Searched refs:BasisShell (Results 1 – 6 of 6) sorted by relevance
45 class BasisShell {53 BasisShell(void);54 ~BasisShell(void);78 std::vector<BasisShell> Shells; ///< Set of shells in basis
208 BasisShell::BasisShell(void) { in BasisShell() function in BasisShell211 BasisShell::~BasisShell(void) { in ~BasisShell()213 long BasisShell::GetNumFuncs(bool UseSphericalHarmonics) const { in GetNumFuncs()265 long BasisShell::GetAngularStart(bool UseSphericalHarmonics) const { in GetAngularStart()313 void BasisShell::GetLabel(char * label, short FuncNum, bool UseSphericalHarmonics) const { in GetLabel()877 BasisShell foo; in ParseGAMESSBasisSet()1088 BasisShell t; in ReadMolDenBasisSet()
650 std::vector<BasisShell> & Shells = Basis->Shells; in CalculateMEP()886 std::vector<BasisShell> & Shells = lBasis->Shells; in GetAODensity()
540 std::vector<BasisShell> & Shells=Basis->Shells; in RotateVectors()1111 const std::vector<BasisShell> & Shells=Basis->Shells; in SetupMOScreens()1473 const std::vector<BasisShell> & Shells=Basis->Shells; in CalculateMOAmplitude()1698 const std::vector<BasisShell> & Shells=Basis->Shells; in CalculateMOAmplitude2()1941 std::vector<BasisShell> & Shells=Basis->Shells; in CalculateAOAmplitudeVector()2979 const std::vector<BasisShell> & Shells=Basis->Shells; in CalculateGridStreamlined()
434 void BasisShell::WriteXML(XMLElement * parent) const { in WriteXML()2283 BasisShell temp; in ReadXML()2343 void BasisShell::ReadXML(XMLElement * parent) { in ReadXML()
1094 MainData->Basis->Shells.push_back(BasisShell()); in OpenMKLFile()