Develop

developers.txt

@@ -0,0 +1,18 @@
+Main Developers
+-----------------------------------------------
+Lead: Richard F L Evans, University of York
+Sarah Jenkins, Canva UK
+Andrea Meo, University of Bari, Italy
+Matthew Ellis, University of Sheffield, UK
+Mara Strungaru, University of Manchester, UK
+Sergiu Ruta, Sheffield Hallam University, UK
+
+Contributors
+-----------------------------------------------
+Daniel Meilak, Andrew Naden, Jack Collings,
+Oscar Arbelaez, Sam Morris, Rory Pond,
+Weijia Fan, Milton Persson, Junlin Wang,
+Wu Hong-Ye, Razvan Ababei, Sam Westmoreland,
+Jackson Ross, Phanwadee Chureemart,
+Pawel Sobieszczyk, Joseph Barker, Thomas Ostler,
+Andreas Biternas, Roy W Chantrell

hdr/anisotropy.hpp

@@ -3,9 +3,10 @@
 //   This file is part of the VAMPIRE open source package under the
 //   Free BSD licence (see licence file for details).
 //
-//   (c) Sam Westmoreland 2016. All rights reserved.
+//   (c) Jack Collings and Sam Westmoreland 2016. All rights reserved.
 //
 //   Email: sw766@york.ac.uk
+//          jbc525@york.ac.uk
 //
 //------------------------------------------------------------------------------
 //
@@ -26,6 +27,15 @@
 //--------------------------------------------------------------------------------
 namespace anisotropy
 {
+   //-----------------------------------------------------------------------------
+   // Function to check orthogonality, set orthonormality and generate last
+   // last anisotropy vector
+   //-----------------------------------------------------------------------------
+   void set_anisotropy_vectors(  std::vector<double>& v1,
+                                 std::vector<double>& v2,
+                                 std::vector<double>& v3,
+                                 int mat);
+
    //-----------------------------------------------------------------------------
    // function to initialize anisotropy module
    //-----------------------------------------------------------------------------
@@ -57,11 +67,37 @@ namespace anisotropy
    //-----------------------------------------------------------------------------
    double get_anisotropy_constant(const int material);
    double get_ku2(const int material);
+   double get_k2r1(const int material);
+   double get_k2r1_odd(const int material);
+   double get_k2r2(const int material);
+   double get_k2r2_odd(const int material);
    double get_ku4(const int material);
+   double get_k4r1(const int material);
+   double get_k4r1_odd(const int material);
+   double get_k4r2(const int material);
+   double get_k4r2_odd(const int material);
+   double get_k4r3(const int material);
+   double get_k4r3_odd(const int material);
+   double get_k4r4(const int material);
+   double get_k4r4_odd(const int material);
    double get_ku6(const int material);
+   double get_k6r1(const int material);
+   double get_k6r1_odd(const int material);
+   double get_k6r2(const int material);
+   double get_k6r2_odd(const int material);
+   double get_k6r3(const int material);
+   double get_k6r3_odd(const int material);
+   double get_k6r4(const int material);
+   double get_k6r4_odd(const int material);
+   double get_k6r5_odd(const int material);
+   double get_k6r5(const int material);
+   double get_k6r6(const int material);
+   double get_k6r6_odd(const int material);
    double get_kc4(const int material);
    double get_kc6(const int material);
    std::vector<double> get_ku_vector(const int material);
+   std::vector<double> get_kr_vector(const int material);
+   std::vector<double> get_kl_vector(const int material);
 
    //-----------------------------------------------------------------------------
    // function to identify surface atoms
@@ -78,6 +114,11 @@ namespace anisotropy
    //---------------------------------------------------------------------------
    bool match_material_parameter(std::string const word, std::string const value, std::string const unit, int const line, int const super_index, const int sub_index, const int max_materials);
 
+   std::vector<double> get_neel_tensor();
+
+   bool is_neel_enabled();
+
+   bool is_rotational_enabled();
 } // end of anisotropy namespace
 
 #endif //ANISOTROPY_H_

hdr/atoms.hpp

@@ -27,9 +27,14 @@
 
 #include <string>
 #include <vector>
+#include <cstdint>
 
 #include "exchange.hpp"
 
