CCR12 is the base class for CC and CC-R12 methods. More...
#include <chemistry/qc/ccr12/ccr12.h>
Inheritance diagram for sc::CCR12:
Public Member Functions | |
| CCR12 (StateIn &) | |
| CCR12 (const Ref< KeyVal > &) | |
| CCR12_Info * | info () const |
| const Ref< R12WavefunctionWorld > & | r12world () const |
| const Ref< R12IntEval > & | r12eval () const |
| Ref< SCF > | ref () |
| Return this object wrapped up in a Ref smart pointer. | |
| int | spin_polarized () |
| Return 1 if the alpha density is not equal to the beta density. | |
| RefSymmSCMatrix | density () |
| Returns the SO density. | |
| int | nelectron () |
| Returns the number of electrons. | |
| void | obsolete () |
| Marks all results as being out of date. | |
| int | value_implemented () const |
Protected Member Functions | |
| void | compute () |
| Recompute at least the results that have compute true and are not already computed. | |
| void | print_theory () |
| void | print_iteration_header (std::string) |
| void | print_iteration_footer () |
| void | print_iteration (int, double, double, double, double) |
| void | print_iteration_header_short (std::string) |
| void | print_iteration_footer_short () |
| void | print_iteration_short (int, double, double, double) |
| void | print_correction (double, double, std::string) |
| void | print (std::ostream &) const |
| Print information about the object. | |
| void | print_timing (double, std::string) |
Static Protected Member Functions | |
| static double | ref_to_ccr12_acc () |
Protected Attributes | |
| Ref< ThreadGrp > | thrgrp_ |
| Ref< MessageGrp > | msggrp_ |
| Ref< MemoryGrp > | mem_ |
| Ref< R12IntEval > | r12eval_ |
| Ref< R12WavefunctionWorld > | r12world_ |
| Ref< SCF > | reference_ |
| CCR12_Info * | ccr12_info_ |
| int | nfzc_ |
| int | nfzv_ |
| long | worksize_ |
| long | memorysize_ |
| bool | rhf_ |
| int | maxiter_ |
| int | tilesize_forced_ |
| Ref< RegionTimer > | timer_ |
| std::string | theory_ |
| std::string | perturbative_ |
| double | ccthresh_ |
| int | ndiis_ |
| int | diis_start_ |
Detailed Description
CCR12 is the base class for CC and CC-R12 methods.
Member Function Documentation
| void sc::CCR12::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::CCSD, sc::CCSD_R12, sc::CCSDPR12, sc::CCSDT, and sc::CCSDTQ.
| void sc::CCR12::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::Wavefunction.
| Ref<SCF> sc::CCR12::ref | ( | ) | [inline] |
Return this object wrapped up in a Ref smart pointer.
This member is mainly a convenience function for the Python MPQC interface.
Reimplemented from sc::DescribedClass.
| int sc::CCR12::value_implemented | ( | ) | const [inline, virtual] |
- Returns:
- 1 (value implemented) or 0 (value not implemented, default). Must be overridden for the class to be useful.
Reimplemented from sc::Function.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/ccr12/ccr12.h