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sc::MBPT2(3)			     MPQC			  sc::MBPT2(3)

NAME
       sc::MBPT2 - The MBPT2 class implements several second-order
       perturbation theory methods.

SYNOPSIS
       #include	<mbpt.h>

       Inherits	sc::Wavefunction.

       Inherited by sc::MBPT2_R12.

   Public Member Functions
       MBPT2 (StateIn &)
       MBPT2 (const Ref< KeyVal	> &)
	   The KeyVal constructor.
       void save_data_state (StateOut &)
	   Save	the base classes (with save_data_state)	and the	members	in the
	   same	order that the StateIn CTOR initializes	them.
       Ref< SCF	> ref ()
       double ref_energy ()
       double corr_energy ()
       RefSCVector ref_energy_gradient ()
       RefSCVector corr_energy_gradient	()
       int nelectron ()
	   Returns the number of electrons.
       int nfzcore () const
       int nfzvirt () const
       RefSymmSCMatrix density ()
	   Returns the SO density.
       int spin_polarized ()
	   Return 1 if the alpha density is not	equal to the beta density.
       int gradient_implemented	() const
       int value_implemented ()	const
	   Information about the availability of values, gradients, and
	   hessians.
       void symmetry_changed ()
	   Call	this if	you have changed the molecular symmetry	of the
	   molecule contained by this MolecularEnergy.
       void obsolete ()
	   Marks all results as	being out of date.
       void print (std::ostream	&o=ExEnv::out0()) const
	   Print information about the object.

   Protected Member Functions
       void init_variables ()
       void compute ()
	   Recompute at	least the results that have compute true and are not
	   already computed.
       void eigen (RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix
	   &occs)
       void compute_hsos_v1 ()
       distsize_t compute_v2_memory (int ni, int nfuncmax, int nbfme, int
	   nshell, int ndocc, int nsocc, int nvir, int nproc)
       void compute_hsos_v2 ()
       void compute_hsos_v2_lb ()
       int compute_cs_batchsize	(size_t	mem_static, int	nocc_act)
       distsize_t compute_cs_dynamic_memory (int ni, int nocc_act)
       int make_cs_gmat	(RefSymmSCMatrix &Gmat,	double *DPmat)
       int make_cs_gmat_new (RefSymmSCMatrix &Gmat, const RefSymmSCMatrix
	   &DPmat)
       void form_max_dens (double *DPmat, signed char *maxp)
       int init_cs_gmat	()
       void done_cs_gmat ()
       int make_g_d_nor	(RefSymmSCMatrix &Gmat,	double *DPmat, const double
	   *mgdbuff)
       void cs_cphf (double **scf_vector, double *Laj, double *eigval,
	   RefSCMatrix &P2aj)
       void s2pdm_contrib (const double	*intderbuf, double *PHF, double	*P2AO,
	   double **hf_ginter, double **ginter)
       void hcore_cs_grad (double *PHF,	double *PMP2, double **hf_ginter,
	   double **ginter)
       void overlap_cs_grad (double *WHF, double *WMP2,	double **hf_ginter,
	   double **ginter)
       void compute_cs_grad ()

   Protected Attributes
       Ref< SCF	> reference_
       Ref< MemoryGrp >	mem
       int nfzc
       int nfzv
       size_t mem_alloc
       double cphf_epsilon_
       int eliminate_in_gmat_
       const double * intbuf_
       Ref< TwoBodyInt > tbint_
       Ref< TwoBodyInt > * tbints_
       Ref< TwoBodyDerivInt > *	tbintder_
       int nbasis
       int noso
       Ref< MessageGrp > msg_
       int nvir
       int nocc
       int nsocc
       Ref< ThreadGrp >	thr_
       int dynamic_
       double print_percent_
       int max_norb_
       int * symorb_irrep_
       int * symorb_num_
       char * method_
       char * algorithm_
       int do_d1_
       int do_d2_
       int nfuncmax
       double hf_energy_
       RefSCVector hf_gradient_
       double restart_ecorr_
       int restart_orbital_v1_
       int restart_orbital_memgrp_

   Additional Inherited	Members
Detailed Description
       The MBPT2 class implements several second-order perturbation theory
       methods.

