From e10cec3c866bae584e7175f631762e8e44421c3c Mon Sep 17 00:00:00 2001 From: Gerd Gehrisch Date: Fri, 21 Jun 2024 11:17:49 +0200 Subject: [PATCH] Fix Pull request --- src/core/energycalculator.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/core/energycalculator.cpp b/src/core/energycalculator.cpp index 1cb9983..4286641 100644 --- a/src/core/energycalculator.cpp +++ b/src/core/energycalculator.cpp @@ -100,7 +100,12 @@ EnergyCalculator::EnergyCalculator(const std::string& method, const json& contro return this->m_xtb->Charges(); }; m_dipole = [this]() { - return this->m_xtb->Dipole(); + Position dipole; + dipole(0) = this->m_xtb->Dipole()[0]; + dipole(1) = this->m_xtb->Dipole()[1]; + dipole(2) = this->m_xtb->Dipole()[2]; + + return dipole; }; m_bonds = [this]() { return this->m_xtb->BondOrders();