Merge 1f21636 into b549587

spirit-code · Jan 21, 2021 · 6a41088 · 6a41088
2 parents b549587 + 1f21636
commit 6a41088
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Showing 38 changed files with 5,129 additions and 4,744 deletions.
diff --git a/core/CMake/Spirit_Version.hpp.in b/core/CMake/Spirit_Version.hpp.in
@@ -1,33 +1,35 @@
 #pragma once
-#ifndef UTILITY_VERSION_H
-#define UTILITY_VERSION_H
+#ifndef SPIRIT_UTILITY_VERSION_HPP
+#define SPIRIT_UTILITY_VERSION_HPP
 
 #include <string>
 
 namespace Utility
 {
-    const int version_major = ${META_VERSION_MAJOR};
-    const int version_minor = ${META_VERSION_MINOR};
-    const int version_patch = ${META_VERSION_PATCH};
 
-    const std::string version          = "${META_VERSION}";
-    const std::string version_revision = "${META_VERSION_REVISION}";
-    const std::string version_full     = "${META_VERSION} (${META_VERSION_REVISION})";
+const int version_major = ${META_VERSION_MAJOR};
+const int version_minor = ${META_VERSION_MINOR};
+const int version_patch = ${META_VERSION_PATCH};
 
-    const std::string compiler         = "${META_COMPILER}";
-    const std::string compiler_version = "${META_COMPILER_VERSION}";
-    const std::string compiler_full    = "${META_COMPILER_FULL}";
+const std::string version          = "${META_VERSION}";
+const std::string version_revision = "${META_VERSION_REVISION}";
+const std::string version_full     = "${META_VERSION} (${META_VERSION_REVISION})";
 
-    const std::string scalartype = "${SPIRIT_SCALAR_TYPE}";
+const std::string compiler         = "${META_COMPILER}";
+const std::string compiler_version = "${META_COMPILER_VERSION}";
+const std::string compiler_full    = "${META_COMPILER_FULL}";
 
-    const std::string pinning = "${SPIRIT_ENABLE_PINNING}";
-    const std::string defects = "${SPIRIT_ENABLE_DEFECTS}";
+const std::string scalartype = "${SPIRIT_SCALAR_TYPE}";
 
-    const std::string cuda    = "${SPIRIT_USE_CUDA}";
-    const std::string openmp  = "${SPIRIT_USE_OPENMP}";
-    const std::string threads = "${SPIRIT_USE_THREADS}";
+const std::string pinning = "${SPIRIT_ENABLE_PINNING}";
+const std::string defects = "${SPIRIT_ENABLE_DEFECTS}";
 
-    const std::string fftw = "${SPIRIT_USE_FFTW}";
-}
+const std::string cuda    = "${SPIRIT_USE_CUDA}";
+const std::string openmp  = "${SPIRIT_USE_OPENMP}";
+const std::string threads = "${SPIRIT_USE_THREADS}";
+
+const std::string fftw = "${SPIRIT_USE_FFTW}";
+
+} // namespace Utility
 
 #endif
diff --git a/core/include/data/Geometry.hpp b/core/include/data/Geometry.hpp
@@ -12,17 +12,17 @@ namespace Data
 {
 
 // TODO: replace that type with Eigen!
-typedef struct
+struct vector3_t
 {
     double x, y, z;
-} vector3_t;
-typedef struct
+};
+struct vector2_t
 {
     double x, y;
-} vector2_t;
+};
 
-typedef std::array<int, 4> tetrahedron_t;
-typedef std::array<int, 3> triangle_t;
+using tetrahedron_t = std::array<int, 4>;
+using triangle_t    = std::array<int, 3>;
 
 enum class BravaisLatticeType
 {

diff --git a/core/include/data/Parameters_Method.hpp b/core/include/data/Parameters_Method.hpp
@@ -40,5 +40,6 @@ struct Parameters_Method
     IO::VF_FileFormat output_vf_filetype = IO::VF_FileFormat::OVF_TEXT;
 };
 
