madness::write_test_input Struct Reference

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

#include <write_test_input.h>

Collaboration diagram for madness::write_test_input:

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

References filename_, param, write_molecule_to_test_input(), and write_to_test_input().

~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_.

Referenced by main(), nuclear_anchor_test(), run_all_calculations(), test_fock(), test_nemo(), test_read_restartaodata(), and test_read_restartdata().

write_molecule_to_test_input()

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

inlinestatic

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

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

Referenced by write_test_input::write_test_input().

filename_

std::string madness::write_test_input::filename_

Referenced by write_test_input(), write_test_input::write_test_input(), write_test_input::~write_test_input(), ~write_test_input(), write_test_input::filename(), and filename().

keepfile

bool madness::write_test_input::keepfile =false

Referenced by ~write_test_input().

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

• madness/chem/write_test_input.h