1* 2* $Id: fciparam.fh,v 1.2 1999/07/28 00:23:42 d3e129 Exp $ 3* 4c 5c PARAMETERS 6c 7c nav = no. of integers per double precision word (MACHINE DEPENDENT) 8c nactmx = maximum number of orbitals in the FCI space 9c nelmax = maximum number of electrons in the FCI space (orbital graph) 10c nsmax = maximum number of open shell electrons in the FCI space 11c nsmax1 = nsmax+1 12c nsmax2 = nsmax/2+1 13c nwkomx = max number of orbital configurations for nelec 14c ndetmx = no. of determinants for nsmax open shells 15c ncsfmx = no. of CSF for nsmax open shells 16c eajmax = length of array to hold Eaj for all possible ns. It must 17c . be of dimension sum(ns=0,nsmax) 3*(ns+1)*ndets(ns) 18c 19 integer nav, nactmx, nelmax, nsmax, nsmax1, nsmax2, 20 $ nwkomx, ndetmx, ncsfmx, eajmax 21 parameter (nav = 2) 22 parameter (nactmx = 20) 23 parameter (nelmax = 2*nactmx) ! Not sure what to use here 24 parameter (nwkomx = 616227) ! 14e in 14 orbitals -> 2.5 MB for indexo 25c 26 parameter (nsmax = 14) ! 14 requires about 1.6 MB for eaj 27 parameter (nsmax1 = nsmax+1) 28 parameter (nsmax2 = nsmax/2+1) 29 parameter (ndetmx = 3432) ! # dets for 14 open shells (singlet) 30 parameter (ncsfmx = 1001) ! # CSF for 14 open shells (triplet/quintet) 31 parameter (eajmax = 3*( 32 $ 1*1 + 3*2 + 5*6 + 7*20 + 9*70 + 11*252 + 13*924 + 15*3432)) 33c 34