| Revision | 4a51926abc10769b3671d29b0da67279a254fca6 (tree) |
|---|---|
| Zeit | 2011-09-29 01:54:22 |
| Autor | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
ZindoS is a little bit refactored.
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@150 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/zindo/ZindoS.h (diff)| @@ -27,16 +27,34 @@ protected: | ||
| 27 | 27 | virtual void CalcGammaAB(double** gammaAB, Molecule* molecule); |
| 28 | 28 | virtual void SetMessages(); |
| 29 | 29 | virtual void SetEnableAtomTypes(); |
| 30 | - virtual double GetFockDiagElement(Atom* atomA, int atomAIndex, | |
| 31 | - int mu, Molecule* molecule, double** gammaAB, | |
| 32 | - double** orbitalElectronPopulation, double* atomicElectronPopulation, | |
| 30 | + virtual double GetFockDiagElement(Atom* atomA, | |
| 31 | + int atomAIndex, | |
| 32 | + int mu, | |
| 33 | + Molecule* molecule, | |
| 34 | + double** gammaAB, | |
| 35 | + double** orbitalElectronPopulation, | |
| 36 | + double* atomicElectronPopulation, | |
| 33 | 37 | bool isGuess); |
| 34 | - virtual double GetFockOffDiagElement(Atom* atomA, Atom* atomB, int atomAIndex, int atomBIndex, | |
| 35 | - int mu, int nu, Molecule* molecule, double** gammaAB, double** overelap, | |
| 36 | - double** orbitalElectronPopulation, bool isGuess); | |
| 37 | - virtual void CalcDiatomicOverlapInDiatomicFrame(double** diatomicOverlap, Atom* atomA, Atom* atomB); | |
| 38 | - virtual double GetMolecularIntegralElement(int moI, int moJ, int moK, int moL, | |
| 39 | - Molecule* molecule, double** fockMatrix, double** gammaAB); | |
| 38 | + virtual double GetFockOffDiagElement(Atom* atomA, | |
| 39 | + Atom* atomB, | |
| 40 | + int atomAIndex, | |
| 41 | + int atomBIndex, | |
| 42 | + int mu, int nu, | |
| 43 | + Molecule* molecule, | |
| 44 | + double** gammaAB, | |
| 45 | + double** overelap, | |
| 46 | + double** orbitalElectronPopulation, | |
| 47 | + bool isGuess); | |
| 48 | + virtual void CalcDiatomicOverlapInDiatomicFrame(double** diatomicOverlap, | |
| 49 | + Atom* atomA, | |
| 50 | + Atom* atomB); | |
| 51 | + virtual double GetMolecularIntegralElement(int moI, | |
| 52 | + int moJ, | |
| 53 | + int moK, | |
| 54 | + int moL, | |
| 55 | + Molecule* molecule, | |
| 56 | + double** fockMatrix, | |
| 57 | + double** gammaAB); | |
| 40 | 58 | private: |
| 41 | 59 | double** matrixCIS; |
| 42 | 60 | double* excitedEnergies; |
| @@ -65,18 +83,32 @@ private: | ||
| 65 | 83 | const { return rLeft.energy < rRight.energy; } }; |
| 66 | 84 | void DoesCISDirect(); |
| 67 | 85 | void DoesCISDavidson(); |
| 68 | - void CalcRitzVector(double* ritzVector, double** expansionVectors, double** interactionMatrix, | |
| 69 | - int interactionMatrixDimension, int ritzVectorIndex); | |
| 70 | - void CalcResidualVectorAndNorm(double* residualVector, double* norm, double* ritzVector, | |
| 71 | - double* interactionEigenEnergies, int residualVectorIndex); | |
| 86 | + void CalcRitzVector(double* ritzVector, | |
| 87 | + double** expansionVectors, | |
| 88 | + double** interactionMatrix, | |
| 89 | + int interactionMatrixDimension, | |
| 90 | + int ritzVectorIndex); | |
| 91 | + void CalcResidualVectorAndNorm(double* residualVector, | |
| 92 | + double* norm, | |
| 93 | + double* ritzVector, | |
| 94 | + double* interactionEigenEnergies, | |
| 95 | + int residualVectorIndex); | |
| 72 | 96 | void SortSingleExcitationSlaterDeterminants(vector<MoEnergy>* moEnergies); |
| 73 | - void UpdateExpansionVectors(double** expansionVectors, double* interactionEigenEnergies, double* residualVector, | |
| 74 | - int interactionMatrixDimension, int* notConvergedStates, int residualVectorIndex); | |
| 75 | - void CalcInteractionMatrix(double** interactionMatrix, double** expansionVectors, int interactionMatrixDimension); | |
| 76 | - void FreeDavidsonCISTemporaryMtrices(double*** expansionVectors, double** residualVector, double** ritzVector); | |
| 97 | + void UpdateExpansionVectors(double** expansionVectors, | |
| 98 | + double* interactionEigenEnergies, | |
| 99 | + double* residualVector, | |
| 100 | + int interactionMatrixDimension, | |
| 101 | + int* notConvergedStates, | |
| 102 | + int residualVectorIndex); | |
| 103 | + void CalcInteractionMatrix(double** interactionMatrix, | |
| 104 | + double** expansionVectors, | |
| 105 | + int interactionMatrixDimension); | |
| 106 | + void FreeDavidsonCISTemporaryMtrices(double*** expansionVectors, | |
| 107 | + double** residualVector, | |
| 108 | + double** ritzVector); | |
| 77 | 109 | void FreeDavidsonRoopCISTemporaryMtrices(double*** interactionMatrix, |
| 78 | - double interactionMatrixDimension, | |
| 79 | - double** interactionEigenEnergies); | |
| 110 | + double interactionMatrixDimension, | |
| 111 | + double** interactionEigenEnergies); | |
| 80 | 112 | void CalcCISMatrix(double** matrixCIS, int numberOcc, int numberVir); |
| 81 | 113 | string errorMessageNishimotoMataga; |
| 82 | 114 | string errorMessageDavidsonNotConverged; |
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