source: ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/mbptr12.h@ 41bd14

//
// mbptr12.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifndef _chemistry_qc_mbptr12_mbptr12_h
#define _chemistry_qc_mbptr12_mbptr12_h

#ifdef __GNUC__
#pragma interface
#endif

#include <string>
#include <util/misc/compute.h>
#include <util/group/memory.h>
#include <util/group/message.h>
#include <util/group/thread.h>
#include <chemistry/qc/basis/obint.h>
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/scf/scf.h>
#include <chemistry/qc/mbpt/mbpt.h>
#include <chemistry/qc/mbptr12/linearr12.h>
//#include <chemistry/qc/mbptr12/vxb_eval.h>
#include <chemistry/qc/mbptr12/r12int_eval.h>
#include <chemistry/qc/mbptr12/vxb_eval_info.h>
#include <chemistry/qc/mbptr12/mp2r12_energy.h>
#include <chemistry/qc/mbptr12/twobodygrid.h>

namespace sc {

// //////////////////////////////////////////////////////////////////////////

class R12IntEval;
class R12IntEvalInfo;
class MP2R12Energy;
  
/** The MBPT2_R12 class implements several linear R12 second-order perturbation theory
methods. */
class MBPT2_R12: public MBPT2 {

    Ref<R12IntEval> r12eval_;           // the R12 intermediates evaluator

    /** These are MP2-R12 energy objects for each MP2-R12 method, since several different energies
        can be evaluated with the same set of intermediates */
    Ref<MP2R12Energy> r12a_energy_;
    Ref<MP2R12Energy> r12ap_energy_;
    Ref<MP2R12Energy> r12b_energy_;

    Ref<GaussianBasisSet> aux_basis_;   // This is the auxiliary basis set (ABS)
    Ref<GaussianBasisSet> vir_basis_;   // This is the virtuals basis set (VBS)
    Ref<SCVector> epair_0_, epair_1_;   // Singlet/triplet pair energies if spin-adapted
                                        // Alpha-beta/alpha-alpha pair energies if spin-orbital

    Ref<TwoBodyGrid> twopdm_grid_aa_;     // The set of 2 particle positions on which to compute values of alpha-alpha 2-PDM
    Ref<TwoBodyGrid> twopdm_grid_ab_;     // The set of 2 particle positions on which to compute values of alpha-beta 2-PDM

#define ref_to_mp2r12_acc_ 100.0

    double mp2_corr_energy_;
    double r12_corr_energy_;
    LinearR12::StandardApproximation stdapprox_;
    LinearR12::ABSMethod abs_method_;
    R12IntEvalInfo::StoreMethod r12ints_method_;
    std::string r12ints_file_;
    bool gbc_;
    bool ebc_;
    bool spinadapted_;
    bool include_mp1_;

    void init_variables_();

    // This checks if the integral factory is suitable for R12 calculations
    void check_integral_factory_();

    // calculate the MP2-R12 energy in std approximations A and A'
    void compute_energy_a_();

  protected:
    // implement the Compute::compute() function,
    // overrides MBPT2::compute()
    void compute();

  public:
    MBPT2_R12(StateIn&);
    /** The KeyVal constructor.
        <dl>

        <dt><tt>gbc</tt><dd> This boolean specifies whether Generalized Brillouin
        Condition (GBC) is assumed to hold. The default is "true". This keyword is
        only valid if stdapprox=A'.
        The effect of setting this keyword to true is rather small --
        hence it is not recommended to use this keyword.

        <dt><tt>ebc</tt><dd> This boolean specifies whether Extended Brillouin
        Condition (EBC) is assumed to hold. The default is "true". This keyword
        is only valid if stdapprox=A'.
        The effect of setting this keyword to true is rather small --
        hence it is not recommended to use this keyword.
      
        <dt><tt>stdapprox</tt><dd> This gives a string that must take on one
        of the values below.  The default is A'.

        <dl>

          <dt><tt>A</tt><dd> Use second order M&oslash;ller-Plesset perturbation theory
          with linear R12 terms in standard approximation A (MP2-R12/A).
          Only energies can be computed with the MP2-R12/A method.

          <dt><tt>A'</tt><dd> Use second order M&oslash;ller-Plesset perturbation theory
          with linear R12 terms in standard approximation A' (MP2-R12/A').
          This will cause MP2-R12/A energies to be computed also.
          Only energies can be computed with the MP2-R12/A' method.

          <dt><tt>B</tt><dd> Use second order M&oslash;ller-Plesset perturbation theory
          with linear R12 terms in standard approximation B. 
          This method is not implemented yet.

        </dl>
        

        <dt><tt>spinadapted</tt><dd> This boolean specifies whether to compute spin-adapted
        or spin-orbital pair energies. Default is to compute spin-adapted energies.

        <dt><tt>aux_basis</tt><dd> This specifies the auxiliary basis to be used for the resolution
        of the identity. Default is to use the same basis as for the orbital expansion.

