$FMM group (relevant if QFMM selected in $INTGRL) This group controls the quantum fast multipole method evaluation of Fock matrices. The defaults are reasonable, so there is little need to give this input. ITGERR = Target error in final energy, to 10**-(ITGERR) Hartree. The accuracy is usually better than the setting of ITGERR, in fact QFMM runs should suffer no loss of accuracy or be more accurate than a conventional integral run (default=7). QOPS = a flag to use the Quantum Optimum Parameter Searching technique, which finds an optimum FMM parameter set. (Default=.TRUE.) If QOPS=.FALSE., the ITGERR value is not used. In this case the user should specify the following parameters: NP = the highest multipole order for FMM (Default=15). NS = the highest subdivision level (Default=2). IWS = the minimum well-separateness (Default=2). IDPGD = point charge approximation error (10**(-IDPGD)) of the Gaussian products (Default=9). IEPS = very fast multipole method (vFMM) error, (10**(-IEPS)) (Default=9) ========================================================== ==========================================================
generated on 7/7/2017