60 use_lowdin_orbitals(0),
61 no_of_core_electrons(0),
62 use_random_starting_guess(0),
63 convergence_threshold(1e-4),
64 initial_step_length(0.01),
65 max_no_of_iterations(100),
67 use_energy_diff_limit(0),
68 energy_diff_limit(10.0)
ergo_real energy_diff_limit
Definition: ci.h:56
int max_no_of_iterations
Definition: ci.h:53
double ergo_real
Definition: realtype.h:69
ergo_real shift
Definition: ci.h:54
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
int use_random_orbitals
Definition: ci.h:47
int use_lowdin_orbitals
Definition: ci.h:48
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
int use_energy_diff_limit
Definition: ci.h:55
int use_random_starting_guess
Definition: ci.h:50
Options()
Initializes all the fields to sane values.
Definition: ci.h:59
Definition: basisinfo.h:112
ergo_real initial_step_length
Definition: ci.h:52
ergo_real convergence_threshold
Definition: ci.h:51
int do_CI(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const CI::Options &options, const Molecule &molecule, 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:2596
Parameters related to integral evaluation.
int no_of_core_electrons
Definition: ci.h:49