Update qeq module #187
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Update qeq module #187
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…â�e added, units of some paramters were unified
…âre added, units of some paramters were unified
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1.Matrix inversion method and projected gradient method were added to calculate the equilibrium charges，and step stride was added to control method
2.units of Chi and J parameters were unified.
3.qeq test case was also uptated.
The following files were modified:
dmff/admp/qeq.py
dmff/generators/qeq.py
tests/data/qeq.xml
tests/data/qeq2.xml
tests/test_admp/test_qeq.py
doc/user_guide/4.3ADMPQeqForce.md