sc::MBPT2_R12 Class Reference

The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods. More...

#include <mbptr12.h>

Inheritance diagram for sc::MBPT2_R12:

[legend]Collaboration diagram for sc::MBPT2_R12:

[legend]List of all members.

Public Member Functions
	MBPT2_R12 (StateIn &)
	MBPT2_R12 (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< GaussianBasisSet >	aux_basis () const
LinearR12::StandardApproximation	stdapprox () const
bool	spinadapted () const
R12IntEvalInfo::StoreMethod	r12ints_method () const
char *	r12ints_file () const
double	corr_energy ()
double	r12_corr_energy ()
RefSymmSCMatrix	density ()
	Returns the SO density.
void	obsolete ()
	Marks all results as being out of date.
int	gradient_implemented () const
int	value_implemented () const
	Information about the availability of values, gradients, and hessians.
void	print (std::ostream &o=ExEnv::out0()) const
	Print information about the object.
Protected Member Functions
void	compute ()
	Recompute at least the results that have compute true and are not already computed.

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Detailed Description

The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods.

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Constructor & Destructor Documentation

sc::MBPT2_R12::MBPT2_R12 (  const Ref< KeyVal > &   )

The KeyVal constructor. stdapprox This gives a string that must take on one of the values below. The default is A. A Use second order Møller-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. A' Use second order Møller-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. B Use second order Møller-Plesset perturbation theory with linear R12 terms in standard approximation B. This method is not implemented yet. spinadapted This specifies whether to compute spin-adapted or spin-orbital pair energies. Default is to compute spin-adapted energies. aux_basis 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. r12ints This specifies how to store transformed MO integrals. Valid values are: mem-posix 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. posix is usually less efficient than mpi for distributed parallel multipass runs since the I/O is performed by one task only. However, this method guaranteed to work in all types of environments, hence mem-posix is the default. posix Store integrals in a binary file on task 0's node using POSIX I/O. This method is different from mem-posix in that it forces the integrals out to disk even if they could be stored in memory. posix should only be used for benchmarking and testing purposes. mem-mpi 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. mem-mpi is the preferred choice in distributed environments which have MPI-I/O available. mpi Store integrals in a binary file using MPI-I/O. This method is different from mem-mpi in that it forces the integrals out to disk even if they could be stored in memory. mpi should only be used for benchmarking and testing purposes. mem Store integrals in memory. Can only be used with single-pass transformations. This method should only be used for testing purposes If r12ints is not specified, then mem-posix method will be used. If user wishes to use MPI-I/O, pending its availability, for higher parallel efficiency, r12ints should be explicitly set to mem-mpi. r12ints_file This specifies which file to use to store transformed MO integrals if r12ints=posix-io or r12ints=mpi-io is used. Default is ./inputbasename.r12ints.dat, where inputbasename 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.

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Member Function Documentation

void sc::MBPT2_R12::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. Reimplemented from sc::MBPT2.

void sc::MBPT2_R12::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::MBPT2.

void sc::MBPT2_R12::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::MBPT2.

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The documentation for this class was generated from the following file:

• mbptr12.h

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