28 #ifndef _chemistry_qc_mbptr12_mbptr12_h
29 #define _chemistry_qc_mbptr12_mbptr12_h
36 #include <util/misc/compute.h>
37 #include <util/group/memory.h>
38 #include <util/group/message.h>
39 #include <util/group/thread.h>
40 #include <chemistry/qc/basis/obint.h>
41 #include <chemistry/qc/basis/tbint.h>
42 #include <chemistry/qc/scf/scf.h>
43 #include <chemistry/qc/mbpt/mbpt.h>
44 #include <chemistry/qc/mbptr12/linearr12.h>
46 #include <chemistry/qc/mbptr12/r12int_eval.h>
47 #include <chemistry/qc/mbptr12/vxb_eval_info.h>
48 #include <chemistry/qc/mbptr12/mp2r12_energy.h>
49 #include <chemistry/qc/mbptr12/twobodygrid.h>
79 #define ref_to_mp2r12_acc_ 100.0
81 double mp2_corr_energy_;
82 double r12_corr_energy_;
83 LinearR12::StandardApproximation stdapprox_;
84 LinearR12::ABSMethod abs_method_;
86 std::string r12ints_file_;
92 void init_variables_();
95 void check_integral_factory_();
98 void compute_energy_a_();
228 LinearR12::ABSMethod abs_method()
const;
229 LinearR12::StandardApproximation stdapprox()
const;
230 bool spinadapted()
const;
232 const std::string& r12ints_file()
const;
234 double corr_energy();
235 double r12_corr_energy();
240 int gradient_implemented()
const;