29 #define INT_NONZERO(x) (((x)< -1.0e-10)||((x)> 1.0e-10)) 46 #define INT_CARTINDEX(am,i,j) (((((((am)+1)<<1)-(i))*((i)+1))>>1)-(j)-1) 53 #define FOR_CART(i,j,k,am) for((i)=0;(i)<=(am);(i)++) {\ 54 for((k)=0;(k)<=(am)-(i);(k)++) \ 55 { (j) = (am) - (i) - (k); 56 #define END_FOR_CART }} 65 #define FOR_GCCART(gc,index,i,j,k,sh)\ 66 for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\ 68 FOR_CART(i,j,k,(sh)->type[gc].am) 70 #define FOR_GCCART_GS(gc,index,i,j,k,sh)\ 71 for ((gc)=0; (gc)<(sh)->ncontraction(); (gc)++) {\ 73 FOR_CART(i,j,k,(sh)->am(gc)) 75 #define END_FOR_GCCART(index)\ 80 #define END_FOR_GCCART_GS(index)\ 86 #define FOR_GCCART2(gc,i,j,k,sh)\ 87 for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\ 88 FOR_CART(i,j,k,(sh)->type[gc].am) 90 #define END_FOR_GCCART2\ 96 #define FOR_SHELLS(c,i,j) for((i)=0;(i)<(c)->n;i++) {\ 97 for((j)=0;(j)<(c)->center[(i)].basis.n;j++) { 98 #define END_FOR_SHELLS }} 104 #define INT_NCART(am) ((am>=0)?((((am)+2)*((am)+1))>>1):0) 107 #define INT_NCART_NN(am) ((((am)+2)*((am)+1))>>1) 112 #define INT_NCART_DEC(am,n) ((n)-(am)-1) 113 #define INT_NCART_INC(am,n) ((n)+(am)+2) 118 #define INT_NPURE(am) (2*(am)+1) 124 #define INT_NFUNC(pu,am) ((pu)?INT_NPURE(am):INT_NCART(am)) 128 #define INT_SH(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]]) 132 #define INT_SH_AM(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.am) 136 #define INT_SH_PU(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.puream) 140 #define INT_CE_SH_AM(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.am) 144 #define INT_CE_SH_PU(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.puream) 149 #define INT_SH_NFUNC(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].nfunc) 163 #define INT_MAX1(n1) ((n1)-1) 164 #define INT_MAX2(e12,i,n2) ((e12)?(i):((n2)-1)) 165 #define INT_MAX3(e13e24,i,n3) ((e13e24)?(i):((n3)-1)) 166 #define INT_MAX4(e13e24,e34,i,j,k,n4) \ 167 ((e34)?(((e13e24)&&((k)==(i)))?(j):(k)) \ 168 :((e13e24)&&((k)==(i)))?(j):(n4)-1)
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