| 1 | /*
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| 2 | * macros.h
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| 3 | *
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| 4 | * Copyright (C) 1996 Limit Point Systems, Inc.
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| 5 | *
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| 6 | * Author: Curtis Janssen <cljanss@ca.sandia.gov>
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| 7 | * Maintainer: LPS
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| 8 | *
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| 9 | * This file is part of the SC Toolkit.
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| 10 | *
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| 11 | * The SC Toolkit is free software; you can redistribute it and/or modify
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| 12 | * it under the terms of the GNU Library General Public License as published by
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| 13 | * the Free Software Foundation; either version 2, or (at your option)
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| 14 | * any later version.
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| 15 | *
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| 16 | * The SC Toolkit is distributed in the hope that it will be useful,
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| 17 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 18 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 19 | * GNU Library General Public License for more details.
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| 20 | *
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| 21 | * You should have received a copy of the GNU Library General Public License
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| 22 | * along with the SC Toolkit; see the file COPYING.LIB. If not, write to
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| 23 | * the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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| 24 | *
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| 25 | * The U.S. Government is granted a limited license as per AL 91-7.
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| 26 | */
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| 27 |
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| 28 | /* True if the integral is nonzero. */
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| 29 | #define INT_NONZERO(x) (((x)< -1.0e-10)||((x)> 1.0e-10))
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| 30 |
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| 31 | /* Computes an index to a Cartesian function within a shell given
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| 32 | * am = total angular momentum
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| 33 | * i = the exponent of x (i is used twice in the macro--beware side effects)
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| 34 | * j = the exponent of y
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| 35 | * formula: am*(i+1) - (i*(i+1))/2 + i+1 - j - 1
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| 36 | * The following loop will generate indices in the proper order:
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| 37 | * cartindex = 0;
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| 38 | * for (i=0; i<=am; i++) {
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| 39 | * for (k=0; k<=am-i; k++) {
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| 40 | * j = am - i - k;
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| 41 | * do_it_with(cartindex); // cartindex == INT_CARTINDEX(am,i,j)
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| 42 | * cartindex++;
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| 43 | * }
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| 44 | * }
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| 45 | */
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| 46 | #define INT_CARTINDEX(am,i,j) (((((((am)+1)<<1)-(i))*((i)+1))>>1)-(j)-1)
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| 47 |
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| 48 | /* This sets up the above loop over cartesian exponents as follows
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| 49 | * FOR_CART(i,j,k,am)
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| 50 | * Stuff using i,j,k.
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| 51 | * END_FOR_CART
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| 52 | */
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| 53 | #define FOR_CART(i,j,k,am) for((i)=0;(i)<=(am);(i)++) {\
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| 54 | for((k)=0;(k)<=(am)-(i);(k)++) \
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| 55 | { (j) = (am) - (i) - (k);
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| 56 | #define END_FOR_CART }}
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| 57 |
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| 58 | /* This sets up a loop over all of the generalized contractions
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| 59 | * and all of the cartesian exponents.
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| 60 | * gc is the number of the gen con
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| 61 | * index is the index within the current gen con.
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| 62 | * i,j,k are the angular momentum for x,y,z
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| 63 | * sh is the shell pointer
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| 64 | */
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| 65 | #define FOR_GCCART(gc,index,i,j,k,sh)\
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| 66 | for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\
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| 67 | (index)=0;\
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| 68 | FOR_CART(i,j,k,(sh)->type[gc].am)
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| 69 |
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| 70 | #define FOR_GCCART_GS(gc,index,i,j,k,sh)\
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| 71 | for ((gc)=0; (gc)<(sh)->ncontraction(); (gc)++) {\
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| 72 | (index)=0;\
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| 73 | FOR_CART(i,j,k,(sh)->am(gc))
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| 74 |
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| 75 | #define END_FOR_GCCART(index)\
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| 76 | (index)++;\
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| 77 | END_FOR_CART\
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| 78 | }
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| 79 |
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| 80 | #define END_FOR_GCCART_GS(index)\
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| 81 | (index)++;\
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| 82 | END_FOR_CART\
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| 83 | }
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| 84 |
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| 85 | /* These are like the above except no index is kept track of. */
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| 86 | #define FOR_GCCART2(gc,i,j,k,sh)\
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| 87 | for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\
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| 88 | FOR_CART(i,j,k,(sh)->type[gc].am)
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| 89 |
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| 90 | #define END_FOR_GCCART2\
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| 91 | END_FOR_CART\
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| 92 | }
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| 93 |
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| 94 | /* These are used to loop over shells, given the centers structure
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| 95 | * and the center index, and shell index. */
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| 96 | #define FOR_SHELLS(c,i,j) for((i)=0;(i)<(c)->n;i++) {\
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| 97 | for((j)=0;(j)<(c)->center[(i)].basis.n;j++) {
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| 98 | #define END_FOR_SHELLS }}
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| 99 |
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| 100 | /* Computes the number of Cartesian function in a shell given
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| 101 | * am = total angular momentum
