hess.h
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00028 #ifndef _chemistry_molecule_hess_h
00029 #define _chemistry_molecule_hess_h
00030
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034
00035 #include <iostream>
00036
00037 #include <chemistry/molecule/molecule.h>
00038 #include <chemistry/molecule/coor.h>
00039
00040 namespace sc {
00041
00042 class MolecularEnergy;
00043
00044 class MolecularHessian: virtual public SavableState {
00045 protected:
00046 Ref<Molecule> mol_;
00047 RefSCDimension d3natom_;
00048 Ref<SCMatrixKit> matrixkit_;
00049 public:
00050 MolecularHessian();
00051 MolecularHessian(const Ref<KeyVal>&);
00052 MolecularHessian(StateIn&);
00053 ~MolecularHessian();
00054 void save_data_state(StateOut&);
00055
00056 RefSCDimension d3natom();
00057 Ref<SCMatrixKit> matrixkit() const { return matrixkit_; }
00058
00059
00060 virtual RefSymmSCMatrix cartesian_hessian() = 0;
00061
00062
00063
00064
00065 virtual void set_energy(const Ref<MolecularEnergy> &energy);
00066 virtual MolecularEnergy* energy() const;
00067
00068
00069
00070 static RefSCMatrix cartesian_to_symmetry(const Ref<Molecule> &m,
00071 Ref<PointGroup> pg = 0,
00072 Ref<SCMatrixKit> kit = 0);
00073
00075 static void write_cartesian_hessian(const char *filename,
00076 const Ref<Molecule> &m,
00077 const RefSymmSCMatrix &hess);
00078
00080 static void read_cartesian_hessian(const char *filename,
00081 const Ref<Molecule> &m,
00082 const RefSymmSCMatrix &hess);
00083 };
00084
00085
00086 class ReadMolecularHessian: public MolecularHessian {
00087 protected:
00088 char *filename_;
00089 public:
00090 ReadMolecularHessian(const Ref<KeyVal>&);
00091 ReadMolecularHessian(StateIn&);
00092 ~ReadMolecularHessian();
00093 void save_data_state(StateOut&);
00094
00095 RefSymmSCMatrix cartesian_hessian();
00096 };
00097
00098 class GuessMolecularHessian: public MolecularHessian {
00099 protected:
00100 Ref<MolecularCoor> coor_;
00101 public:
00102 GuessMolecularHessian(const Ref<KeyVal>&);
00103 GuessMolecularHessian(StateIn&);
00104 ~GuessMolecularHessian();
00105 void save_data_state(StateOut&);
00106
00107 RefSymmSCMatrix cartesian_hessian();
00108 };
00109
00110 class DiagMolecularHessian: public MolecularHessian {
00111 protected:
00112 double diag_;
00113 public:
00114 DiagMolecularHessian(const Ref<KeyVal>&);
00115 DiagMolecularHessian(StateIn&);
00116 ~DiagMolecularHessian();
00117 void save_data_state(StateOut&);
00118
00119 RefSymmSCMatrix cartesian_hessian();
00120 };
00121
00122 }
00123
00124 #endif
00125
00126
00127
00128
00129
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