#include <mbptr12.h>
Inheritance diagram for sc::MBPT2_R12:
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Marks all results as being out of date.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. |
The KeyVal constructor.
gbc
ebc
stdapprox
A
A'
B
spinadapted
aux_basis
vir_basis
include_mp1
abs_method
lindep_tol
r12ints
mem-posix
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
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
mem-mpi
is the preferred choice in distributed environments which have MPI-I/O available.
mpi
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
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
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
twopdm_grid_ab
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::save_data_state | ( | StateOut & | ) | [virtual] |
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.
int sc::MBPT2_R12::value_implemented | ( | ) | const [virtual] |
Information about the availability of values, gradients, and hessians.
Reimplemented from sc::MBPT2.