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cints.h

00001 // 00002 // cints.h 00003 // 00004 // Copyright (C) 2001 Edward Valeev 00005 // 00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu> 00007 // Maintainer: EV 00008 // 00009 // This file is part of the SC Toolkit. 00010 // 00011 // The SC Toolkit is free software; you can redistribute it and/or modify 00012 // it under the terms of the GNU Library General Public License as published by 00013 // the Free Software Foundation; either version 2, or (at your option) 00014 // any later version. 00015 // 00016 // The SC Toolkit is distributed in the hope that it will be useful, 00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of 00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00019 // GNU Library General Public License for more details. 00020 // 00021 // You should have received a copy of the GNU Library General Public License 00022 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to 00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. 00024 // 00025 // The U.S. Government is granted a limited license as per AL 91-7. 00026 // 00027 00028 // these provide integrals using the CINTS/libint routines 00029 00030 #ifndef _chemistry_qc_cints_cints_h 00031 #define _chemistry_qc_cints_cints_h 00032 00033 #include <chemistry/qc/basis/integral.h> 00034 00035 namespace sc { 00036 00037 class SphericalTransformCints; 00038 class ISphericalTransformCints; 00039 00041 class IntegralCints : public Integral { 00042 private: 00043 int maxl_; 00044 SphericalTransformCints ***st_; 00045 ISphericalTransformCints ***ist_; 00046 00047 void free_transforms(); 00048 void initialize_transforms(); 00049 00050 // Check if fully general contractions are present in any of the basis sets 00051 void check_fullgencon() const; 00052 00053 public: 00054 IntegralCints(const Ref<GaussianBasisSet> &b1=0, 00055 const Ref<GaussianBasisSet> &b2=0, 00056 const Ref<GaussianBasisSet> &b3=0, 00057 const Ref<GaussianBasisSet> &b4=0); 00058 IntegralCints(StateIn&); 00059 IntegralCints(const Ref<KeyVal>&); 00060 ~IntegralCints(); 00061 00062 void save_data_state(StateOut&); 00063 00064 Integral* clone(); 00065 00066 size_t storage_required_eri(const Ref<GaussianBasisSet> &b1, 00067 const Ref<GaussianBasisSet> &b2 = 0, 00068 const Ref<GaussianBasisSet> &b3 = 0, 00069 const Ref<GaussianBasisSet> &b4 = 0); 00070 size_t storage_required_grt(const Ref<GaussianBasisSet> &b1, 00071 const Ref<GaussianBasisSet> &b2 = 0, 00072 const Ref<GaussianBasisSet> &b3 = 0, 00073 const Ref<GaussianBasisSet> &b4 = 0); 00074 00075 CartesianIter * new_cartesian_iter(int); 00076 RedundantCartesianIter * new_redundant_cartesian_iter(int); 00077 RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int); 00078 SphericalTransformIter * new_spherical_transform_iter(int l, 00079 int inv=0, 00080 int subl=-1); 00081 const SphericalTransform * spherical_transform(int l, 00082 int inv=0, int subl=-1); 00083 00084 Ref<OneBodyInt> overlap(); 00085 00086 Ref<OneBodyInt> kinetic(); 00087 00088 Ref<OneBodyInt> point_charge(const Ref<PointChargeData>& =0); 00089 00090 Ref<OneBodyInt> nuclear(); 00091 00092 Ref<OneBodyInt> hcore(); 00093 00094 Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0); 00095 00096 Ref<OneBodyInt> dipole(const Ref<DipoleData>& =0); 00097 00098 Ref<OneBodyInt> quadrupole(const Ref<DipoleData>& =0); 00099 00100 Ref<OneBodyDerivInt> overlap_deriv(); 00101 00102 Ref<OneBodyDerivInt> kinetic_deriv(); 00103 00104 Ref<OneBodyDerivInt> nuclear_deriv(); 00105 00106 Ref<OneBodyDerivInt> hcore_deriv(); 00107 00108 Ref<TwoBodyInt> electron_repulsion(); 00109 00110 Ref<TwoBodyInt> grt(); 00111 00112 Ref<TwoBodyDerivInt> electron_repulsion_deriv(); 00113 00114 void set_basis(const Ref<GaussianBasisSet> &b1, 00115 const Ref<GaussianBasisSet> &b2 = 0, 00116 const Ref<GaussianBasisSet> &b3 = 0, 00117 const Ref<GaussianBasisSet> &b4 = 0); 00118 }; 00119 00120 } 00121 00122 #endif 00123 00124 // Local Variables: 00125 // mode: c++ 00126 // c-file-style: "CLJ" 00127 // End:

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