added all active space coulomb integrals.
orbital rotation is kramers adapted by default.
moved 1RDM back transformation to zfci. added 2RDM back transformation.
clean up in zcasscf based on new function names in zfci.
1 and 2 RDM in zcasscf reproduce FCI energy. added function for testing this.
updated function calls in debug code.
minor cleanup. dimensions not properly checked.
two external integrals of the form (xx|vw) G(vw,tt) now available, and correct in zcasscf. minor cleanup in zfci.
two external integrals of the form (xw|vx) G(vw,tt) now available, and correct in zcasscf.
debug orbital perturbation, gradient, and hessian adapted for virtual-active rotations. perturbed coefficient orthonormality and kramers symmetry checks added. minor cleanup for 2RDM contractions.
off-diagonal hessian coulomb integrals correct.
off-diagonal hessian exchange integrals from G(1,1) added for virtual-active rotations. still need G(1,2) contribution.
G(1,2) exchange contribution added for active-virtual rotations.
virtual-active rotations for ++/-- and +-/-+ are correct for small active spaces. virtual-closed rotations for +-/-+ also correct. minor cleanup with respect to which block is perturbed and the operations subsequently performed.
Merge branch 'master' into zcas_new.
enabled closed-active perturbations and hessian debugging. added 1RDM coulomb contraction. exchange still required, needs to be checked.
added 1RDM contraction exchange integrals. minor cleanup.
partial trace of 1RDM contractions reproduce active fock matrix and are therefore correct.
added computation of pure diagonal hessian element for closed-active rotations, still need off-diagonal and kramers contributions.
1RDM contractions for G(1,1) kramers terms added.
adapted diagonal kramers coulomb integrals for closed-active rotations.
all two external index ERIs added for kramers paired contribution to closed-active rotations added. minor cleanup
added G(1,2) 1RDM contractions of the type (ia|u ka) * D(u ki). works, but still needs verification.