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>
61class MBPT2_R12:
public MBPT2 {
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;
static std::ostream & out0()
Return an ostream that writes from node 0.
MBPT2_R12(const Ref< KeyVal > &)
The KeyVal constructor.
void compute()
Recompute at least the results that have compute true and are not already computed.
int value_implemented() const
Information about the availability of values, gradients, and hessians.
RefSymmSCMatrix density()
Returns the SO density.
void obsolete()
Marks all results as being out of date.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.
Definition mp2r12_energy.h:45
Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.
Definition vxb_eval_info.h:53
StoreMethod
Describes the method of storing transformed MO integrals. See MBPT2_R12.
Definition vxb_eval_info.h:58
R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories.
Definition r12int_eval.h:46
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:261
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61