From 5508368f9cc39c1f393a317b2bc327537ff03ab5 Mon Sep 17 00:00:00 2001
From: Omar Valsson <omar.valsson@gmail.com>
Date: Sun, 16 Sep 2018 13:30:40 +0200
Subject: [PATCH] =?UTF-8?q?Made=20=E2=80=9CHa=E2=80=9D=20the=20only=20poss?=
=?UTF-8?q?ible=20option=20for=20Hartree=20to=20make=20it=20consistent?=
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---
regtest/basic/rt-atomic-units/plumed.dat | 2 +-
src/tools/Units.cpp | 3 +--
2 files changed, 2 insertions(+), 3 deletions(-)
diff --git a/regtest/basic/rt-atomic-units/plumed.dat b/regtest/basic/rt-atomic-units/plumed.dat
index 8f8015c6e..03e6c3894 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 5f15d633c..345c99973 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;
--
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