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00028 #ifndef _chemistry_qc_basis_gaussshell_h
00029 #define _chemistry_qc_basis_gaussshell_h
00030
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034
00035 #include <iostream>
00036 #include <util/state/state.h>
00037 #include <math/scmat/vector3.h>
00038 #include <util/keyval/keyval.h>
00039
00040 namespace sc {
00041
00042 class CartesianIter;
00043 class SphericalTransformIter;
00044 class Integral;
00045
00047 class GaussianShell: public SavableState
00048 {
00049 public:
00050 enum PrimitiveType { Normalized, Unnormalized };
00051 enum GaussianType { Cartesian, Pure };
00052 private:
00053 int nprim;
00054 int ncon;
00055 int* l;
00056 int* puream;
00057 double* exp;
00058 double** coef;
00059
00060
00061 int nfunc;
00062 int min_am_;
00063 int max_am_;
00064 int ncart_;
00065 int has_pure_;
00066 void init_computed_data();
00067
00068 double shell_normalization(int);
00069 void convert_coef();
00070 void normalize_shell();
00071 PrimitiveType keyval_init(const Ref<KeyVal>&,int,int);
00072 static const char* amtypes;
00073 static const char* AMTYPES;
00074
00075 int test_monobound(double &r, double &bound) const;
00076 public:
00097 GaussianShell(
00098 int ncn,
00099 int nprm,
00100 double* e,
00101 int* am,
00102 int* pure,
00103 double** c,
00104 PrimitiveType pt = GaussianShell::Normalized,
00105 bool do_normalize_shell = true);
00110 GaussianShell(
00111 int ncn,
00112 int nprm,
00113 double* e,
00114 int* am,
00115 GaussianType pure,
00116 double** c,
00117 PrimitiveType pt = GaussianShell::Normalized);
00119 GaussianShell(const Ref<KeyVal>&);
00121 GaussianShell(StateIn&);
00125 GaussianShell(const Ref<KeyVal>&,int pure);
00126 ~GaussianShell();
00127 void save_data_state(StateOut&);
00129 int nprimitive() const { return nprim; }
00131 int ncontraction() const { return ncon; }
00133 int nfunction() const { return nfunc; }
00135 int max_angular_momentum() const { return max_am_; }
00137 int min_angular_momentum() const { return min_am_; }
00139 int max_cartesian() const;
00141 int am(int con) const { return l[con]; }
00143 int max_am() const { return max_am_; }
00145 int min_am() const { return min_am_; }
00147 char amchar(int con) const { return amtypes[l[con]]; }
00149 int nfunction(int con) const;
00151 int ncartesian() const { return ncart_; }
00154 int ncartesian_with_aminc(int aminc) const;
00156 int ncartesian(int con) const { return ((l[con]+2)*(l[con]+1))>>1; }
00158 int is_cartesian(int con) const { return !puream[con]; }
00160 int is_pure(int con) const { return puream[con]; }
00162 int has_pure() const { return has_pure_; }
00164 double coefficient_unnorm(int con,int prim) const {return coef[con][prim];}
00166 double coefficient_norm(int con,int prim) const;
00168 double exponent(int iprim) const { return exp[iprim]; }
00169
00172 int values(CartesianIter **, SphericalTransformIter **,
00173 const SCVector3& r, double* basis_values);
00176 int grad_values(CartesianIter **, SphericalTransformIter **,
00177 const SCVector3& R,
00178 double* g_values,
00179 double* basis_values=0) const;
00182 int hessian_values(CartesianIter **, SphericalTransformIter **,
00183 const SCVector3& R,
00184 double* h_values, double* g_values=0,
00185 double* basis_values=0) const;
00186
00190 double relative_overlap(const Ref<Integral>&,
00191 int con, int func1, int func2) const;
00196 double relative_overlap(int con,
00197 int a1, int b1, int c1,
00198 int a2, int b2, int c2) const;
00199
00201 int equiv(const GaussianShell *s);
00202
00205 double extent(double threshold) const;
00206
00210 double monobound(double r) const;
00211
00212 void print(std::ostream& =ExEnv::out0()) const;
00213 };
00214
00215 }
00216
00217 #endif
00218
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00222