1C 2C $Id$ 3C 4c Hold all of the variables common to all hessian calculations. 5c Wavefunction specific variables are set in the directories below. 6c 7c geom = Geometry handle 8c basis = Basis handle 9c cd_basis = CD basis handle 10c n3xyz = no. of nuclear perturbations 11c n3xyz2 = no. of nuclear perturbations squared 12c l/k_exy = hessian matrix (local ma handle) 13c ncent = no. of centers 14c nbf = no. of basis functions 15c qy = RHF fock derivative matrices (global ga handle) 16c (2x array for UHF or LSDA) 17c g_rhs = RHF fock derivative matrices (global ga handle) 18c (2x array for UHF or LSDA) 19c g_dens = density matrices (global ga handle) 20c (2x array for UHF or LSDA) 21c g_wdens = weighted density matrix (global ga handle) 22c ndens = number of density matrices 23c nclosed = no. of closed shells (RHF or ROHF) 24c nopen = no. of open shells (ROHF) 25c nalpha = no. of alpha occupieds (UHF) 26c nbeta = no. of beta occupieds (UHF) 27c nmo = no. of molecular orbitals 28c nocc = no. of occupied orbitals (RHF or UHF [alpha and beta]) 29c nvirt = no. of virtual orbitals (RHF or UHF [alpha and beta]) 30c vlen = size of the rotation matrix (nmo*nvirt for RHF) 31c kfac = contribution from exchange when doing DFT 32c jfac = contribution from coulomb when doing DFT 33c sx_dra_handle = handle for the DRA file that holds the S derivatives 34c fx_dra_handle = handle for the DRA file that holds the F derivatives 35c 36 37 integer geom, basis, n3xyz, n3xyz2, l_exy, k_exy, ncent, nbf 38 integer cd_basis,basis_list,nbasis 39 integer nclosed, nopen, nalpha, nbeta, nmo, nocc, nvirt, vlen 40 integer qy, g_dens, g_wdens, g_rhs, g_rhs_xc, ndens 41 integer g_rhs_sx, g_rhs_fx 42 integer l_hess_xc, k_hess_xc, k_act, l_act, nactive 43 integer l_dder, k_dder 44 integer sx_dra_handle, fx_dra_handle 45 integer geomold 46 double precision kfac, jfac, tthresh 47 logical skelsym, ocdfit 48 character*4 scftype 49 character*32 theory 50c 51 common /hesstuf/ 52c 53c Doubles 54c kfac and jfac need to be dependent on ndens 55c 56 * kfac(4), jfac(4), tthresh, 57c 58c Integers 59c 60 * geom, basis, cd_basis, basis_list(3),nbasis, 61 * n3xyz, n3xyz2, l_exy, k_exy, l_hess_xc, 62 * k_hess_xc, k_act, l_act, l_dder, k_dder, ncent, nactive, 63 * nclosed, nopen, nalpha, nbeta, nmo, nocc(2), nvirt(2), vlen, 64 * nbf, sx_dra_handle, fx_dra_handle, qy(2), 65 * g_dens(4),g_wdens,ndens,g_rhs,g_rhs_xc, geomold, 66 * g_rhs_sx, g_rhs_fx 67c 68c Characters 69c 70 common /chesstuf/ 71 * scftype, theory 72c 73c Logicals 74c 75 common /lhesstuf/ 76 * skelsym, ocdfit 77 78