#include <DFParameters.h>
Public Member Functions | |
| DFParameters () | |
| void | print_params () const |
| void | read (std::istream &f) |
| void | read_file (const std::string &filename) |
| template<typename Archive > | |
| void | serialize (Archive &ar) |
Public Attributes | |
| std::string | archive |
| Name of input archive to read in ground state. More... | |
| double | bohr_rad |
| bohr radius in fm (default: 52917.7211) More... | |
| bool | do_save |
| Whether or not to save after each iteration. Defaults to true. Turn off with 'no_save'. More... | |
| int | job |
| int | k |
| Number of legendre polynomials in scaling basis. More... | |
| bool | kain |
| Turns on KAIN nonlinear solver. More... | |
| bool | Krestricted |
| int | lb_iter |
| How many iterations to load balance (after the initial load balancing) More... | |
| bool | lineplot |
| Whether or not to make lineplots at the end of the job. More... | |
| int | max_iter |
| Maximum number of iterations. More... | |
| double | maxrotn |
| maximum step allowed by kain More... | |
| int | maxsub |
| Sets maximum subspace size for KAIN. More... | |
| int | min_iter |
| minimum number of iterations (default: 2) More... | |
| bool | no_compute |
| If true, will skip all computation. More... | |
| int | nucleus |
| Indicates which nucleus model to use (1 for fermi, anything else for Gaussian) More... | |
| bool | nwchem |
| Indicates archive given is actually an nwchem file for starting the job. More... | |
| bool | restart |
| Indicates this is a restarted DF job. More... | |
| std::string | savefile |
| Gives the file to save the archive each iteration Default: DFrestartdata (in working directory) More... | |
| double | small |
| Minimum length scale to be resolved. More... | |
| double | thresh |
| Accuracy criterion when truncating. More... | |
Constructor & Destructor Documentation
◆ DFParameters()
|
inline |
Member Function Documentation
◆ print_params()
|
inline |
◆ read()
|
inline |
References archive, bohr_rad, do_save, madness::f, job, k, kain, Krestricted, lb_iter, lineplot, MADNESS_EXCEPTION, max_iter, maxrotn, maxsub, min_iter, no_compute, nucleus, nwchem, madness::position_stream(), restart, savefile, small, and thresh.
Referenced by DF::DF(), and read_file().
◆ read_file()
|
inline |
References madness::f, madness::filename, and read().
◆ serialize()
|
inline |
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
References archive, bohr_rad, do_save, job, k, kain, Krestricted, lb_iter, lineplot, max_iter, maxrotn, maxsub, min_iter, no_compute, nucleus, nwchem, restart, savefile, small, and thresh.
Member Data Documentation
◆ archive
| std::string madness::DFParameters::archive |
Name of input archive to read in ground state.
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Referenced by DF::DF(), print_params(), read(), and serialize().
◆ bohr_rad
| double madness::DFParameters::bohr_rad |
bohr radius in fm (default: 52917.7211)
Referenced by DF::make_gaussian_potential(), read(), and serialize().
◆ do_save
| bool madness::DFParameters::do_save |
Whether or not to save after each iteration. Defaults to true. Turn off with 'no_save'.
Referenced by print_params(), read(), serialize(), and DF::solve_occupied().
◆ job
| int madness::DFParameters::job |
Indicates the type of job to do
Values | Job
0 | Dirac Fock on occupied orbitals only (Default)
Add more values here
Referenced by print_params(), read(), serialize(), and DF::solve().
◆ k
| int madness::DFParameters::k |
Number of legendre polynomials in scaling basis.
Referenced by DF::DF(), print_params(), read(), and serialize().
◆ kain
| bool madness::DFParameters::kain |
Turns on KAIN nonlinear solver.
Referenced by DF::iterate(), print_params(), read(), and serialize().
◆ Krestricted
| bool madness::DFParameters::Krestricted |
Calculation should be performed in Kramers-restricted manner (default: false)
Referenced by DF::DF(), DF::diagonalize(), DF::exchange(), DF::iterate(), print_params(), read(), DF::saveDF(), serialize(), and DF::solve_occupied().
◆ lb_iter
| int madness::DFParameters::lb_iter |
How many iterations to load balance (after the initial load balancing)
Referenced by read(), serialize(), and DF::solve_occupied().
◆ lineplot
| bool madness::DFParameters::lineplot |
Whether or not to make lineplots at the end of the job.
Referenced by print_params(), read(), serialize(), and DF::solve().
◆ max_iter
| int madness::DFParameters::max_iter |
Maximum number of iterations.
Referenced by print_params(), read(), serialize(), and DF::solve_occupied().
◆ maxrotn
| double madness::DFParameters::maxrotn |
maximum step allowed by kain
Referenced by DF::iterate(), read(), and serialize().
◆ maxsub
| int madness::DFParameters::maxsub |
Sets maximum subspace size for KAIN.
Referenced by print_params(), read(), serialize(), and DF::solve_occupied().
◆ min_iter
| int madness::DFParameters::min_iter |
minimum number of iterations (default: 2)
Referenced by read(), serialize(), and DF::solve_occupied().
◆ no_compute
| bool madness::DFParameters::no_compute |
If true, will skip all computation.
Referenced by read(), serialize(), and DF::solve().
◆ nucleus
| int madness::DFParameters::nucleus |
Indicates which nucleus model to use (1 for fermi, anything else for Gaussian)
Referenced by print_params(), read(), serialize(), and DF::solve_occupied().
◆ nwchem
| bool madness::DFParameters::nwchem |
Indicates archive given is actually an nwchem file for starting the job.
Referenced by DF::DF(), read(), and serialize().
◆ restart
| bool madness::DFParameters::restart |
Indicates this is a restarted DF job.
Referenced by DF::DF(), read(), and serialize().
◆ savefile
| std::string madness::DFParameters::savefile |
Gives the file to save the archive each iteration Default: DFrestartdata (in working directory)
Referenced by print_params(), read(), DF::saveDF(), and serialize().
◆ small
| double madness::DFParameters::small |
Minimum length scale to be resolved.
Referenced by DF::iterate(), print_params(), read(), serialize(), and DF::solve_occupied().
◆ thresh
| double madness::DFParameters::thresh |
Accuracy criterion when truncating.
Referenced by DF::DF(), DF::diagonalize(), DF::iterate(), print_params(), read(), serialize(), and DF::solve_occupied().
The documentation for this struct was generated from the following file:
