| Revisão | e6dfb60b53cc91c15bffd8398a79adb4183852dc (tree) |
|---|---|
| Hora | 2012-06-04 10:09:43 |
| Autor | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
Mndo::GetNddoRepulsionIntegral and Mndo::GetNddoRepulsionIntegralFirstDerivative are changed to private from protected. #28554
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@700 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/mndo/Mndo.h (diff)| @@ -94,19 +94,6 @@ protected: | ||
| 94 | 94 | double const* const* fockMatrix, |
| 95 | 95 | double const* const* gammaAB) const; |
| 96 | 96 | virtual void CalcCISMatrix(double** matrixCIS) const; |
| 97 | - double GetNddoRepulsionIntegral(const MolDS_base_atoms::Atom& atomA, | |
| 98 | - MolDS_base::OrbitalType mu, | |
| 99 | - MolDS_base::OrbitalType nu, | |
| 100 | - const MolDS_base_atoms::Atom& atomB, | |
| 101 | - MolDS_base::OrbitalType lambda, | |
| 102 | - MolDS_base::OrbitalType sigma) const; | |
| 103 | - double GetNddoRepulsionIntegralFirstDerivative(const MolDS_base_atoms::Atom& atomA, | |
| 104 | - MolDS_base::OrbitalType mu, | |
| 105 | - MolDS_base::OrbitalType nu, | |
| 106 | - const MolDS_base_atoms::Atom& atomB, | |
| 107 | - MolDS_base::OrbitalType lambda, | |
| 108 | - MolDS_base::OrbitalType sigma, | |
| 109 | - MolDS_base::CartesianType axisA) const; | |
| 110 | 97 | private: |
| 111 | 98 | std::string errorMessageMultipoleA; |
| 112 | 99 | std::string errorMessageMultipoleB; |
| @@ -223,6 +210,19 @@ private: | ||
| 223 | 210 | double const* const* const* const* twoElecTwoCoreDiatomic, |
| 224 | 211 | double const* const* rotatingMatrix, |
| 225 | 212 | double const* const* const* rotMatFirstDerivatives) const; |
| 213 | + double GetNddoRepulsionIntegral(const MolDS_base_atoms::Atom& atomA, | |
| 214 | + MolDS_base::OrbitalType mu, | |
| 215 | + MolDS_base::OrbitalType nu, | |
| 216 | + const MolDS_base_atoms::Atom& atomB, | |
| 217 | + MolDS_base::OrbitalType lambda, | |
| 218 | + MolDS_base::OrbitalType sigma) const; | |
| 219 | + double GetNddoRepulsionIntegralFirstDerivative(const MolDS_base_atoms::Atom& atomA, | |
| 220 | + MolDS_base::OrbitalType mu, | |
| 221 | + MolDS_base::OrbitalType nu, | |
| 222 | + const MolDS_base_atoms::Atom& atomB, | |
| 223 | + MolDS_base::OrbitalType lambda, | |
| 224 | + MolDS_base::OrbitalType sigma, | |
| 225 | + MolDS_base::CartesianType axisA) const; | |
| 226 | 226 | double GetSemiEmpiricalMultipoleInteraction(MolDS_base::MultipoleType multipoleA, |
| 227 | 227 | MolDS_base::MultipoleType multipoleB, |
| 228 | 228 | double rhoA, |
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