29 #define INT_NONZERO(x) (((x)< -1.0e-15)||((x)> 1.0e-15)) 45 #define INT_CARTINDEX(am,i,j) (((i) == (am))? 0 : (((((am) - (i) + 1)*((am) - (i)))>>1) + (am) - (i) - (j))) 52 #define FOR_CART(i,j,k,am) for((i)=(am);(i)>=0;(i)--) {\ 53 for((j)=(am)-(i);(j)>=0;(j)--) \ 54 { (k) = (am) - (i) - (j); 55 #define END_FOR_CART }} 64 #define FOR_GCCART(gc,index,i,j,k,sh)\ 65 for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\ 67 FOR_CART(i,j,k,(sh)->type[gc].am) 69 #define FOR_GCCART_GS(gc,index,i,j,k,sh)\ 70 for ((gc)=0; (gc)<(sh)->ncontraction(); (gc)++) {\ 72 FOR_CART(i,j,k,(sh)->am(gc)) 74 #define END_FOR_GCCART(index)\ 79 #define END_FOR_GCCART_GS(index)\ 85 #define FOR_GCCART2(gc,i,j,k,sh)\ 86 for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\ 87 FOR_CART(i,j,k,(sh)->type[gc].am) 89 #define END_FOR_GCCART2\ 95 #define FOR_SHELLS(c,i,j) for((i)=0;(i)<(c)->n;i++) {\ 96 for((j)=0;(j)<(c)->center[(i)].basis.n;j++) { 97 #define END_FOR_SHELLS }} 103 #define INT_NCART(am) ((am>=0)?((((am)+2)*((am)+1))>>1):0) 106 #define INT_NCART_NN(am) ((((am)+2)*((am)+1))>>1) 111 #define INT_NCART_DEC(am,n) ((n)-(am)-1) 112 #define INT_NCART_INC(am,n) ((n)+(am)+2) 117 #define INT_NPURE(am) (2*(am)+1) 123 #define INT_NFUNC(pu,am) ((pu)?INT_NPURE(am):INT_NCART(am)) 127 #define INT_SH(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]]) 131 #define INT_SH_AM(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.am) 135 #define INT_SH_PU(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.puream) 139 #define INT_CE_SH_AM(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.am) 143 #define INT_CE_SH_PU(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.puream) 148 #define INT_SH_NFUNC(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].nfunc) 162 #define INT_MAX1(n1) ((n1)-1) 163 #define INT_MAX2(e12,i,n2) ((e12)?(i):((n2)-1)) 164 #define INT_MAX3(e13e24,i,n3) ((e13e24)?(i):((n3)-1)) 165 #define INT_MAX4(e13e24,e34,i,j,k,n4) \ 166 ((e34)?(((e13e24)&&((k)==(i)))?(j):(k)) \ 167 :((e13e24)&&((k)==(i)))?(j):(n4)-1)
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