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Reset reference values because of updated vdW radii

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This commit is contained in:
Matthias Krack 2021-03-01 17:16:09 +01:00
parent bf480f70e1
commit ff6da53aa1
3 changed files with 3 additions and 3 deletions
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2
tests/QMMM/QS/regtest-4/TEST_FILES
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@ -12,6 +12,6 @@ crys_per_qmmm_none.inp 1 7e-12 -0.
# check zero of the potential for charged QM systems
acn-qmmm-re.inp 1 1e-12 -14.78512402427952
# check a qm/mm nasty topology
acn-conn-1.inp 1 4e-09 -291.98859134043812
acn-conn-1.inp 1 4e-09 -291.88277947852032
wat_nacl.inp 11 2e-13 -16.691503876246994
#EOF

2
tests/QS/regtest-gpw-2-1/TEST_FILES
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@ -11,7 +11,7 @@ H2O-2.inp 1 3e-14
H2O-3.inp 1 4e-14 -17.14553123442895
H2O-4.inp 1 3e-14 -17.14677584577026
# core ham bug
ZrO.inp 1 5e-14 -62.20520122490129
ZrO.inp 1 5e-14 -62.20561057734427
# new xc routines
Ar-12.inp 1 3e-13 -21.042519995759061
Ar-13.inp 1 8e-13 -21.12624107439710

2
tests/QS/regtest-gpw-8/TEST_FILES
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@ -1,5 +1,5 @@
# bugs in berry phase dipole
bug_ai_moments.inp 39 1.0E-14 0.28412117
bug_ai_moments.inp 39 1.0E-14 0.28391764
#
si8_broy_stm.inp 1 2e-13 -30.92831595126399
si8_broy_wc.inp 23 2e-06 1902.3469570831001