        <dt><tt>vir_basis</tt><dd> This specifies the basis to be used for the virtual orbitals.
        Default is to use the same basis as for the orbital expansion.

        <dt><tt>include_mp1</tt><dd> This specifies whether to compute MP1 correction to
        the MP2 and MP2-R12 energies. This option only has effect if vir_basis is not the same as basis.
        MP1 correction is a perturbative estimate of the difference between the HF energy computed
        in vir_basis and basis. Usually, it is a very poor estimate -- therefore this keyword should
        be avoided by non-experts. Default is false.

        <dt><tt>abs_method</tt><dd> This string specifies whether the old ABS method, introduced
        by Klopper and Samson, or the new ABS variant, CABS, introduced by Valeev, should be used.
        Valid values are "ABS" (Klopper and Samson), "ABS+", "CABS", and "CABS+", where the "+" labels
        a method where the union of OBS and ABS is used to construct the RI basis. The default is "ABS".
        The default in 2.3.0 and later will be "CABS+".

        <dt><tt>lindep_tol</tt><dd> The tolerance used to detect linearly
        dependent basis functions in the RI basis set.
        The precise meaning depends on the
        orthogonalization method.  The default value is 1e-8.

        <dt><tt>r12ints</tt><dd> This specifies how to store transformed MO integrals.
        Valid values are:

        <dl>

          <dt><tt>mem-posix</tt><dd> Store integrals in memory for single-pass situations
          and in a binary file on task 0's node using POSIX I/O for multipass situations.
          <tt>posix</tt> is usually less efficient than <tt>mpi</tt> for distributed
          parallel multipass runs since the I/O is performed by one task only. However, this method is guaranteed to
          work in all types of environments, hence <tt>mem-posix</tt> is the default.

          <dt><tt>posix</tt><dd> Store integrals in a binary file on task 0's node using POSIX I/O.
          This method is different from <tt>mem-posix</tt> in that it forces the integrals out to disk
          even if they could be stored in memory. <tt>posix</tt> should only be used for benchmarking
          and testing purposes.

          <dt><tt>mem-mpi</tt><dd> Store integrals in memory for single-pass situations
          and in a binary file using MPI-I/O for multipass situations. This method
          assumes the availability of MPI-I/O. <tt>mem-mpi</tt> is the preferred choice
          in distributed environments which have MPI-I/O available.

          <dt><tt>mpi</tt><dd> Store integrals in a binary file using MPI-I/O. This method
          is different from <tt>mem-mpi</tt> in that it forces the integrals out to disk
          even if they could be stored in memory. <tt>mpi</tt> should only be used for benchmarking
          and testing purposes.

          <dt><tt>mem</tt><dd> Store integrals in memory. Can only be used with single-pass
          transformations for MP2-R12/A and MP2-R12/A' methods.
          This method should only be used for testing purposes.

        </dl>

        If <tt>r12ints</tt> is not specified, then <tt>mem-posix</tt> method will be used.
        If user wishes to use MPI-I/O, pending its availability, for higher parallel efficiency,
        <tt>r12ints</tt> should be explicitly set to <tt>mem-mpi</tt>.

        <dt><tt>r12ints_file</tt><dd> This specifies the prefix for the transformed
        MO integrals file if <tt>r12ints</tt> is set to <tt>posix</tt>, <tt>mpi</tt>, <tt>mem-posix</tt>
        or <tt>mem-mpi</tt> is used.
        Default is "./<i>inputbasename</i>.r12ints", where <i>inputbasename</i> is the name of the input
        file without ".in". If MPI-I/O is used then it is user's responsibility to ensure
        that the file resides on a file system that supports MPI-I/O.

        <dt><tt>twopdm_grid_aa</tt><dd> This optional keyword specifies a TwoBodyGrid object which to
        use for coordinates at which to compute alpha-alpha part of 2-PDM.

        <dt><tt>twopdm_grid_ab</tt><dd> This optional keyword specifies a TwoBodyGrid object which to
        use for coordinates at which to compute alpha-beta part of 2-PDM.

        </dl> */
    MBPT2_R12(const Ref<KeyVal>&);
    ~MBPT2_R12();

    void save_data_state(StateOut&);

    Ref<GaussianBasisSet> aux_basis() const;
    Ref<GaussianBasisSet> vir_basis() const;
    bool gbc() const;
    bool ebc() const;
    LinearR12::ABSMethod abs_method() const;
    LinearR12::StandardApproximation stdapprox() const;
    bool spinadapted() const;
    R12IntEvalInfo::StoreMethod r12ints_method() const;
    const std::string& r12ints_file() const;

    double corr_energy();
    double r12_corr_energy();

    RefSymmSCMatrix density();

    void obsolete();
    int gradient_implemented() const;
    int value_implemented() const;

    void print(std::ostream&o=ExEnv::out0()) const;
};

}

#endif

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