55class Int1eCCA:
public RefCount {
58 IntegralEvaluatorFactory eval_factory_;
61 GaussianBasis_Molecular cca_bs1_;
62 GaussianBasis_Molecular cca_bs2_;
63 sidl::array<double> sidl_buffer_;
67 IntegralEvaluator2 overlap_;
68 IntegralEvaluator2 overlap_1der_;
69 IntegralEvaluator2 kinetic_;
70 IntegralEvaluator2 kinetic_1der_;
71 IntegralEvaluator2 nuclear_;
72 IntegralEvaluator2 nuclear_1der_;
73 IntegralEvaluator2 hcore_;
74 IntegralEvaluator2 hcore_1der_;
75 IntegralEvaluator2 *overlap_ptr_;
76 IntegralEvaluator2 *overlap_1der_ptr_;
77 IntegralEvaluator2 *kinetic_ptr_;
78 IntegralEvaluator2 *kinetic_1der_ptr_;
79 IntegralEvaluator2 *nuclear_ptr_;
80 IntegralEvaluator2 *nuclear_1der_ptr_;
81 IntegralEvaluator2 *hcore_ptr_;
82 IntegralEvaluator2 *hcore_1der_ptr_;
83 Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;
92 int order, IntegralEvaluatorFactory, std::string,
bool);
95 double *buffer() {
return buff_; }
96 void overlap(
int ish,
int jsh);
97 void overlap_1der(
int ish,
int jsh,
98 Chemistry_QC_GaussianBasis_DerivCenters &dc);
99 void kinetic(
int ish,
int jsh);
100 void kinetic_1der(
int ish,
int jsh,
101 Chemistry_QC_GaussianBasis_DerivCenters &dc);
102 void nuclear(
int ish,
int jsh);
103 void nuclear_1der(
int ish,
int jsh,
104 Chemistry_QC_GaussianBasis_DerivCenters &dc);
105 void hcore(
int ish,
int jsh);
106 void hcore_1der(
int ish,
int jsh,
107 Chemistry_QC_GaussianBasis_DerivCenters &dc);