51 use_lowdin_orbitals(0),
52 no_of_core_electrons(0),
53 use_random_starting_guess(0),
54 convergence_threshold(1e-4),
55 initial_step_length(0.01),
56 max_no_of_iterations(30),
58 use_energy_diff_limit(0),
59 energy_diff_limit(10.0)
ergo_real energy_diff_limit
Definition: ci.h:47
int max_no_of_iterations
Definition: ci.h:44
double ergo_real
Definition: realtype.h:53
ergo_real shift
Definition: ci.h:45
int do_CI(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const CI::Options &options, const ergo_real *S, const ergo_real *h_AO, const ergo_real *F_a, const ergo_real *F_b, int n_el_a, int n_el_b, ergo_real nuclearEnergy, ergo_real HF_energy)
Definition: ci.cc:4225
int use_random_orbitals
Definition: ci.h:38
int use_lowdin_orbitals
Definition: ci.h:39
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
int use_energy_diff_limit
Definition: ci.h:46
int use_random_starting_guess
Definition: ci.h:41
Options()
Initializes all the fields to sane values.
Definition: ci.h:50
Definition: basisinfo.h:111
ergo_real initial_step_length
Definition: ci.h:43
ergo_real convergence_threshold
Definition: ci.h:42
int no_of_core_electrons
Definition: ci.h:40