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Searched refs:fOcc (Results 1 – 10 of 10) sorted by relevance

/dports/science/iboview/ibo-view.20150427/src/IboView/
H A DIvDocument.cpp486 fOcc = 2.; in FOrbitalInfo()
488 fOcc = 1.; in FOrbitalInfo()
490 fOcc = 0.; in FOrbitalInfo()
501 fOcc = 2.; in FOrbitalInfo()
504 fOcc = 0.; in FOrbitalInfo()
507 fOcc = 1.; in FOrbitalInfo()
612 if (fOcc == 2.) in pOrbDescFromType()
2113 return fOcc; in fChargeFactor()
2119 return +fOcc; in fSpinFactor()
2121 return -fOcc; in fSpinFactor()
[all …]
H A DIvOrbitalFile.cpp123 fOcc = 0.; in FOrbitalInfo()
223 if (std::abs(std::modf((*it)->fOcc, 0) > 1e-8)) in FixOrbitalTypes1()
241 double fOcc = (*it)->fOcc; in FixOrbitalTypes1() local
242 if (fOcc == 2. || fOcc == 0.) in FixOrbitalTypes1()
244 if (fOcc == 1.) in FixOrbitalTypes1()
537 pInfo->fOcc = boost::lexical_cast<double>(OrbNode.attribute("occupation").value()); in LoadOrbitals()
541 if (pInfo->fOcc < 0.00001 && LoadOptions.SkipVirtuals()) in LoadOrbitals()
1403 pInfo->fOcc = read_fortran_float(Val); in ReadMoSection()
1514 if (m_pLoadOptions && m_pLoadOptions->SkipVirtuals() && pInfo->fOcc < 0.00001) in ReadMoSection()
H A DIvOrbitalFile.h104 fOcc; member
H A DIvIao.cpp349 void MakeIaoChargesRaw(double *pOut, double fOcc, double const *pIaoCoeffs, ct::FBasisSet *pMinBasi… in MakeIaoChargesRaw() argument
364 pOut[Sh.iCenter] += fOcc * fChg; in MakeIaoChargesRaw()
874 … Log.Write("{:6} {:>3} {:12.6f} {}", iOrb+1, pOrbDescFromType(pOrb->info.Spin, pOrb->info.fOcc), in RunIaoAnalysis()
H A DIvDocument.h278 char const *pOrbDescFromType(FOrbitalSpin Type, double fOcc);
283 fOcc; member
/dports/biology/muscle/muscle-3.8.1551/
H A Dprofilefrommsa.cpp263 FCOUNT fOcc; in ProfileFromMSA() local
265 &fcGapStart, &fcGapEnd, &fcGapExtend, &fOcc, in ProfileFromMSA()
267 PP.m_fOcc = fOcc; in ProfileFromMSA()
H A Daligngivenpath.cpp34 be(fOcc) in AssertProfPosEq()
/dports/biology/ugene/ugene-40.1/src/plugins_3rdparty/umuscle/src/muscle/
H A Dprofilefrommsa.cpp284 FCOUNT fOcc; in ProfileFromMSA() local
286 &fcGapStart, &fcGapEnd, &fcGapExtend, &fOcc, in ProfileFromMSA()
289 PP.m_fOcc = fOcc; in ProfileFromMSA()
H A Daligngivenpath.cpp38 be(fOcc) in AssertProfPosEq()
/dports/science/smoldyn/smoldyn-2.67/examples/S94_archive/Andrews_2016/excluded volume/
H A DExcludedVolme.nb39841 V2xJMzo5xxrxnOXoPOOjZUaSFaieeM/3fOcc/Jl/NcMeugRx9Do6d99PoqJ0