struct for running a protocol of subsequently tightening precision More...
#include <SCFProtocol.h>
Public Member Functions | |
| SCFProtocol (World &w, const CalculationParameters ¶m) | |
| bool | approx (const double a, const double b) const |
| compare two positive doubles to be equal More... | |
| bool | finished () const |
| void | infer_thresholds (const double prec) |
| infer thresholds starting from a target precision More... | |
| void | initialize () |
| SCFProtocol & | operator++ () |
| go to the next level More... | |
Public Attributes | |
| bool | converged |
| flag if protocol has converged More... | |
| double | current_prec |
| current precision More... | |
| double | dconv |
| density convergence of SCF calculations More... | |
| double | econv |
| energy convergence of SCF calculations More... | |
| double | end_prec |
| final precision More... | |
| double | start_prec |
| starting precision, typically 1.e-4 More... | |
| double | thresh |
| numerical precision of representing functions More... | |
| double | user_dconv |
| density convergence provided by user More... | |
| World & | world |
Detailed Description
struct for running a protocol of subsequently tightening precision
Constructor & Destructor Documentation
◆ SCFProtocol()
|
inline |
References param, and user_dconv.
Member Function Documentation
◆ approx()
|
inline |
compare two positive doubles to be equal
References a, std::abs(), and b.
Referenced by infer_thresholds().
◆ finished()
|
inline |
References converged.
Referenced by madness::Nemo::compute_all_cphf().
◆ infer_thresholds()
|
inline |
infer thresholds starting from a target precision
References approx(), current_prec, dconv, econv, end_prec, thresh, and user_dconv.
Referenced by initialize(), and operator++().
◆ initialize()
|
inline |
References converged, current_prec, dconv, econv, end_prec, infer_thresholds(), madness::print(), madness::World::rank(), start_prec, thresh, madness::wall_time(), and world.
Referenced by madness::Nemo::compute_all_cphf().
◆ operator++()
|
inline |
go to the next level
References converged, current_prec, end_prec, and infer_thresholds().
Member Data Documentation
◆ converged
| bool madness::SCFProtocol::converged |
flag if protocol has converged
Referenced by finished(), initialize(), and operator++().
◆ current_prec
| double madness::SCFProtocol::current_prec |
current precision
Referenced by madness::Nemo::compute_all_cphf(), infer_thresholds(), initialize(), and operator++().
◆ dconv
| double madness::SCFProtocol::dconv |
density convergence of SCF calculations
Referenced by infer_thresholds(), initialize(), madness::Nemo::solve(), and madness::Nemo::solve_cphf().
◆ econv
| double madness::SCFProtocol::econv |
energy convergence of SCF calculations
Referenced by infer_thresholds(), initialize(), and madness::Nemo::solve().
◆ end_prec
| double madness::SCFProtocol::end_prec |
final precision
Referenced by madness::Nemo::compute_all_cphf(), infer_thresholds(), initialize(), and operator++().
◆ start_prec
| double madness::SCFProtocol::start_prec |
starting precision, typically 1.e-4
Referenced by initialize().
◆ thresh
| double madness::SCFProtocol::thresh |
numerical precision of representing functions
Referenced by infer_thresholds(), and initialize().
◆ user_dconv
| double madness::SCFProtocol::user_dconv |
density convergence provided by user
Referenced by SCFProtocol(), and infer_thresholds().
◆ world
| World& madness::SCFProtocol::world |
Referenced by initialize().
The documentation for this class was generated from the following file:
