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#include <chemistry/qc/scf/scf.h>
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#include <chemistry/qc/mbpt/mbpt.h>
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#include <chemistry/qc/mbptr12/linearr12.h>
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#include <chemistry/qc/mbptr12/vxb_eval.h>
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//#include <chemistry/qc/mbptr12/vxb_eval.h>
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#include <chemistry/qc/mbptr12/r12int_eval.h>
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#include <chemistry/qc/mbptr12/vxb_eval_info.h>
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#include <chemistry/qc/mbptr12/mp2r12_energy.h>
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#include <chemistry/qc/mbptr12/twobodygrid.h>
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Ref<MP2R12Energy> r12ap_energy_;
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Ref<MP2R12Energy> r12b_energy_;
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Ref<GaussianBasisSet> aux_basis_;
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Ref<GaussianBasisSet> aux_basis_; // This is the auxiliary basis set (ABS)
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Ref<GaussianBasisSet> vir_basis_; // This is the virtuals basis set (VBS)
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Ref<SCVector> epair_0_, epair_1_; // Singlet/triplet pair energies if spin-adapted
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// Alpha-beta/alpha-alpha pair energies if spin-orbital
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Ref<TwoBodyGrid> twopdm_grid_aa_; // The set of 2 particle positions on which to compute values of alpha-alpha 2-PDM
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Ref<TwoBodyGrid> twopdm_grid_ab_; // The set of 2 particle positions on which to compute values of alpha-beta 2-PDM
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#define ref_to_mp2r12_acc_ 100.0
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double mp2_corr_energy_;
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double r12_corr_energy_;
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LinearR12::StandardApproximation stdapprox_;
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LinearR12::ABSMethod abs_method_;
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R12IntEvalInfo::StoreMethod r12ints_method_;
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std::string r12ints_file_;
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void init_variables_();
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// This checks if the integral factory is suitable for R12 calculations
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void check_integral_factory_();
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/* calculate the MP2-R12 energy in std approximations A and A' */
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// calculate the MP2-R12 energy in std approximations A and A'
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void compute_energy_a_();
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/** The KeyVal constructor.
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<dt><tt>gbc</tt><dd> This boolean specifies whether Generalized Brillouin
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Condition (GBC) is assumed to hold. The default is "true". This keyword is
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only valid if stdapprox=A'.
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The effect of setting this keyword to true is rather small --
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hence it is not recommended to use this keyword.
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<dt><tt>ebc</tt><dd> This boolean specifies whether Extended Brillouin
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Condition (EBC) is assumed to hold. The default is "true". This keyword
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is only valid if stdapprox=A'.
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The effect of setting this keyword to true is rather small --
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hence it is not recommended to use this keyword.
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<dt><tt>stdapprox</tt><dd> This gives a string that must take on one
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of the values below. The default is A.
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of the values below. The default is A'.
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<dt><tt>A</tt><dd> Use second order M\o{}ller-Plesset perturbation theory
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<dt><tt>A</tt><dd> Use second order Møller-Plesset perturbation theory
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with linear R12 terms in standard approximation A (MP2-R12/A).
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Only energies can be computed with the MP2-R12/A method.
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<dt><tt>A'</tt><dd> Use second order M\o{}ller-Plesset perturbation theory
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<dt><tt>A'</tt><dd> Use second order Møller-Plesset perturbation theory
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with linear R12 terms in standard approximation A' (MP2-R12/A').
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This will cause MP2-R12/A energies to be computed also.
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Only energies can be computed with the MP2-R12/A' method.
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<dt><tt>B</tt><dd> Use second order M\o{}ller-Plesset perturbation theory
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<dt><tt>B</tt><dd> Use second order Møller-Plesset perturbation theory
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with linear R12 terms in standard approximation B.
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This method is not implemented yet.
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<dt><tt>spinadapted</tt><dd> This specifies whether to compute spin-adapted
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<dt><tt>spinadapted</tt><dd> This boolean specifies whether to compute spin-adapted
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or spin-orbital pair energies. Default is to compute spin-adapted energies.
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<dt><tt>aux_basis</tt><dd> This specifies the auxiliary basis to be used for the resolution
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of the identity. Default is to use the same basis as for the orbital expansion.
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<dt><tt>vir_basis</tt><dd> This specifies the basis to be used for the virtual orbitals.
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Default is to use the same basis as for the orbital expansion.
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<dt><tt>include_mp1</tt><dd> This specifies whether to compute MP1 correction to
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the MP2 and MP2-R12 energies. This option only has effect if vir_basis is not the same as basis.
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MP1 correction is a perturbative estimate of the difference between the HF energy computed
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in vir_basis and basis. Usually, it is a very poor estimate -- therefore this keyword should
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be avoided by non-experts. Default is false.
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<dt><tt>abs_method</tt><dd> This string specifies whether the old ABS method, introduced
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by Klopper and Samson, or the new ABS variant, CABS, introduced by Valeev, should be used.
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Valid values are "ABS" (Klopper and Samson), "ABS+", "CABS", and "CABS+", where the "+" labels
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a method where the union of OBS and ABS is used to construct the RI basis. The default is "ABS".
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The default in 2.3.0 and later will be "CABS+".
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<dt><tt>lindep_tol</tt><dd> The tolerance used to detect linearly
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dependent basis functions in the RI basis set.
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The precise meaning depends on the
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orthogonalization method. The default value is 1e-8.
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<dt><tt>r12ints</tt><dd> This specifies how to store transformed MO integrals.
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Valid values are:
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<dt><tt>mem-posix</tt><dd> Store integrals in memory for single-pass situations
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and in a binary file on task 0's node using POSIX I/O for multipass situations.
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<tt>posix</tt> is usually less efficient than <tt>mpi</tt> for distributed
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parallel multipass runs since the I/O is performed by one task only. However, this method guaranteed to
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parallel multipass runs since the I/O is performed by one task only. However, this method is guaranteed to
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work in all types of environments, hence <tt>mem-posix</tt> is the default.
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<dt><tt>posix</tt><dd> Store integrals in a binary file on task 0's node using POSIX I/O.
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If user wishes to use MPI-I/O, pending its availability, for higher parallel efficiency,
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<tt>r12ints</tt> should be explicitly set to <tt>mem-mpi</tt>.
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<dt><tt>r12ints_file</tt><dd> This specifies which file to use to store transformed
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MO integrals if <tt>r12ints=posix-io</tt> or <tt>r12ints=mpi-io</tt> is used.
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Default is "./<inputbasename>.r12ints.dat", where <inputbasename> is the name of the input
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<dt><tt>r12ints_file</tt><dd> This specifies the prefix for the transformed
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MO integrals file if <tt>r12ints</tt> is set to <tt>posix</tt>, <tt>mpi</tt>, <tt>mem-posix</tt>
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or <tt>mem-mpi</tt> is used.
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Default is "./<i>inputbasename</i>.r12ints", where <i>inputbasename</i> is the name of the input
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file without ".in". If MPI-I/O is used then it is user's responsibility to ensure
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that the file resides on a file system that supports MPI-I/O.
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<dt><tt>twopdm_grid_aa</tt><dd> This optional keyword specifies a TwoBodyGrid object which to
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use for coordinates at which to compute alpha-alpha part of 2-PDM.
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<dt><tt>twopdm_grid_ab</tt><dd> This optional keyword specifies a TwoBodyGrid object which to
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use for coordinates at which to compute alpha-beta part of 2-PDM.
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MBPT2_R12(const Ref<KeyVal>&);
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void save_data_state(StateOut&);
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Ref<GaussianBasisSet> aux_basis() const;
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Ref<GaussianBasisSet> vir_basis() const;
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LinearR12::ABSMethod abs_method() const;
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LinearR12::StandardApproximation stdapprox() const;
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bool spinadapted() const;
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R12IntEvalInfo::StoreMethod r12ints_method() const;
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char* r12ints_file() const;
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const std::string& r12ints_file() const;
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double corr_energy();
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double r12_corr_energy();
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src/lib/chemistry/qc/mbptr12/mbptr12.h
