diff --git a/src/libxtp/gwbse/gwbse.cc b/src/libxtp/gwbse/gwbse.cc index 3251511da..2d1617647 100644 --- a/src/libxtp/gwbse/gwbse.cc +++ b/src/libxtp/gwbse/gwbse.cc @@ -193,7 +193,6 @@ void GWBSE::Initialize(tools::Property& options) { << TimeStamp() << " BSE level range occ[" << bse_vmin << ":" << bse_vmax << "] virt[" << bse_cmin << ":" << bse_cmax << "]" << flush; - _gwopt.reset_3c = options.get(key + ".rebuild_threecenter_freq").as(); _bseopt.nmax = options.get(key + ".exctotal").as(); @@ -221,7 +220,7 @@ void GWBSE::Initialize(tools::Property& options) { XTP_LOG(Log::error, *_pLog) << " BSE type: TDA" << flush; } - Index full_bse_size=(_bseopt.useTDA)? bse_size: 2*bse_size; + Index full_bse_size = (_bseopt.useTDA) ? bse_size : 2 * bse_size; XTP_LOG(Log::error, *_pLog) << TimeStamp() << " BSE Hamiltonian has size " << full_bse_size << "x" << full_bse_size << flush; diff --git a/src/libxtp/jobcalculators/iqm.cc b/src/libxtp/jobcalculators/iqm.cc index 3072082de..d30598172 100644 --- a/src/libxtp/jobcalculators/iqm.cc +++ b/src/libxtp/jobcalculators/iqm.cc @@ -642,8 +642,8 @@ double IQM::GetBSECouplingFromProp(const tools::Property& bseprop, std::string algorithm = bseprop.getAttribute("algorithm"); bool found = false; for (const tools::Property* state : bseprop.Select("coupling")) { - QMState state1=state->getAttribute("stateA"); - QMState state2=state->getAttribute("stateB"); + QMState state1 = state->getAttribute("stateA"); + QMState state2 = state->getAttribute("stateB"); if (state1 == stateA && state2 == stateB) { J = state->getAttribute(algorithm) * tools::conv::ev2hrt; found = true; @@ -689,7 +689,7 @@ void IQM::ReadJobFile(Topology& top) { tools::Property xml; // load the QC results in a vector indexed by the pair ID xml.LoadFromXML(_jobfile); - + // loop over all jobs = pair records in the job file for (tools::Property* job : xml.Select("jobs.job")) { if (!job->exists("status")) { @@ -724,9 +724,9 @@ void IQM::ReadJobFile(Topology& top) { XTP_LOG(Log::error, log) << "No pair " << id[0] << ":" << id[1] << " found in the neighbor list. Ignoring" << std::flush; - continue; + continue; } - if (qmp->getType() != QMPair::PairType::Hopping) { + if (qmp->getType() != QMPair::PairType::Hopping) { XTP_LOG(Log::error, log) << "WARNING Pair " << qmp->getId() << " is not of any of the " "Hopping type. Skipping pair" @@ -734,9 +734,7 @@ void IQM::ReadJobFile(Topology& top) { continue; } - - const tools::Property& pair_property=job->get("output"); - + const tools::Property& pair_property = job->get("output"); if (pair_property.exists("dftcoupling")) { const tools::Property& dftprop = pair_property.get("dftcoupling"); @@ -758,10 +756,8 @@ void IQM::ReadJobFile(Topology& top) { QMStateType electron = QMStateType(QMStateType::Electron); if (dftprop.exists(electron.ToLongString())) { const tools::Property& electrons = dftprop.get(electron.ToLongString()); - QMState stateA = - GetElementFromMap(_electron_levels, segA.getType()); - QMState stateB = - GetElementFromMap(_electron_levels, segB.getType()); + QMState stateA = GetElementFromMap(_electron_levels, segA.getType()); + QMState stateB = GetElementFromMap(_electron_levels, segB.getType()); Index levelA = homoA + 1 + stateA.StateIdx(); // e1 is lumo; Index levelB = homoB + 1 + stateB.StateIdx(); double J2 = GetDFTCouplingFromProp(electrons, levelA, levelB); @@ -776,10 +772,8 @@ void IQM::ReadJobFile(Topology& top) { QMStateType singlet = QMStateType(QMStateType::Singlet); if (bseprop.exists(singlet.ToLongString())) { const tools::Property& singlets = bseprop.get(singlet.ToLongString()); - QMState stateA = - GetElementFromMap(_singlet_levels, segA.getType()); - QMState stateB = - GetElementFromMap(_singlet_levels, segB.getType()); + QMState stateA = GetElementFromMap(_singlet_levels, segA.getType()); + QMState stateB = GetElementFromMap(_singlet_levels, segB.getType()); double J2 = GetBSECouplingFromProp(singlets, stateA, stateB); if (J2 >= 0) { qmp->setJeff2(J2, singlet); @@ -789,10 +783,8 @@ void IQM::ReadJobFile(Topology& top) { QMStateType triplet = QMStateType(QMStateType::Triplet); if (bseprop.exists(triplet.ToLongString())) { const tools::Property& triplets = bseprop.get(triplet.ToLongString()); - QMState stateA = - GetElementFromMap(_triplet_levels, segA.getType()); - QMState stateB = - GetElementFromMap(_triplet_levels, segB.getType()); + QMState stateA = GetElementFromMap(_triplet_levels, segA.getType()); + QMState stateB = GetElementFromMap(_triplet_levels, segB.getType()); double J2 = GetBSECouplingFromProp(triplets, stateA, stateB); if (J2 >= 0) { qmp->setJeff2(J2, triplet); @@ -806,7 +798,7 @@ void IQM::ReadJobFile(Topology& top) { << "," << bse_s << "," << bse_t << ") Incomplete jobs: " << incomplete_jobs << "\n" << std::flush; - std::cout< > { void ParseSpecificOptions(const tools::Property& user_options); private: - double GetBSECouplingFromProp(const tools::Property& bseprop, const QMState& stateA, - const QMState& stateB); + double GetBSECouplingFromProp(const tools::Property& bseprop, + const QMState& stateA, const QMState& stateB); double GetDFTCouplingFromProp(const tools::Property& dftprop, Index stateA, Index stateB); void SetJobToFailed(Job::JobResult& jres, Logger& pLog,