CI::Options Struct Reference

#include <ci.h>

Public Member Functions
	Options ()
	Initializes all the fields to sane values. More...

Public Attributes
int	use_random_orbitals
int	use_lowdin_orbitals
int	no_of_core_electrons
int	use_random_starting_guess
ergo_real	convergence_threshold
ergo_real	initial_step_length
int	max_no_of_iterations
ergo_real	shift
int	use_energy_diff_limit
ergo_real	energy_diff_limit

Constructor & Destructor Documentation

CI::Options::Options ( )

inline

Initializes all the fields to sane values.

Member Data Documentation

ergo_real CI::Options::convergence_threshold

ergo_real CI::Options::energy_diff_limit

Referenced by do_CI().

ergo_real CI::Options::initial_step_length

int CI::Options::max_no_of_iterations

Referenced by do_CI().

int CI::Options::no_of_core_electrons

ergo_real CI::Options::shift

Referenced by do_CI().

int CI::Options::use_energy_diff_limit

Referenced by do_CI().

int CI::Options::use_lowdin_orbitals

Referenced by do_CI().

int CI::Options::use_random_orbitals

Referenced by do_CI().

int CI::Options::use_random_starting_guess

Referenced by do_CI().

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

• source/ci/ci.h