MADNESS 0.10.1
Public Member Functions | Static Public Member Functions | Public Attributes | List of all members
madness::write_test_input Struct Reference

will write a test input and remove it from disk upon destruction More...

#include <write_test_input.h>

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Public Member Functions

 write_test_input ()
 
 write_test_input (const CalculationParameters &param, const std::string &mol="lih")
 
 ~write_test_input ()
 
std::string filename () const
 

Static Public Member Functions

static std::ostream & write_molecule_to_test_input (std::string mol, std::ostream &of)
 
static std::ostream & write_to_test_input (const std::string groupname, const QCCalculationParametersBase *param, std::ostream &of)
 

Public Attributes

double eprec = 1.e-3
 
std::string filename_
 
bool keepfile =false
 

Detailed Description

will write a test input and remove it from disk upon destruction

Constructor & Destructor Documentation

◆ write_test_input() [1/2]

madness::write_test_input::write_test_input ( )
inline

◆ write_test_input() [2/2]

madness::write_test_input::write_test_input ( const CalculationParameters param,
const std::string &  mol = "lih" 
)
inline

◆ ~write_test_input()

madness::write_test_input::~write_test_input ( )
inline

References filename_, and keepfile.

Member Function Documentation

◆ filename()

std::string madness::write_test_input::filename ( ) const
inline

References filename_.

◆ write_molecule_to_test_input()

static std::ostream & madness::write_test_input::write_molecule_to_test_input ( std::string  mol,
std::ostream &  of 
)
inlinestatic

◆ write_to_test_input()

static std::ostream & madness::write_test_input::write_to_test_input ( const std::string  groupname,
const QCCalculationParametersBase param,
std::ostream &  of 
)
inlinestatic

References param.

Referenced by write_test_input(), and madness::TDHF::test().

Member Data Documentation

◆ eprec

double madness::write_test_input::eprec = 1.e-3

◆ filename_

std::string madness::write_test_input::filename_

◆ keepfile

bool madness::write_test_input::keepfile =false

Referenced by ~write_test_input().


The documentation for this struct was generated from the following file: