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;
Serializes objects that derive from SavableState.
Definition: stateout.h:61
void compute()
Recompute at least the results that have compute true and are not already computed.
A template class that maintains references counts.
Definition: ref.h:332
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization. ...
Definition: matrix.h:261
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
StoreMethod
Describes the method of storing transformed MO integrals. See MBPT2_R12.
Definition: vxb_eval_info.h:58
void obsolete()
Marks all results as being out of date.
Restores objects that derive from SavableState.
Definition: statein.h:70
static std::ostream & out0()
Return an ostream that writes from node 0.
int value_implemented() const
Information about the availability of values, gradients, and hessians.
The MBPT2 class implements several second-order perturbation theory methods.
Definition: mbpt.h:48
The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods...
Definition: mbptr12.h:61
RefSymmSCMatrix density()
Returns the SO density.
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.