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Fix the bug in PWmat-MOVEMENT converter #138

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Merged
amcadmus merged 2 commits into from
Apr 17, 2021
Merged

Fix the bug in PWmat-MOVEMENT converter #138

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669f83d
Fix the bug in PWmat-MOVEMENT converter
liuliping0315 Apr 15, 2021
d9dfce2
correct the test suit of PWMAT-MOVEMENT
liuliping0315 Apr 17, 2021
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4 changes: 2 additions & 2 deletions dpdata/pwmat/movement.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down Expand Up @@ -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) :
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10 changes: 5 additions & 5 deletions tests/pwmat/ref_force
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Original file line number Diff line number Diff line change
@@ -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
2 changes: 1 addition & 1 deletion tests/test_pwmat_movement.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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)


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