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** parameters structure: holds user-specified parameters
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char *dertype; /* derivative level: none, first, etc. */
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char *wfn; /* wavefunction, CASSCF, RASSCF, .. */
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int print_lvl; /* print verbosity level */
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int print_mos; /* print the molecular orbitals ? */
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int rms_grad_convergence;/* convergence, 10^-n, on RMS of orbital grad */
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int tpdm_erase; /* erase twopdm after reading? */
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int lag_file; /* file number for lagrangian */
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int lag_erase; /* erase lagrangian after reading? */
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int fci; /* do a FULL ci calc? (affects independent prs */
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int fzc; /* do implicit frozen core (remove those orbs)? */
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/* the alternative is a "restricted core" calc */
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int ignore_ras_ras; /* ignore RAS/RAS rotations in independ pairs? */
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int ignore_fz; /* ignore FZC/FZV in independent pair list? */
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int filter_ints; /* filter out the frozen orbital integrals? */
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int scale_grad; /* scale the orbital gradient by the appx Hess? */
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int diis_start; /* how many diis vectors built up before start */
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int diis_max_vecs; /* how many vectors maximum to hold? */
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double scale_step; /* stepsize scaling factor */
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char *hessian; /* string describing type of MO Hessian */
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/* DIAG, APPROX_DIAG, or FULL (FULL not yet in) */
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/* DIAG, APPROX_DIAG, or FULL */
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int use_fzc_h; /* Use frozen-core operator h?(1) Or bare h?(0) */
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/* this determines which onel ints are read */
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int level_shift; /* Allow for level shifting of the hessian? */
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double shift; /* How much do I level shift the hessian */
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double determ_min; /* Min det of MO Hessian before levelshift */
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double step_max; /* Biggest single allowed theta step */
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int invert_hessian; /* If=1, directly invert the Hessian,
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if=0, solve linear equations H delta = -g */
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int use_thetas; /* If=1, use Givens matrix formalism,
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if=0, use YY 2nd-order expansion U=e^R */
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int force_step; /* Ignore usual updating and force a user
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specified step? (For debugging) */
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int force_pair; /* If force_step=1, which indep pair to step? */
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double force_value; /* If force_step=1, how far to step? */
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double scale_act_act; /* Scale the active-active Hessian by this */
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int bfgs; /* Do BFGS update of Hessian? */
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int ds_hessian; /* Do a DS Hessian update? */