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abinit/tests/v8/Input/t14_coeffs.xml

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<?xml version="1.0" ?>
<Heff_definition>
<coefficient number="1" value=" 0.1876694502E+01" text="(Ru_x-O1_x)^2(Ru_y-O1_y)^2">
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="2">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
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</term>
</coefficient>
<coefficient number="2" value=" 0.1250779034E+00" text="(Sr_x-Ru_x)^4">
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<displacement_diff atom_a="0" atom_b="1" direction="x" power="4">
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</displacement_diff>
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</coefficient>
<coefficient number="3" value=" -0.5831959903E+00" text="(Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1">
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<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 -1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 -1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="0" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="0" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
</coefficient>
<coefficient number="4" value=" 0.9037087727E-01" text="(Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1">
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 1 0</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 -1 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="3" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 -1 0</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="3" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="3" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 -1 1</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="3" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="3" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 -1 0</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 0 1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 -1</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 -1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 -1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 -1</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
</term>
</coefficient>
</Heff_definition>
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