Home
last modified time | relevance | path

Searched refs:BasisShell (Results 1 – 6 of 6) sorted by relevance

/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/
H A DBasisSet.h45 class BasisShell {
53 BasisShell(void);
54 ~BasisShell(void);
78 std::vector<BasisShell> Shells; ///< Set of shells in basis
H A DBasisSet.cpp208 BasisShell::BasisShell(void) { in BasisShell() function in BasisShell
211 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()
H A DMEP.cpp650 std::vector<BasisShell> & Shells = Basis->Shells; in CalculateMEP()
886 std::vector<BasisShell> & Shells = lBasis->Shells; in GetAODensity()
H A Dorbitals.cpp540 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()
H A DCML.cpp434 void BasisShell::WriteXML(XMLElement * parent) const { in WriteXML()
2283 BasisShell temp; in ReadXML()
2343 void BasisShell::ReadXML(XMLElement * parent) { in ReadXML()
H A DFiles.cpp1094 MainData->Basis->Shells.push_back(BasisShell()); in OpenMKLFile()