diff --git a/regtest/basic/rt-atomic-units/plumed.dat b/regtest/basic/rt-atomic-units/plumed.dat index 8f8015c6ea880489a29795299b2c76a1cb5686e3..03e6c38942a28ea55eebfe922821912c6c855c08 100644 --- a/regtest/basic/rt-atomic-units/plumed.dat +++ b/regtest/basic/rt-atomic-units/plumed.dat @@ -1,4 +1,4 @@ -UNITS LENGTH=Bohr TIME=atomic ENERGY=Hartree +UNITS LENGTH=Bohr TIME=atomic ENERGY=Ha d1_bohr: DISTANCE ATOMS=1,2 NOPBC d2_bohr: DISTANCE ATOMS=1,6 NOPBC d1_angs: CUSTOM ARG=d1_bohr FUNC=0.52917721067*x PERIODIC=NO diff --git a/src/tools/Units.cpp b/src/tools/Units.cpp index 5f15d633c9628c5bc02dfa18d52e4c6e2388849a..345c99973300e5b8f6ed255c58d2a302f200e4e7 100644 --- a/src/tools/Units.cpp +++ b/src/tools/Units.cpp @@ -50,8 +50,7 @@ void Units::setEnergy(const std::string &s) { energy=0.001; } else if(s=="eV") { energy=96.48530749925792; - } else if(s=="Hartree" || s =="Ha") { - energyString="Hartree"; + } else if(s =="Ha") { energy=2625.499638; } else { energy=-1.0;