std::string output_directory;
+    std::string readin_directory;
+    std::string structure_directory;
+    std::string matrix_directory;
+    std::string wavefunction_directory;
+    std::string mlkedf_descriptor_directory;
+    std::string deepks_label_directory;
+    std::string log_file;
+};
+
+struct ParallelTopology
+{
+    int world_size = 1;
+    int world_rank = 0;
+    int kpoint_pool_count = 1;
+    int pool_index = 0;
+    int processes_in_pool = 1;
+    int rank_in_pool = 0;
+    int band_group_index = 0;
+    int processes_in_band_group = 1;
+    int rank_in_band_group = 0;
+    int diagonalization_rank = 0;
+    int diagonalization_size = 1;
+    int diagonalization_color = 0;
+    int grid_rank = 0;
+    int grid_size = 1;
+    int threads_per_process = 1;
+};
+
+struct LogStreams
+{
+    std::ostream* running = nullptr;
+    std::ostream* warning = nullptr;
+    std::ostream* information = nullptr;
+    std::ostream* device = nullptr;
+};
+
+struct BasisInfo
+{
+    int nlocal = 0;
+    int npol = 1;
+    bool gamma_only_pw = false;
+    bool gamma_only_local = false;
+};
+
+struct GridInfo
+{
+    int charge_nx = 0;
+    int charge_ny = 0;
+    int charge_nz = 0;
+    bool double_grid = false;
+    double radial_dq = 0.0;
+    int radial_nqx = 0;
+    int radial_nqxq = 0;
+};
+
+struct ElectronicRuntimeInfo
+{
+    bool two_fermi = false;
+    bool use_uspp = false;
+    bool dos_minimum_is_explicit = false;
+    bool dos_maximum_is_explicit = false;
+    int local_band_count = 0;
+    bool ks_run = false;
+    bool all_ks_run = true;
+    bool has_double_data = true;
+    bool has_float_data = false;
+};
+
+struct FeatureRuntimeInfo
+{
+    bool deepks_setorb = false;
+    bool search_periodic_boundaries = true;
+    int lcao_kpoint_pool_count = 1;
+};
+
+struct SpinConfig : InputConfigDomain
+{
+    int nspin = 1;
+    bool spin_orbit = false;
+    bool noncollinear = false;
+    bool domag = false;
+    bool domag_z = false;
+};
+
+struct SolverConfig : InputConfigDomain
+{
+    std::string ks_solver;
+    std::string basis_type;
+};
+
+struct MatrixOutputRequest
+{
+    bool enabled = false;
+    int precision = 8;
+    int mode = 0;
+};
+
+struct MatrixOutputConfig : InputConfigDomain
+{
+    MatrixOutputRequest hs_k;
+    MatrixOutputRequest hs_r;
+    MatrixOutputRequest kinetic_k;
+    MatrixOutputRequest kinetic_r;
+    MatrixOutputRequest position_r;
+    MatrixOutputRequest dh;
+    MatrixOutputRequest ds;
+    MatrixOutputRequest h_t;
+    MatrixOutputRequest h_vnl;
+    MatrixOutputRequest h_vl;
+    MatrixOutputRequest h_vh;
+    MatrixOutputRequest h_vxc;
+    MatrixOutputRequest h_exx;
+    MatrixOutputRequest dh_t;
+    MatrixOutputRequest dh_vnl;
+    MatrixOutputRequest dh_vl;
+    MatrixOutputRequest dh_vh;
+    MatrixOutputRequest dh_vxc;
+    MatrixOutputRequest dh_exx;
+    MatrixOutputRequest vxc_r;
+    bool vxc_k = false;
+    bool band_energy_terms = false;
+    bool append = true;
+    int digits = 8;
+};
+
+struct GeneralOutputConfig : InputConfigDomain
+{
+    int electronic_frequency = 0;
+    int ionic_frequency = 0;
+    int tddft_frequency = 0;
+    bool all_logs = false;
+    bool molecular_dynamics_control = false;
+};
+
+struct DftUConfig : InputConfigDomain
+{
+    bool enabled = false;
+    bool dmft_enabled = false;
+    double ramping_ry = -10.0 / 13.6;
+    std::vector<double> hubbard_u_ry;
+};
+
+struct ExactExchangeConfig : InputConfigDomain
+{
+    bool separate_loop = true;
+    int hybrid_step = 0;
+    double mixing_beta = 1.0;
+    bool symmetry_realspace = true;
+};
+
+struct ExactExchangeState : FieldProjection
+{
+    bool enabled = false;
+    bool real_number = false;
+    double hybrid_alpha = 0.0;
+    double hse_omega = 0.0;
+};
+
+struct RestartState
+{
+    bool save_charge = false;
+    bool save_hamiltonian = false;
+    bool load_charge = false;
+    bool load_charge_finished = false;
+    bool load_hamiltonian = false;
+    bool load_hamiltonian_finished = false;
+    bool restart_exact_exchange = false;
+    std::string folder;
+};
+
+class ExactExchangeStateService
+{
+  public:
+    virtual ~ExactExchangeStateService() {}
+    virtual ExactExchangeState snapshot() const = 0;
+};
+
+class RestartService
+{
+  public:
+    virtual ~RestartService() {}
+    virtual RestartState snapshot() const = 0;
+    virtual void update(const RestartState& state) = 0;
+};
+
+// The legacy parser remains the only source of defaults and validation. The
+// complete one-to-one field projection is retained in these domain containers;
+// stable named members are added only when a migrated consumer needs them.
+struct CellConfig : InputConfigDomain {};
+struct FileInputConfig : InputConfigDomain {};
+struct ParallelConfig : InputConfigDomain {};
+struct DeviceConfig : InputConfigDomain {};
+struct ElectronicStructureConfig : InputConfigDomain {};
+struct ScfMixingConfig : InputConfigDomain {};
+struct LcaoConfig : InputConfigDomain {};
+struct RelaxationConfig : InputConfigDomain {};
+struct MolecularDynamicsConfig : InputConfigDomain {};
+struct OfdftConfig : InputConfigDomain {};
+struct StochasticDftConfig : InputConfigDomain {};
+struct DeepksConfig : InputConfigDomain {};
+struct RealTimeTddftConfig : InputConfigDomain {};
+struct LinearResponseTddftConfig : InputConfigDomain {};
+struct ChargeWavefunctionOutputConfig : InputConfigDomain {};
+struct RestartOutputConfig : InputConfigDomain {};
+struct PostprocessConfig : InputConfigDomain {};
+struct ModelConfig : InputConfigDomain {};
+struct VdwConfig : InputConfigDomain {};
+struct SpinConstraintConfig : InputConfigDomain {};
+struct QuasiAtomicOrbitalConfig : InputConfigDomain {};
+struct PexsiConfig : InputConfigDomain {};
+struct TestConfig : InputConfigDomain {};
+struct RdmftConfig : InputConfigDomain {};
+struct ExternalXcConfig : InputConfigDomain {};
+struct TimeDependentOfdftConfig : InputConfigDomain {};
+struct UncommonHardwareConfig : InputConfigDomain {};
+
+} // namespace ModuleContext
+
+#endif