00001
00002
00003
00004
00005
00006
00007
00008
00009
00010
00011
00012
00013
00014
00015
00016
00017
00018
00019
00020
00021
00022
00023
00024
00025
00026
00027
00028
#ifndef _chemistry_qc_basis_integral_h
00029
#define _chemistry_qc_basis_integral_h
00030
00031
#ifdef __GNUC__
00032
#pragma interface
00033
#endif
00034
00035
#include <stddef.h>
00036
00037
#include <util/state/state.h>
00038
#include <util/group/message.h>
00039
#include <chemistry/qc/basis/basis.h>
00040
#include <chemistry/qc/basis/obint.h>
00041
#include <chemistry/qc/basis/tbint.h>
00042
00043
namespace sc {
00044
00045
class SymmetryOperation;
00046
class RefSymmSCMatrix;
00047
class ShellRotation;
00048
class CartesianIter;
00049
class RedundantCartesianIter;
00050
class RedundantCartesianSubIter;
00051
class SphericalTransformIter;
00052
class SphericalTransform;
00053
class PointBag_double;
00054
class PetiteList;
00055
00058 class Integral :
public SavableState {
00059
protected:
00062
Integral(
const Ref<GaussianBasisSet> &b1,
00063
const Ref<GaussianBasisSet> &b2,
00064
const Ref<GaussianBasisSet> &b3,
00065
const Ref<GaussianBasisSet> &b4);
00066
Ref<GaussianBasisSet> bs1_;
00067
Ref<GaussianBasisSet> bs2_;
00068
Ref<GaussianBasisSet> bs3_;
00069
Ref<GaussianBasisSet> bs4_;
00070
00071
00072
00073 size_t storage_;
00074 size_t storage_used_;
00075
00076
Ref<MessageGrp> grp_;
00077
public:
00079
Integral(
StateIn&);
00081
Integral(
const Ref<KeyVal>&);
00082
00083
void save_data_state(
StateOut&);
00084
00092
static Integral*
initial_integral(
int &argc,
char **argv);
00094
static void set_default_integral(
const Ref<Integral>&);
00096
static Integral*
get_default_integral();
00098
virtual Integral*
clone() =0;
00099
00102
virtual int equiv(
const Ref<Integral> &);
00103
00105 void set_storage(size_t i) { storage_=i; };
00107 size_t
storage_used() {
return storage_used_; }
00109 size_t
storage_unused();
00112
virtual size_t storage_required_eri(
const Ref<GaussianBasisSet> &b1,
00113
const Ref<GaussianBasisSet> &b2 = 0,
00114
const Ref<GaussianBasisSet> &b3 = 0,
00115
const Ref<GaussianBasisSet> &b4 = 0);
00118
virtual size_t storage_required_grt(
const Ref<GaussianBasisSet> &b1,
00119
const Ref<GaussianBasisSet> &b2 = 0,
00120
const Ref<GaussianBasisSet> &b3 = 0,
00121
const Ref<GaussianBasisSet> &b4 = 0);
00124
virtual size_t storage_required_eri_deriv(
const Ref<GaussianBasisSet> &b1,
00125
const Ref<GaussianBasisSet> &b2 = 0,
00126
const Ref<GaussianBasisSet> &b3 = 0,
00127
const Ref<GaussianBasisSet> &b4 = 0);
00128
00131 void adjust_storage(ptrdiff_t s) { storage_used_ += s; }
00132
00134
Ref<PetiteList> petite_list();
00136
Ref<PetiteList> petite_list(
const Ref<GaussianBasisSet>&);
00139
ShellRotation shell_rotation(
int am,
SymmetryOperation&,
int pure=0);
00140
00142
virtual void set_basis(
const Ref<GaussianBasisSet> &b1,
00143
const Ref<GaussianBasisSet> &b2 = 0,
00144
const Ref<GaussianBasisSet> &b3 = 0,
00145
const Ref<GaussianBasisSet> &b4 = 0);
00146
00147
00148
00149
00152
virtual CartesianIter * new_cartesian_iter(
int) =0;
00155
virtual RedundantCartesianIter * new_redundant_cartesian_iter(
int) =0;
00158
virtual RedundantCartesianSubIter*
00159 new_redundant_cartesian_sub_iter(
int) =0;
00162
virtual SphericalTransformIter *
00163 new_spherical_transform_iter(
int l,
00164
int inv=0,
int subl=-1) =0;
00167
virtual const SphericalTransform *
00168 spherical_transform(
int l,
00169
int inv=0,
int subl=-1) =0;
00170
00172
virtual Ref<OneBodyInt> overlap() =0;
00173
00175
virtual Ref<OneBodyInt> kinetic() =0;
00176
00179
virtual Ref<OneBodyInt> point_charge(
const Ref<PointChargeData>&) =0;
00180
00183
virtual Ref<OneBodyInt> nuclear() = 0;
00184
00186
virtual Ref<OneBodyInt> hcore() = 0;
00187
00190
virtual Ref<OneBodyInt> efield_dot_vector(
const Ref<EfieldDotVectorData>&) =0;
00191
00194
virtual Ref<OneBodyInt> dipole(
const Ref<DipoleData>&) =0;
00195
00198
virtual Ref<OneBodyInt> quadrupole(
const Ref<DipoleData>&) =0;
00199
00201
virtual Ref<OneBodyDerivInt> overlap_deriv() =0;
00202
00204
virtual Ref<OneBodyDerivInt> kinetic_deriv() =0;
00205
00207
virtual Ref<OneBodyDerivInt> nuclear_deriv() =0;
00208
00210
virtual Ref<OneBodyDerivInt> hcore_deriv() =0;
00211
00213
virtual Ref<TwoBodyInt> electron_repulsion() =0;
00214
00216
virtual Ref<TwoBodyDerivInt> electron_repulsion_deriv() =0;
00217
00221
virtual Ref<TwoBodyInt> grt();
00222
00224 Ref<MessageGrp> messagegrp() {
return grp_; }
00225 };
00226
00227 }
00228
00229
#endif
00230
00231
00232
00233
00234