From 669f83d707b9520bda7109d0b32777ae3568956b Mon Sep 17 00:00:00 2001
From: LiuLiping <51574189+liuliping0315@users.noreply.github.com>
Date: Thu, 15 Apr 2021 14:10:58 +0800
Subject: [PATCH 1/2] Fix the bug in PWmat-MOVEMENT converter

---
 dpdata/pwmat/movement.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/dpdata/pwmat/movement.py b/dpdata/pwmat/movement.py
index 34c9d8e02..ef79906a7 100644
--- a/dpdata/pwmat/movement.py
+++ b/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) :

From d9dfce2cd026fd20ecd7dd6d153438b45837dd23 Mon Sep 17 00:00:00 2001
From: liuliping <liuliping0315@outlook.com>
Date: Sat, 17 Apr 2021 14:37:29 +0800
Subject: [PATCH 2/2] correct the test suit of PWMAT-MOVEMENT

---
 tests/pwmat/ref_force        | 10 +++++-----
 tests/test_pwmat_movement.py |  2 +-
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/tests/pwmat/ref_force b/tests/pwmat/ref_force
index 0aafae564..9217ca2fd 100644
--- a/tests/pwmat/ref_force
+++ b/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
diff --git a/tests/test_pwmat_movement.py b/tests/test_pwmat_movement.py
index dab0bdb79..6cf2163cc 100644
--- a/tests/test_pwmat_movement.py
+++ b/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)