cints/macros.h
//
// macros.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
/* True if the integral is nonzero. */
#define INT_NONZERO(x) (((x)< -1.0e-15)||((x)> 1.0e-15))
/* Computes an index to a Cartesian function within a shell given
* am = total angular momentum
* i = the exponent of x (i is used twice in the macro--beware side effects)
* j = the exponent of y
* formula: (am - i + 1)*(am - i)/2 + am - i - j unless i==am, then 0
* The following loop will generate indices in the proper order:
* cartindex = 0;
* for (i=am; i>=0; i--) {
* for (j=am-i; j>=0; j--) {
* do_it_with(cartindex);
* cartindex++;
* }
* }
*/
#define INT_CARTINDEX(am,i,j) (((i) == (am))? 0 : (((((am) - (i) + 1)*((am) - (i)))>>1) + (am) - (i) - (j)))
/* This sets up the above loop over cartesian exponents as follows
* FOR_CART(i,j,k,am)
* Stuff using i,j,k.
* END_FOR_CART
*/
#define FOR_CART(i,j,k,am) for((i)=(am);(i)>=0;(i)--) {\
for((j)=(am)-(i);(j)>=0;(j)--) \
{ (k) = (am) - (i) - (j);
#define END_FOR_CART }}
/* This sets up a loop over all of the generalized contractions
* and all of the cartesian exponents.
* gc is the number of the gen con
* index is the index within the current gen con.
* i,j,k are the angular momentum for x,y,z
* sh is the shell pointer
*/
#define FOR_GCCART(gc,index,i,j,k,sh)\
for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\
(index)=0;\
FOR_CART(i,j,k,(sh)->type[gc].am)
#define FOR_GCCART_GS(gc,index,i,j,k,sh)\
for ((gc)=0; (gc)<(sh)->ncontraction(); (gc)++) {\
(index)=0;\
FOR_CART(i,j,k,(sh)->am(gc))
#define END_FOR_GCCART(index)\
(index)++;\
END_FOR_CART\
}
#define END_FOR_GCCART_GS(index)\
(index)++;\
END_FOR_CART\
}
/* These are like the above except no index is kept track of. */
#define FOR_GCCART2(gc,i,j,k,sh)\
for ((gc)=0; (gc)<(sh)->ncon; (gc)++) {\
FOR_CART(i,j,k,(sh)->type[gc].am)
#define END_FOR_GCCART2\
END_FOR_CART\
}
/* These are used to loop over shells, given the centers structure
* and the center index, and shell index. */
#define FOR_SHELLS(c,i,j) for((i)=0;(i)<(c)->n;i++) {\
for((j)=0;(j)<(c)->center[(i)].basis.n;j++) {
#define END_FOR_SHELLS }}
/* Computes the number of Cartesian function in a shell given
* am = total angular momentum
* formula: (am*(am+1))/2 + am+1;
*/
#define INT_NCART(am) ((am>=0)?((((am)+2)*((am)+1))>>1):0)
/* Like INT_NCART, but only for nonnegative arguments. */
#define INT_NCART_NN(am) ((((am)+2)*((am)+1))>>1)
/* For a given ang. mom., am, with n cartesian functions, compute the
* number of cartesian functions for am+1 or am-1
*/
#define INT_NCART_DEC(am,n) ((n)-(am)-1)
#define INT_NCART_INC(am,n) ((n)+(am)+2)
/* Computes the number of pure angular momentum functions in a shell
* given am = total angular momentum
*/
#define INT_NPURE(am) (2*(am)+1)
/* Computes the number of functions in a shell given
* pu = pure angular momentum boolean
* am = total angular momentum
*/
#define INT_NFUNC(pu,am) ((pu)?INT_NPURE(am):INT_NCART(am))
/* Given a centers pointer and a shell number, this evaluates the
* pointer to that shell. */
#define INT_SH(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]])
/* Given a centers pointer and a shell number, get the angular momentum
* of that shell. */
#define INT_SH_AM(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.am)
/* Given a centers pointer and a shell number, get pure angular momentum
* boolean for that shell. */
#define INT_SH_PU(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].type.puream)
/* Given a centers pointer, a center number, and a shell number,
* get the angular momentum of that shell. */
#define INT_CE_SH_AM(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.am)
/* Given a centers pointer, a center number, and a shell number,
* get pure angular momentum boolean for that shell. */
#define INT_CE_SH_PU(c,a,s) ((c)->center[(a)].basis.shell[(s)].type.puream)
/* Given a centers pointer and a shell number, compute the number
* of functions in that shell. */
/* #define INT_SH_NFUNC(c,s) INT_NFUNC(INT_SH_PU(c,s),INT_SH_AM(c,s)) */
#define INT_SH_NFUNC(c,s) ((c)->center[(c)->center_num[s]].basis.shell[(c)->shell_num[s]].nfunc)
/* These macros assist in looping over the unique integrals
* in a shell quartet. The exy variables are booleans giving
* information about the equivalence between shells x and y. The nx
* variables give the number of functions in each shell, x. The
* i,j,k are the current values of the looping indices for shells 1, 2, and 3.
* The macros return the maximum index to be included in a summation
* over indices 1, 2, 3, and 4.
* These macros require canonical integrals. This requirement comes
* from the need that integrals of the shells (1 2|2 1) are not
* used. The integrals (1 2|1 2) must be used with these macros to
* get the right nonredundant integrals.
*/
#define INT_MAX1(n1) ((n1)-1)
#define INT_MAX2(e12,i,n2) ((e12)?(i):((n2)-1))
#define INT_MAX3(e13e24,i,n3) ((e13e24)?(i):((n3)-1))
#define INT_MAX4(e13e24,e34,i,j,k,n4) \
((e34)?(((e13e24)&&((k)==(i)))?(j):(k)) \
:((e13e24)&&((k)==(i)))?(j):(n4)-1)
/* A note on integral symmetries:
* There are 15 ways of having equivalent indices.
* There are 8 of these which are important for determining the
* nonredundant integrals (that is there are only 8 ways of counting
* the number of nonredundant integrals in a shell quartet)
* Integral type Integral Counting Type
* 1 (1 2|3 4) 1
* 2 (1 1|3 4) 2
* 3 (1 2|1 4) ->1
* 4 (1 2|3 1) ->1
* 5 (1 1|1 4) 3
* 6 (1 1|3 1) ->2
* 7 (1 2|1 1) ->5
* 8 (1 1|1 1) 4
* 9 (1 2|2 4) ->1
* 10 (1 2|3 2) ->1
* 11 (1 2|3 3) 5
* 12 (1 1|3 3) 6
* 13 (1 2|1 2) 7
* 14 (1 2|2 1) 8 reduces to 7 thru canonicalization
* 15 (1 2|2 2) ->5
*/