Searched refs:fOcc (Results 1 – 10 of 10) sorted by relevance
/dports/science/iboview/ibo-view.20150427/src/IboView/ |
H A D | IvDocument.cpp | 486 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 …]
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H A D | IvOrbitalFile.cpp | 123 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()
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H A D | IvOrbitalFile.h | 104 fOcc; member
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H A D | IvIao.cpp | 349 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()
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H A D | IvDocument.h | 278 char const *pOrbDescFromType(FOrbitalSpin Type, double fOcc); 283 fOcc; member
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/dports/biology/muscle/muscle-3.8.1551/ |
H A D | profilefrommsa.cpp | 263 FCOUNT fOcc; in ProfileFromMSA() local 265 &fcGapStart, &fcGapEnd, &fcGapExtend, &fOcc, in ProfileFromMSA() 267 PP.m_fOcc = fOcc; in ProfileFromMSA()
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H A D | aligngivenpath.cpp | 34 be(fOcc) in AssertProfPosEq()
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/dports/biology/ugene/ugene-40.1/src/plugins_3rdparty/umuscle/src/muscle/ |
H A D | profilefrommsa.cpp | 284 FCOUNT fOcc; in ProfileFromMSA() local 286 &fcGapStart, &fcGapEnd, &fcGapExtend, &fOcc, in ProfileFromMSA() 289 PP.m_fOcc = fOcc; in ProfileFromMSA()
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H A D | aligngivenpath.cpp | 38 be(fOcc) in AssertProfPosEq()
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/dports/science/smoldyn/smoldyn-2.67/examples/S94_archive/Andrews_2016/excluded volume/ |
H A D | ExcludedVolme.nb | 39841 V2xJMzo5xxrxnOXoPOOjZUaSFaieeM/3fOcc/Jl/NcMeugRx9Do6d99PoqJ0
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