1* 2* $Id$ 3* 4* These constants are used to control some fixed dimensions within nwchem 5* Developers should strive to dynamically allocate memory for arrays and 6* should only use these constants when necessary. 7* 8* Adjust these parameters with care. The defaults were chosen based on 9* current parameter settings throughout the code and unified under this 10* single include file. 11* 12* 13*============================================================================== 14*============================================================================== 15* This block of parameters is one that contains simple mappings for 16* scaling the code size. 17*============================================================================== 18* 19* 20*------------------------------------------------------------------------------ 21* Maximum number of basis set objects 22* 23 integer nw_max_basis_sets 24 parameter (nw_max_basis_sets = 6) 25*------------------------------------------------------------------------------ 26* Maximum number of geometry objects 27* 28 integer nw_max_geoms 29 parameter (nw_max_geoms = 5) 30*------------------------------------------------------------------------------ 31* Maximum number of QM atoms 32* 33 integer nw_max_atom 34 parameter (nw_max_atom =3000) 35*------------------------------------------------------------------------------ 36* Maximum number of zmatrix variables (mxzmat) 37* 38 integer nw_max_zmat 39 parameter (nw_max_zmat = 3*nw_max_atom) 40*------------------------------------------------------------------------------ 41* Maximum number of integer zmatrix constants (mxizmt) 42* 43 integer nw_max_izmat 44 parameter (nw_max_izmat = 4*nw_max_atom) !4*nw_max_zmat 45*------------------------------------------------------------------------------ 46* Maximum number of coordinates (mxcoor) 47* 48 integer nw_max_coor 49 parameter (nw_max_coor = 3*nw_max_atom) 50*------------------------------------------------------------------------------ 51* Maximum angular momentum (union of all integral functionality) 52* 0=S, 1=P, 2=D, 3=F, 4=G, 5=H, 6=I 53 integer nw_max_angular 54 parameter (nw_max_angular = 6) 55*------------------------------------------------------------------------------ 56* Maximum number of primitive gaussians in a segmented shell 57*....................................................... or general contraction 58* 59 integer nw_max_prim 60 parameter (nw_max_prim = 40) 61*------------------------------------------------------------------------------ 62* Maximum number of unique tags 63* 64 integer nw_max_unq_tags 65 parameter (nw_max_unq_tags = 40) 66*------------------------------------------------------------------------------ 67* Maximum number of general contractions in a shell 68* 69 integer nw_max_gen_con 70 parameter (nw_max_gen_con = 30) 71*------------------------------------------------------------------------------ 72* 73* 74* 75*============================================================================== 76*============================================================================== 77* For the parameters below you need to worry about the kinds of cases you 78* are going to run. A generic simple mapping is NOT possible. The defaults 79* are set in an attempt to be able to handle general NWChem configuration for 80* small systems with lots of basis functions and large systems with a smaller 81* set of basis functions. Review settings above before changing the ratios 82* here. 83*============================================================================== 84 85*------------------------------------------------------------------------------ 86* Maximum number of shells or contractions on an atom 87* 88 integer nw_max_atom_shells 89 parameter (nw_max_atom_shells = 300) 90*------------------------------------------------------------------------------ 91* Maximum number of shells on a QM system 92*...................................(must be <= nw_max_atom_shells*nw_max_atom) 93 integer nw_max_shells 94 parameter (nw_max_shells = 10000) 95*------------------------------------------------------------------------------ 96* Maximum number of basis functions on an atom 97* 98 integer nw_max_atom_nbf 99 parameter (nw_max_atom_nbf = 3000) 100*------------------------------------------------------------------------------ 101* Maximum number of basis functions on a QM system 102*...................................(must be <= nw_max_atom_nbf*nw_max_atom) 103 integer nw_max_nbf 104 parameter (nw_max_nbf = 10000) 105*------------------------------------------------------------------------------ 106* 107* 108* 109*============================================================================== 110*============================================================================== 111* These paramaters parallel the ones above but are used for those wavefunctions 112* (right now the new CCSD code) that aren't applicable to very large systems. 113* 114 integer nw_max_atom_shells_small, nw_max_shells_small, 115 $ nw_max_atom_nbf_small, nw_max_nbf_small 116 parameter (nw_max_atom_shells_small = 300) 117 parameter (nw_max_shells_small = 600) 118 parameter (nw_max_atom_nbf_small = 1000) 119 parameter (nw_max_nbf_small = 2000) 120