Constructor & Destructor Documentation
   sc::MBPT2::MBPT2 (const Ref<	KeyVal > &)
       The KeyVal constructor.

       reference
	   This	gives the reference wavefunction. It must be an	object of type
	   CLSCF for closed-shell molecules and	HSOSSCF	for open-shell
	   molecules. The is no	default.

       nfzc
	   The number of frozen	core orbitals. The default is 0. If no atoms
	   have	an atomic number greater than 30, then the number of orbitals
	   to be frozen	can be automatically determined	by specifying nfzc =
	   auto.

       nfzv
	   The number of frozen	virtual	orbitals. The default is 0.

       memory
	   The amount of memory, in bytes, that	each processor may use.

       method
	   This	gives a	string that must take on one of	the values below. The
	   default is mp for closed-shell systems and zapt for open-shell
	   systems.

       mp  Use M/ller-Plesset perturbation theory. This	is only	valid for
	   closed-shell	systems. Energies and gradients	can be computed	with
	   this	method.

       opt1
	   Use the OPT1	variant	of open-shell perturbation theory. Only
	   energies can	be computed for	open-shell systems.

       opt2
	   Use the OPT2	variant	of open-shell perturbation theory. Only
	   energies can	be computed for	open-shell systems.

       zapt
	   Use the ZAPT	variant	of open-shell perturbation theory. Only
	   energies can	be computed for	open-shell systems.

       algorithm
	   This	gives a	string that must take on one of	the values given
	   below. The default is memgrp	for closed-shell systems. For open-
	   shell systems v1 is used for	a small	number of processors and v2 is
	   used	otherwise.

       memgrp
	   Use the distributed shared memory algorithm (which uses a MemoryGrp
	   object). This is only valid for MP2 energies	and gradients.

       v1  Use algorithm V1. Only energies can be computed. The	maximum	number
	   of processors that can be utilized is the number of virtual
	   orbitals. This algorithm computes few integrals than	the others,
	   but has higher communication	requirements.

       v2  Use algorithm V2. Only energies can be computed. The	maximum	number
	   of processors that can be utilized is the number of shells.

       v2lb
	   Use a modified V2 algorithm that may	compute	more two electron
	   integrals, but may get better load balance on the
	   $O(n_thrm{basis}^5)$	part of	the calculation. Only energies can be
	   computed. This is recommended only for computations involving large
	   molecules (where the	transformation is dominant) on very many
	   processors (approaching the number of shells).

       The v1 and v2 algorithms	are discussed in Ida M.	B. Nielsen and Edward
       T. Seidl, J. Comp. Chem.	16, 1301 (1995). The memgrp algorithm is
       discussed in Ida	M. B. Nielsen, Chem. Phys. Lett. 255, 210 (1996).

       memorygrp
	   A MemoryGrp object is used by the memgrp algorithm. If this is not
	   given the program will try to find an appropriate default.

Member Function	Documentation
   void	sc::MBPT2::compute () [protected],  [virtual]
       Recompute at least the results that have	compute	true and are not
       already computed. This should only be called by Result's	members.

       Implements sc::Compute.

       Reimplemented in	sc::MBPT2_R12.

   void	sc::MBPT2::obsolete () [virtual]
       Marks all results as being out of date. Any subsequent access to
       results will cause Compute::compute() to	be called.

       Reimplemented from sc::Compute.

       Reimplemented in	sc::MBPT2_R12.

   void	sc::MBPT2::save_data_state (StateOut &)	[virtual]
       Save the	base classes (with save_data_state) and	the members in the
       same order that the StateIn CTOR	initializes them. This must be
       implemented by the derived class	if the class has data.

       Reimplemented from sc::MolecularEnergy.

       Reimplemented in	sc::MBPT2_R12.

   void	sc::MBPT2::symmetry_changed () [virtual]
       Call this if you	have changed the molecular symmetry of the molecule
       contained by this MolecularEnergy.

       Reimplemented from sc::MolecularEnergy.

   int sc::MBPT2::value_implemented () const [virtual]
       Information about the availability of values, gradients,	and hessians.

       Reimplemented from sc::Function.

       Reimplemented in	sc::MBPT2_R12.

Author
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Mon Jul	3 2017			  sc::MBPT2(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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