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