Hamil getters

core/python/spirit/hamiltonian.py

@@ -160,9 +160,64 @@ def get_ddi(p_state, idx_image=-1, idx_chain=-1):
             "cutoff_radius" : cutoff_radius.value,
             "pb_zero_padding" : pb_zero_padding.value }
 
+_Get_Anisotropy = _spirit.Hamiltonian_Get_Anisotropy
+_Get_Anisotropy.argtypes = [ctypes.c_void_p,ctypes.POINTER(ctypes.c_float)
+                            , ctypes.POINTER(ctypes.c_float)
+                            , ctypes.c_int, ctypes.c_int]
+_Get_Anisotropy.restype = None
+def get_anisotropy(p_state, idx_image=-1, idx_chain=-1):
+    """Returns the magnitude and an array of `shape(3)` containing the direction of
+    the (homogeneous) magnetocrystalline anisotropy.
+    """
+    magnitude = ctypes.c_float()
+    normal = (3*ctypes.c_float)()
+    _Get_Anisotropy(ctypes.c_void_p(p_state), ctypes.byref(magnitude), normal
+                    ,ctypes.c_int(idx_image), ctypes.c_int(idx_chain))
+    return float(magnitude.value), [n for n in normal]
+
+_Get_Exchange_Shells = _spirit.Hamiltonian_Get_Exchange_Shells
+_Get_Exchange_Shells.argtypes = [ctypes.c_void_p,ctypes.POINTER(ctypes.c_int)
+                            , ctypes.POINTER(ctypes.c_float)
+                            , ctypes.c_int, ctypes.c_int]
+_Get_Exchange_Shells.restype = None
+def get_Exchange_shells(p_state, idx_image=-1, idx_chain=-1):
+    """Returns the magnitude and an array of `n_shells` containing the direction of
+    the Exchange interaction.
+    """
+    NULL = ctypes.POINTER(ctypes.c_float)()
+    #Null = None
+    n_shells = ctypes.c_int()
+    #Only write n_shells and chirality
+    _Get_Exchange_Shells(ctypes.c_void_p(p_state),ctypes.byref(n_shells),NULL
+             ,ctypes.c_int(idx_image), ctypes.c_int(idx_chain))
+    jij = (n_shells.value*ctypes.c_float)()
+    _Get_Exchange_Shells(ctypes.c_void_p(p_state),ctypes.byref(n_shells),jij
+             ,ctypes.c_int(idx_image), ctypes.c_int(idx_chain))
+    return int(n_shells.value), [float(j) for j in jij]
+
+_Get_DMI_Shells = _spirit.Hamiltonian_Get_DMI_Shells
+_Get_DMI_Shells.argtypes = [ctypes.c_void_p,ctypes.POINTER(ctypes.c_int)
+                            , ctypes.POINTER(ctypes.c_float)
+                            , ctypes.POINTER(ctypes.c_int), ctypes.c_int, ctypes.c_int]
+_Get_DMI_Shells.restype = None
+def get_DMI_shells(p_state, idx_image=-1, idx_chain=-1):
+    """Returns the magnitude and an array of `n_shells` containing the direction of
+    the DMI interaction.
+    """
+    NULL = ctypes.POINTER(ctypes.c_float)()
+    #Null = None
+    n_shells = ctypes.c_int()
+    chirality = ctypes.c_int()
+    #Only write n_shells and chirality
+    _Get_DMI_Shells(ctypes.c_void_p(p_state),ctypes.byref(n_shells),NULL
+             ,ctypes.byref(chirality),ctypes.c_int(idx_image), ctypes.c_int(idx_chain))
+    dij = (n_shells.value*ctypes.c_float)()
+    _Get_DMI_Shells(ctypes.c_void_p(p_state),ctypes.byref(n_shells),dij
+             ,ctypes.byref(chirality),ctypes.c_int(idx_image), ctypes.c_int(idx_chain))
+    return int(n_shells.value),[float(d) for d in dij], int(chirality.value)
 _Write_Hessian          = _spirit.Hamiltonian_Write_Hessian
 _Write_Hessian.argtypes = [ctypes.c_void_p, ctypes.c_char_p, ctypes.c_bool, ctypes.c_int, ctypes.c_int]
 _Write_Hessian.restype  = None
 def write_hessian(p_state, filename, triplet_format=True, idx_image=-1, idx_chain=-1):
     """RWrites the embedding Hessian to a file"""
-    _Write_Hessian(ctypes.c_void_p(p_state), ctypes.c_char_p(filename.encode('utf-8')), ctypes.c_bool(triplet_format), ctypes.c_int(idx_image), ctypes.c_int(idx_chain))
+    _Write_Hessian(ctypes.c_void_p(p_state), ctypes.c_char_p(filename.encode('utf-8')), ctypes.c_bool(triplet_format), ctypes.c_int(idx_image), ctypes.c_int(idx_chain))

core/src/Spirit/Hamiltonian.cpp

@@ -442,9 +442,12 @@ try
         *n_shells = ham->exchange_shell_magnitudes.size();
 
         // Note the array needs to be correctly allocated beforehand!
-        for( std::size_t i = 0; i < ham->exchange_shell_magnitudes.size(); ++i )
+        if(jij != nullptr)
         {
-            jij[i] = (float)ham->exchange_shell_magnitudes[i];
+            for( int i = 0; i < ham->exchange_shell_magnitudes.size(); ++i )
+            {
+                jij[i] = (float)ham->exchange_shell_magnitudes[i];
+            }
         }
     }
 }
@@ -523,10 +526,12 @@ try
 
         *n_shells  = ham->dmi_shell_magnitudes.size();
         *chirality = ham->dmi_shell_chirality;
-
-        for( int i = 0; i < *n_shells; ++i )
+        if(dij != nullptr)
         {
-            dij[i] = (float)ham->dmi_shell_magnitudes[i];
+            for( int i = 0; i < *n_shells; ++i )
+            {
+                dij[i] = (float)ham->dmi_shell_magnitudes[i];
+            }
         }
     }
 }