Merge pull request #138 from liuliping0315/devel

Fix the bug in PWmat-MOVEMENT converter

Author: amcadmus

dpdata/pwmat/movement.py

@@ -107,7 +107,7 @@ def analyze_block(lines, ntot, nelm) :
             sc_index = int(ii.split('SCF =')[1])
             if sc_index >= nelm:
                 is_converge = False
-            energy = float(ii.split('Etot,Ep,Ek (eV)')[1].split()[1])
+            energy = float(ii.split('Etot,Ep,Ek (eV)')[1].split()[2]) # use Ep, not Etot=Ep+Ek
         elif '----------' in ii:
             assert((force is not None) and len(coord) > 0 and len(cell) > 0)
             # all_coords.append(coord)
@@ -170,7 +170,7 @@ def analyze_block(lines, ntot, nelm) :
                         min = jj
                         lines[min], lines[kk] = lines[kk],lines[min]
             for gg in range(idx+1,idx+1+ntot):
-                info = [float(ss) for ss in lines[gg].split()]
+                info = [-float(ss) for ss in lines[gg].split()] # forces in MOVEMENT file are dE/dR, lacking a minus sign
                 force.append(info[1:4])
 #        elif 'Atomic-Energy' in ii:
 #            for jj in range(idx+1, idx+1+ntot) :

tests/pwmat/ref_force

@@ -1,5 +1,5 @@
-   0.046108800185045        -0.541030624050995        -0.582488361151274
-   -0.557355742114270        -0.117761039586375        -0.114745145937041
-   0.336673769321572         0.649100915564952         0.057748752039102
-   -0.123335960183960         0.122383035499940        -0.332495374793973
-   0.301171890086218        -0.108713996525315         0.974385263713461
+   -0.046108800185045        0.541030624050995        0.582488361151274
+   0.557355742114270        0.117761039586375        0.114745145937041
+   -0.336673769321572       -0.649100915564952         -0.057748752039102
+   0.123335960183960         -0.122383035499940        0.332495374793973
+   -0.301171890086218        0.108713996525315         -0.974385263713461

tests/test_pwmat_movement.py

@@ -48,7 +48,7 @@ def test_force(self) :
         fp.close()
 
     def test_energy(self) :
-        ref_energy = -0.2193369388E+03
+        ref_energy = -0.2196929065E+03
         self.assertEqual(self.system.data['energies'][0], ref_energy)