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| 102 | * formula: (am*(am+1))/2 + am+1;
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| 103 | */
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| 104 | #define INT_NCART(am) ((am>=0)?((((am)+2)*((am)+1))>>1):0)
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| 105 |
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| 106 | /* Like INT_NCART, but only for nonnegative arguments. */
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| 107 | #define INT_NCART_NN(am) ((((am)+2)*((am)+1))>>1)
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| 108 |
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| 109 | /* For a given ang. mom., am, with n cartesian functions, compute the
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| 110 | * number of cartesian functions for am+1 or am-1
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| 111 | */
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| 112 | #define INT_NCART_DEC(am,n) ((n)-(am)-1)
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| 113 | #define INT_NCART_INC(am,n) ((n)+(am)+2)
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| 114 |
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| 115 | /* Computes the number of pure angular momentum functions in a shell
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| 116 | * given am = total angular momentum
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| 117 | */
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| 118 | #define INT_NPURE(am) (2*(am)+1)
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| 119 |
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| 120 | /* Computes the number of functions in a shell given
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| 121 | * pu = pure angular momentum boolean
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| 122 | * am = total angular momentum
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| 123 | */
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| 124 | #define INT_NFUNC(pu,am) ((pu)?INT_NPURE(am):INT_NCART(am))
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| 125 |
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| 126 | /* Given a centers pointer and a shell number, this evaluates the
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| 127 | * pointer to that shell. */
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| 128 | #define INT_SH(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]])
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| 129 |
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| 130 | /* Given a centers pointer and a shell number, get the angular momentum
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| 131 | * of that shell. */
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| 132 | #define INT_SH_AM(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.am)
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| 133 |
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| 134 | /* Given a centers pointer and a shell number, get pure angular momentum
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| 135 | * boolean for that shell. */
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| 136 | #define INT_SH_PU(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.puream)
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| 137 |
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| 138 | /* Given a centers pointer, a center number, and a shell number,
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| 139 | * get the angular momentum of that shell. */
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| 140 | #define INT_CE_SH_AM(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.am)
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| 141 |
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| 142 | /* Given a centers pointer, a center number, and a shell number,
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| 143 | * get pure angular momentum boolean for that shell. */
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| 144 | #define INT_CE_SH_PU(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.puream)
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| 145 |
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| 146 | /* Given a centers pointer and a shell number, compute the number
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| 147 | * of functions in that shell. */
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| 148 | /* #define INT_SH_NFUNC(c,s) INT_NFUNC(INT_SH_PU(c,s),INT_SH_AM(c,s)) */
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| 149 | #define INT_SH_NFUNC(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].nfunc)
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| 150 |
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| 151 | /* These macros assist in looping over the unique integrals
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| 152 | * in a shell quartet. The exy variables are booleans giving
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| 153 | * information about the equivalence between shells x and y. The nx
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| 154 | * variables give the number of functions in each shell, x. The
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| 155 | * i,j,k are the current values of the looping indices for shells 1, 2, and 3.
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| 156 | * The macros return the maximum index to be included in a summation
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| 157 | * over indices 1, 2, 3, and 4.
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| 158 | * These macros require canonical integrals. This requirement comes
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| 159 | * from the need that integrals of the shells (1 2|2 1) are not
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| 160 | * used. The integrals (1 2|1 2) must be used with these macros to
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| 161 | * get the right nonredundant integrals.
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| 162 | */
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| 163 | #define INT_MAX1(n1) ((n1)-1)
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| 164 | #define INT_MAX2(e12,i,n2) ((e12)?(i):((n2)-1))
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| 165 | #define INT_MAX3(e13e24,i,n3) ((e13e24)?(i):((n3)-1))
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| 166 | #define INT_MAX4(e13e24,e34,i,j,k,n4) \
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| 167 | ((e34)?(((e13e24)&&((k)==(i)))?(j):(k)) \
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| 168 | :((e13e24)&&((k)==(i)))?(j):(n4)-1)
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| 169 | /* A note on integral symmetries:
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| 170 | * There are 15 ways of having equivalent indices.
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| 171 | * There are 8 of these which are important for determining the
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| 172 | * nonredundant integrals (that is there are only 8 ways of counting
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| 173 | * the number of nonredundant integrals in a shell quartet)
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| 174 | * Integral type Integral Counting Type
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| 175 | * 1 (1 2|3 4) 1
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| 176 | * 2 (1 1|3 4) 2
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| 177 | * 3 (1 2|1 4) ->1
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| 178 | * 4 (1 2|3 1) ->1
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| 179 | * 5 (1 1|1 4) 3
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| 180 | * 6 (1 1|3 1) ->2
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| 181 | * 7 (1 2|1 1) ->5
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| 182 | * 8 (1 1|1 1) 4
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| 183 | * 9 (1 2|2 4) ->1
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| 184 | * 10 (1 2|3 2) ->1
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| 185 | * 11 (1 2|3 3) 5
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| 186 | * 12 (1 1|3 3) 6
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| 187 | * 13 (1 2|1 2) 7
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| 188 | * 14 (1 2|2 1) 8 reduces to 7 thru canonicalization
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| 189 | * 15 (1 2|2 2) ->5
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| 190 | */
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