Merge pull request #557 from patrick432/energy-per-spins-repair

repair Image_Write_Energy_per_Spin and include it into the python int…
spirit-code · Mar 25, 2020 · 8f89c90 · 8f89c90
2 parents ac3b318 + 12fb122
commit 8f89c90
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Showing 3 changed files with 31 additions and 6 deletions.
diff --git a/core/python/spirit/io.py b/core/python/spirit/io.py
@@ -202,4 +202,24 @@ def eigenmodes_write(p_state, filename, fileformat=FILEFORMAT_OVF_TEXT, comment=
     """Write the eigenmodes of a spin system to file, if they have been already calculated."""
     _Eigenmodes_Write(ctypes.c_void_p(p_state), ctypes.c_char_p(filename.encode('utf-8')),
                       ctypes.c_int(fileformat), ctypes.c_char_p(comment.encode('utf-8')),
-                      ctypes.c_int(idx_image), ctypes.c_int(idx_chain))
+                      ctypes.c_int(idx_image), ctypes.c_int(idx_chain))
+
+
+_Image_Write_Energy_per_Spin             = _spirit.IO_Image_Write_Energy_per_Spin
+_Image_Write_Energy_per_Spin.argtypes    = [ctypes.c_void_p, ctypes.c_char_p, ctypes.c_int,
+                                 ctypes.c_int, ctypes.c_int]
+_Eigenmodes_Write.restype     = None
+def Image_Write_Energy_per_Spin(p_state, filename, fileformat=FILEFORMAT_OVF_TEXT, idx_image=-1, idx_chain=-1):
+    """Write the energies per spin to a file.
+
+    Arguments:
+
+    - `p_state`: state pointer
+    - `filename`: the name of the file to append to
+
+    Keyword arguments
+
+    - `fileformat`: the format in which to write the data (default: OVF text)
+    """
+    _Image_Write_Energy_per_Spin(ctypes.c_void_p(p_state), ctypes.c_char_p(filename.encode('utf-8')),
+                                 ctypes.c_int(fileformat), ctypes.c_int(idx_image), ctypes.c_int(idx_chain))
diff --git a/core/src/Spirit/IO.cpp b/core/src/Spirit/IO.cpp
@@ -852,7 +852,8 @@ try
     std::vector<std::pair<std::string, scalarfield>> contributions_spins(0);
     system.UpdateEnergy();
     system.hamiltonian->Energy_Contributions_per_Spin(spins, contributions_spins);
-    int datasize = (1+contributions_spins.size())*system.nos;
+    int dataperspin = 1+contributions_spins.size();
+    int datasize = dataperspin*system.nos;
     scalarfield data(datasize, 0);
     for( int ispin=0; ispin<system.nos; ++ispin )
     {
@@ -861,10 +862,10 @@ try
         for( auto& contribution : contributions_spins )
         {
             E_spin += contribution.second[ispin];
-            data[ispin+j] = contribution.second[ispin];
+            data[ispin*dataperspin+j] = contribution.second[ispin];
             ++j;
         }
-        data[ispin] = E_spin;
+        data[ispin*dataperspin] = E_spin;
     }
 
     try
@@ -1220,4 +1221,4 @@ try
 catch( ... )
 {
     spirit_handle_exception_api(idx_image, idx_chain);
-}
+}
diff --git a/core/src/engine/Hamiltonian_Heisenberg.cu b/core/src/engine/Hamiltonian_Heisenberg.cu
@@ -215,6 +215,10 @@ namespace Engine
 
     void Hamiltonian_Heisenberg::Energy_Contributions_per_Spin(const vectorfield & spins, std::vector<std::pair<std::string, scalarfield>> & contributions)
     {
+        if( contributions.size() != this->energy_contributions_per_spin.size() )
+        {
+            contributions = this->energy_contributions_per_spin;
+        }
         int nos = spins.size();
         for (auto& pair : contributions)
         {
@@ -1282,4 +1286,4 @@ namespace Engine
     const std::string& Hamiltonian_Heisenberg::Name() { return name; }
 }
 
-#endif
+#endif