-}
+} // namespace Data
+
 #endif
diff --git a/core/include/data/Parameters_Method_EMA.hpp b/core/include/data/Parameters_Method_EMA.hpp
@@ -1,30 +1,33 @@
 #pragma once
-#ifndef DATA_PARAMETERS_METHOD_EMA_H
-#define DATA_PARAMETERS_METHOD_EMA_H
+#ifndef SPIRIT_DATA_PARAMETERS_METHOD_EMA_HPP
+#define SPIRIT_DATA_PARAMETERS_METHOD_EMA_HPP
 
 #include <data/Parameters_Method.hpp>
 
 namespace Data
 {
-    // EMA_Parameters contains all EMA information about the spin system
-    struct Parameters_Method_EMA : public Parameters_Method
-    {
-        int n_modes = 10;
-        int n_mode_follow = 0;
-        scalar frequency = 0.02;
-        scalar amplitude = 1;
-        bool snapshot = false;
 
-        // ----------------- Output --------------
-        // Energy output settings
-        bool output_energy_step = false;
-        bool output_energy_archive = false;
-        bool output_energy_spin_resolved = false;
-        bool output_energy_divide_by_nspins = true;
+// EMA_Parameters contains all EMA information about the spin system
+struct Parameters_Method_EMA : Parameters_Method
+{
+    int n_modes       = 10;
+    int n_mode_follow = 0;
+    scalar frequency  = 0.02;
+    scalar amplitude  = 1;
+    bool snapshot     = false;
+
+    // ----------------- Output --------------
+    // Energy output settings
+    bool output_energy_step             = false;
+    bool output_energy_archive          = false;
+    bool output_energy_spin_resolved    = false;
+    bool output_energy_divide_by_nspins = true;
+
+    // Spin configurations output settings
+    bool output_configuration_step    = false;
+    bool output_configuration_archive = false;
+};
+
+} // namespace Data
 
-        // Spin configurations output settings
-        bool output_configuration_step = false;
-        bool output_configuration_archive = false;
-    };
-}
 #endif
diff --git a/core/include/data/Parameters_Method_GNEB.hpp b/core/include/data/Parameters_Method_GNEB.hpp
@@ -1,43 +1,46 @@
 #pragma once
-#ifndef DATA_PARAMETERS_METHOD_GNEB_H
-#define DATA_PARAMETERS_METHOD_GNEB_H
+#ifndef SPIRIT_DATA_PARAMETERS_METHOD_GNEB_HPP
+#define SPIRIT_DATA_PARAMETERS_METHOD_GNEB_HPP
 
 #include <data/Parameters_Method_Solver.hpp>
 
-#include <vector>
 #include <random>
+#include <vector>
 
 namespace Data
 {
-    // LLG_Parameters contains all LLG information about the spin system
-    struct Parameters_Method_GNEB : public Parameters_Method_Solver
-    {
-        // Strength of springs between images
-        scalar spring_constant = 1;
-
-        // The ratio of energy to reaction coordinate in the spring force
-        //      0 is Rx only, 1 is E only
-        scalar spring_force_ratio = 0;
-
-        // With which minimum norm per spin the path shortening force should be applied
-        scalar path_shortening_constant = 0;
-
-        // Number of Energy interpolations between Images
-        int n_E_interpolations = 10;
-
-        // Temperature [K]
-        scalar temperature = 0;
-        // Seed for RNG
-        int rng_seed = 2006;
-        // Mersenne twister PRNG
-        std::mt19937 prng = std::mt19937(rng_seed);
-
-        // ----------------- Output --------------
-        bool output_energies_step = false;
-        bool output_energies_divide_by_nspins = true;
-        bool output_energies_add_readability_lines = false;
-        bool output_energies_interpolated = false;
-        bool output_chain_step = false;
-    };
-}
+
+// LLG_Parameters contains all LLG information about the spin system
+struct Parameters_Method_GNEB : Parameters_Method_Solver
+{
+    // Strength of springs between images
+    scalar spring_constant = 1;
+
+    // The ratio of energy to reaction coordinate in the spring force
+    //      0 is Rx only, 1 is E only
+    scalar spring_force_ratio = 0;
+
+    // With which minimum norm per spin the path shortening force should be applied
+    scalar path_shortening_constant = 0;
+
+    // Number of Energy interpolations between Images
+    int n_E_interpolations = 10;
+
+    // Temperature [K]
+    scalar temperature = 0;
+    // Seed for RNG
+    int rng_seed = 2006;
+    // Mersenne twister PRNG
+    std::mt19937 prng = std::mt19937( rng_seed );
+
+    // ----------------- Output --------------
+    bool output_energies_step                  = false;
+    bool output_energies_divide_by_nspins      = true;
+    bool output_energies_add_readability_lines = false;
+    bool output_energies_interpolated          = false;
+    bool output_chain_step                     = false;
+};
+
+} // namespace Data
+
 #endif
diff --git a/core/include/data/Parameters_Method_LLG.hpp b/core/include/data/Parameters_Method_LLG.hpp
@@ -1,54 +1,57 @@
 #pragma once
-#ifndef DATA_PARAMETERS_METHOD_LLG_H
-#define DATA_PARAMETERS_METHOD_LLG_H
+#ifndef SPIRIT_DATA_PARAMETERS_METHOD_LLG_HPP
+#define SPIRIT_DATA_PARAMETERS_METHOD_LLG_HPP
 
