NAME
sc::MBPT2_R12 -
The MBPT2_R12 class implements several linear R12 second-order
perturbation theory methods.
SYNOPSIS
#include <mbptr12.h>
Inherits sc::MBPT2.
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
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 ()
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Marks all results as being out of date.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.
Detailed Description
The MBPT2_R12 class implements several linear R12 second-order
perturbation theory methods.
Constructor & Destructor Documentation
sc::MBPT2_R12::MBPT2_R12 (const Ref< KeyVal > &)
The KeyVal constructor. .IP "gbc" 1c 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.
ebc
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.
stdapprox
This gives a string that must take on one of the values below. The
default is A’.
A Use second order Moller-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 Moller-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 Moller-Plesset perturbation theory with linear R12
terms in standard approximation B. This method is not implemented
yet.
spinadapted
This boolean 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.
vir_basis
This specifies the basis to be used for the virtual orbitals.
Default is to use the same basis as for the orbital expansion.
include_mp1
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.
abs_method
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+’.
lindep_tol
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.
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 is 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 for MP2-R12/A and MP2-R12/A’ methods. 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 the prefix for the transformed MO integrals file if
r12ints is set to posix, mpi, mem-posix or mem-mpi is used. Default
is ’./<i>inputbasename</i>.r12ints’, 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.
twopdm_grid_aa
This optional keyword specifies a TwoBodyGrid object which to use
for coordinates at which to compute alpha-alpha part of 2-PDM.
twopdm_grid_ab
This optional keyword specifies a TwoBodyGrid object which to use
for coordinates at which to compute alpha-beta part of 2-PDM.
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.
int sc::MBPT2_R12::value_implemented () const [virtual]
Information about the availability of values, gradients, and hessians.
Reimplemented from sc::MBPT2.
Author
Generated automatically by Doxygen for MPQC from the source code.