+// Load standard forms of fixed-width types (needed for some compilers)
+using std::uint64_t;
+using std::int64_t;
+
 // unit vector type
 class uvec_t{
    public:
@@ -94,13 +99,17 @@ namespace atoms
 	extern std::vector <double> y_spin_array;
 	extern std::vector <double> z_spin_array;
    extern std::vector <double> m_spin_array; /// Array of atomic spin moments
+   extern std::vector <double> mass_spin_array; /// Array of mass of atoms
 
 	extern std::vector <double> x_total_spin_field_array;		/// Total spin dependent fields
 	extern std::vector <double> y_total_spin_field_array;		/// Total spin dependent fields
 	extern std::vector <double> z_total_spin_field_array;		/// Total spin dependent fields
 	extern std::vector <double> x_total_external_field_array;	/// Total external fields
 	extern std::vector <double> y_total_external_field_array;	/// Total external fields
 	extern std::vector <double> z_total_external_field_array;	/// Total external fields
+	extern std::vector <double> x_thermal_field_array;	/// Total external fields
+	extern std::vector <double> y_thermal_field_array;	/// Total external fields
+	extern std::vector <double> z_thermal_field_array;	/// Total external fields
 
 	extern std::vector <zval_t> i_exchange_list;
 	extern std::vector <zvec_t> v_exchange_list;
@@ -111,6 +120,14 @@ namespace atoms
 
    extern std::vector <uvec_t> neighbour_eij_array; // unrolled list of eij unit vectors between neighbouring atoms
 
+	extern std::vector <double> x_total_spin_forces_array;		/// Total spin dependent fields
+	extern std::vector <double> y_total_spin_forces_array;		/// Total spin dependent fields
+	extern std::vector <double> z_total_spin_forces_array;		/// Total spin dependent fields
+
+	extern std::vector <double> x_velo_array;		/// Total spin dependent fields
+	extern std::vector <double> y_velo_array;		/// Total spin dependent fields
+	extern std::vector <double> z_velo_array;		/// Total spin dependent fields
+
 }
 
 

hdr/category.hpp

@@ -39,7 +39,7 @@ namespace cat{
 		double my;
 		double mz;
 
-		// energy and toque variables
+		// energy and torque variables
 		double torque;
 		double mean_torque;
 		double energy;
@@ -48,6 +48,12 @@ namespace cat{
 		double theta;
 		double phi;
 
+		// spin temperature variables
+		double spin_temp;
+		double mean_spin_temp;
+		double SxH2;
+		double SH;
+
 		// member functions
 		category_t(); /// constructor
 

hdr/cells.hpp

@@ -31,6 +31,7 @@ namespace cells{
    extern double macro_cell_size_x; /// lateral size of local macro-cells (A)
    extern double macro_cell_size_y; /// lateral size of local macro-cells (A)
    extern double macro_cell_size_z; /// lateral size of local macro-cells (A)
+   extern double atomic_volume; // volume of each magnetic moment for atomistic dipole self term
 
    extern std::vector <int> local_cell_array;
    extern std::vector <int> num_atoms_in_cell; /// number of atoms in each cell

hdr/constants.hpp

@@ -20,6 +20,7 @@ namespace constants{
 
    extern const double muB; // Bohr Magneton (Joules / Tesla)
    extern const double kB;  // Boltzmann constant (Joules / Kelvin)
+   extern const double kB_eV; //Boltzmann constant in eV
 
 } // end of exchange namespace
 

hdr/create_atoms_class.hpp

@@ -13,6 +13,12 @@
 #ifndef CREATE_ATOMS_CLASS_H_
 #define CREATE_ATOMS_CLASS_H_
 
+#include <cstdint>
+
+// Load standard forms of fixed-width types (needed for some compilers)
+using std::uint64_t;
+using std::int64_t;
+
 //namespace create{
 namespace cs{
 

hdr/demag.hpp

@@ -34,6 +34,10 @@
 #include <vector>
 #include <cstdint>
 
+// Load standard forms of fixed-width types (needed for some compilers)
+using std::uint64_t;
+using std::int64_t;
+
 namespace demag{
 
    extern bool fast;

hdr/dipole.hpp

@@ -14,6 +14,11 @@
 // C++ standard library headers
 #include <string>
 #include <vector>
+#include <cstdint>
+
+// Load standard forms of fixed-width types (needed for some compilers)
+using std::uint64_t;
+using std::int64_t;
 
 // Vampire headers
 #include "dipole.hpp"
@@ -55,6 +60,10 @@ namespace dipole{
    extern double atomistic_cutoff;
    extern bool atomsitic_tensor_enabled;
 
+   extern int cells_num_cells; // number of macrocells
+   extern int cells_num_local_cells; // number of local macrocells
+   extern std::vector < double > cells_volume_array; // volume of each macrocell
+
    //-----------------------------------------------------------------------------
    // Function to unroll cells dipolar field into atomic field
    //-----------------------------------------------------------------------------
@@ -70,6 +79,11 @@ namespace dipole{
    //------------------------------------------------------------------------------
    double spin_magnetostatic_energy(const int atom, const double sx, const double sy, const double sz);
 
+   //--------------------------------------------------------
+   // Function to output calculated dipole cell fields to file
+   //--------------------------------------------------------
+   void output_dipole_fields();
+
    //--------------------------------------------------------
    // Function to send cells field to be output in cfg file
    //--------------------------------------------------------

hdr/exchange.hpp

@@ -72,6 +72,7 @@ class zten_t{
 namespace exchange{
 
    extern bool biquadratic; // flag to enable biquadratic exchange calculation
+   extern bool four_spin; // flag to enable four spin exchange calculation
 