-#include <engine/Vectormath_Defines.hpp>
 #include <data/Parameters_Method_Solver.hpp>
+#include <engine/Vectormath_Defines.hpp>
 
-#include <vector>
 #include <random>
+#include <vector>
 
 namespace Data
 {
-    // LLG_Parameters contains all LLG information about the spin system
-    struct Parameters_Method_LLG : public Parameters_Method_Solver
-    {
-        // Damping
-        scalar damping = 0.3;
-        scalar beta = 0;
-
-        // Seed for RNG
-        int rng_seed = 2006;
-        // Mersenne twister PRNG
-        std::mt19937 prng = std::mt19937(rng_seed);
-
-        // Temperature [K]
-        scalar temperature = 0;
-        // Temperature gradient [K]
-        Vector3 temperature_gradient_direction = Vector3{1, 0, 0};
-        scalar temperature_gradient_inclination = 0;
-
-        // - true:  use gradient approximation for STT
-        // - false: use pinned monolayer approximation with current in z-direction
-        bool stt_use_gradient = true;
-        // Spin transfer torque parameter (prop to injected current density)
-        scalar stt_magnitude = 0;
-        // Spin current polarisation normal vector
-        Vector3 stt_polarisation_normal = Vector3{1, 0, 0};
-
-        // Do direct minimization instead of dynamics
-        bool direct_minimization = false;
-
-        // ----------------- Output --------------
-        // Energy output settings
-        bool output_energy_step = false;
-        bool output_energy_archive = false;
-        bool output_energy_spin_resolved = false;
-        bool output_energy_divide_by_nspins = true;
-        bool output_energy_add_readability_lines = false;
-        // Spin configurations output settings
-        bool output_configuration_step = false;
-        bool output_configuration_archive = false;
-    };
-}
+
+// LLG_Parameters contains all LLG information about the spin system
+struct Parameters_Method_LLG : Parameters_Method_Solver
+{
+    // Damping
+    scalar damping = 0.3;
+    scalar beta    = 0;
+
+    // Seed for RNG
+    int rng_seed = 2006;
+    // Mersenne twister PRNG
+    std::mt19937 prng = std::mt19937( rng_seed );
+
+    // Temperature [K]
+    scalar temperature = 0;
+    // Temperature gradient [K]
+    Vector3 temperature_gradient_direction  = Vector3{ 1, 0, 0 };
+    scalar temperature_gradient_inclination = 0;
+
+    // - true:  use gradient approximation for STT
+    // - false: use pinned monolayer approximation with current in z-direction
+    bool stt_use_gradient = true;
+    // Spin transfer torque parameter (prop to injected current density)
+    scalar stt_magnitude = 0;
+    // Spin current polarisation normal vector
+    Vector3 stt_polarisation_normal = Vector3{ 1, 0, 0 };
+
+    // Do direct minimization instead of dynamics
+    bool direct_minimization = false;
+
+    // ----------------- Output --------------
+    // Energy output settings
+    bool output_energy_step                  = false;
+    bool output_energy_archive               = false;
+    bool output_energy_spin_resolved         = false;
+    bool output_energy_divide_by_nspins      = true;
+    bool output_energy_add_readability_lines = false;
+    // Spin configurations output settings
+    bool output_configuration_step    = false;
+    bool output_configuration_archive = false;
+};
+
+} // namespace Data
+
 #endif