    //-----------------------------------------------------------------------------
    // Function to initialise exchange module
@@ -95,6 +96,7 @@ namespace exchange{
    //---------------------------------------------------------------------------
    double single_spin_energy(const int atom, const double sx, const double sy, const double sz);
    double single_spin_biquadratic_energy(const int atom, const double sx, const double sy, const double sz);
+   double single_spin_four_spin_energy(const int atom, const double sx, const double sy, const double sz);
 
    //-----------------------------------------------------------------------------
    // Function to calculate exchange fields for spins between start and end index

hdr/lsf.hpp

@@ -0,0 +1,50 @@
+//------------------------------------------------------------------------------
+//
+//   This file is part of the VAMPIRE open source package under the
+//   Free BSD licence (see licence file for details).
+//
+//   (c) David R Papp 2024. All rights reserved.
+//
+//------------------------------------------------------------------------------
+//
+
+#ifndef LSF_H_
+#define LSF_H_
+
+/// Header file for LLG namespace
+namespace LSF_arrays{
+
+//==========================================================
+// Namespace to store persistant LSF integration arrays
+//==========================================================
+
+	extern std::vector<double> x_lsf_array;
+	extern std::vector<double> y_lsf_array;
+	extern std::vector<double> z_lsf_array;
+
+	extern std::vector<double> x_euler_array;
+	extern std::vector<double> y_euler_array;
+	extern std::vector<double> z_euler_array;
+
+	extern std::vector<double> x_heun_array;
+	extern std::vector<double> y_heun_array;
+	extern std::vector<double> z_heun_array;
+
+	extern std::vector<double> x_spin_storage_array;
+	extern std::vector<double> y_spin_storage_array;
+	extern std::vector<double> z_spin_storage_array;
+
+	extern std::vector<double> x_initial_spin_array;
+	extern std::vector<double> y_initial_spin_array;
+	extern std::vector<double> z_initial_spin_array;
+
+	extern bool LSF_set;
+
+	extern std::vector<double> mod_S;
+
+	extern std::vector<double> tx;
+	extern std::vector<double> ty;
+	extern std::vector<double> tz;
+
+}
+#endif /*LSF_H_*/

hdr/lsf_mc.hpp

@@ -0,0 +1,23 @@
+//------------------------------------------------------------------------------
+//
+//   This file is part of the VAMPIRE open source package under the
+//   Free BSD licence (see licence file for details).
+//
+//   (c) David R Papp 2024. All rights reserved.
+//
+//------------------------------------------------------------------------------
+//
+
+// Program headers
+#ifndef LSF_MC_H_
+#define LSF_MC_H_
+
+namespace montecarlo{
+
+   // Declare spin vectors
+   extern std::vector<double> mod_S;
+   extern bool mc_set;
+   extern void mcinit();
+
+}
+#endif /*LSF_MC_H_*/

hdr/lsf_rk4.hpp

@@ -0,0 +1,54 @@
+//------------------------------------------------------------------------------
+//
+//   This file is part of the VAMPIRE open source package under the
+//   Free BSD licence (see licence file for details).
+//
+//   (c) David R Papp 2024. All rights reserved.
+//
+//------------------------------------------------------------------------------
+//
+
+#ifndef LSF_RK4_H_
+#define LSF_RK4_H_
+
+// Header file for LSF-RK4 namespace
+namespace LSF_RK4_arrays{
+
+//==========================================================
+// Namespace to store persistant LSF-RK4 integration arrays
+//==========================================================
+
+	extern std::vector<double> x_lsf_array;
+	extern std::vector<double> y_lsf_array;
+	extern std::vector<double> z_lsf_array;
+
+	extern std::vector<double> x_initial_spin_array;
+	extern std::vector<double> y_initial_spin_array;
+	extern std::vector<double> z_initial_spin_array;
+
+	extern std::vector<double> x_k1_array;
+	extern std::vector<double> y_k1_array;
+	extern std::vector<double> z_k1_array;
+
+	extern std::vector<double> x_k2_array;
+	extern std::vector<double> y_k2_array;
+	extern std::vector<double> z_k2_array;
+
+	extern std::vector<double> x_k3_array;
+	extern std::vector<double> y_k3_array;
+	extern std::vector<double> z_k3_array;
+
+	extern std::vector<double> x_k4_array;
+	extern std::vector<double> y_k4_array;
+	extern std::vector<double> z_k4_array;
+
+	extern bool LSF_RK4_set;
+
+	extern std::vector<double> mod_S;
+
+	extern std::vector<double> tx;
+	extern std::vector<double> ty;
+	extern std::vector<double> tz;
+
+}
+#endif /*LSF_RK4_H_*/