cgshell_ordering.h

/*
 *  Copyright (C) 2004-2021 Edward F. Valeev
 *
 *  This file is part of Libint.
 *
 *  Libint is free software: you can redistribute it and/or modify
 *  it under the terms of the GNU Lesser General Public License as published by
 *  the Free Software Foundation, either version 3 of the License, or
 *  (at your option) any later version.
 *
 *  Libint 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 Lesser General Public License for more details.
 *
 *  You should have received a copy of the GNU Lesser General Public License
 *  along with Libint.  If not, see <http://www.gnu.org/licenses/>.
 *
 */
 
#ifndef _libint2_src_bin_libint_cgshellordering_h_
#define _libint2_src_bin_libint_cgshellordering_h_
 
#include <libint2/config.h>
/* if this is not defined, then using exported source -- redefine using macro from libint2_params.h */
#ifndef LIBINT_CARTGAUSS_MAX_AM
# include <libint2/util/generated/libint2_params.h>
# define LIBINT_CARTGAUSS_MAX_AM LIBINT2_CARTGAUSS_MAX_AM
#endif
#ifndef LIBINT_CGSHELL_ORDERING
# include <libint2/util/generated/libint2_params.h>
# define LIBINT_CGSHELL_ORDERING LIBINT2_CGSHELL_ORDERING
# define LIBINT_CGSHELL_ORDERING_STANDARD LIBINT2_CGSHELL_ORDERING_STANDARD
# define LIBINT_CGSHELL_ORDERING_INTV3 LIBINT2_CGSHELL_ORDERING_INTV3
# define LIBINT_CGSHELL_ORDERING_GAMESS LIBINT2_CGSHELL_ORDERING_GAMESS
# define LIBINT_CGSHELL_ORDERING_ORCA LIBINT2_CGSHELL_ORDERING_ORCA
# define LIBINT_CGSHELL_ORDERING_BAGEL LIBINT2_CGSHELL_ORDERING_BAGEL
#endif
 
namespace libint2 {
 
  enum CGShellOrdering {
    CGShellOrdering_Standard     = LIBINT_CGSHELL_ORDERING_STANDARD,
    CGShellOrdering_IntV3        = LIBINT_CGSHELL_ORDERING_INTV3,
    CGShellOrdering_GAMESS       = LIBINT_CGSHELL_ORDERING_GAMESS,
    CGShellOrdering_ORCA         = LIBINT_CGSHELL_ORDERING_ORCA,
    CGShellOrdering_BAGEL        = LIBINT_CGSHELL_ORDERING_BAGEL,
    CGShellOrdering_MOLDEN
  };
 
};
 
#include <libint2/cgshellinfo.h>
 
//
// Macros common to all orderings
//
 
/* Computes the number of Cartesian function in a shell given
 * am = total angular momentum
 * formula: (am*(am+1))/2 + am+1;
 */
namespace libint2 {
inline int INT_NCART(int am) { return ((am + 2) * (am + 1)) >> 1; }
}
LIBINT_DEPRECATED("please use libint2::INT_NCART instead")
inline int INT_NCART(int am) { return libint2::INT_NCART(am); }
 
/* For a given ang. mom., am, with n cartesian functions, compute the
 * number of cartesian functions for am+1 or am-1
 */
namespace libint2 {
inline int INT_NCART_DEC(int am, int n) { return n - am - 1; }
inline int INT_NCART_INC(int am, int n) { return n + am + 2; }
}
LIBINT_DEPRECATED("please use libint2::INT_NCART_DEC instead")
inline int INT_NCART_DEC(int am, int n) { return libint2::INT_NCART_DEC(am, n); }
LIBINT_DEPRECATED("please use libint2::INT_NCART_INC instead")
inline int INT_NCART_INC(int am, int n) { return libint2::INT_NCART_INC(am, n); }
 
//
// Macros that define orderings
//
 
#if LIBINT_CGSHELL_ORDERING == LIBINT_CGSHELL_ORDERING_STANDARD
// this piece of code is from https://github.com/ValeevGroup/mpqc/blob/master/src/lib/chemistry/qc/basis/macros_cca.h#L31
// Copyright Edward Valeev
 
/* 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++;
 *      }
 *    }
 */
namespace libint2 {
inline int INT_CARTINDEX(unsigned int am, int i, int j) {
  return (((am - i + 1) * (am - i)) >> 1) + am - i - j;
}
}
LIBINT_DEPRECATED("please use libint2::INT_CARTINDEX instead")
inline int INT_CARTINDEX(unsigned int am, int i, int j) { return libint2::INT_CARTINDEX(am, i, j); }
 
/* This sets up the above loop over cartesian exponents as follows
 * int i, j, k;
 * 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 }}
 
// end of code from https://github.com/ValeevGroup/mpqc/blob/master/src/lib/chemistry/qc/basis/macros_cca.h#L31
 
#endif // STANDARD ordering
 
#if LIBINT_CGSHELL_ORDERING == LIBINT_CGSHELL_ORDERING_INTV3
// this piece of code is from MPQC:src/lib/chemistry/qc/intv3/macros.h
// Copyright Curtis Janssen
 
/* 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) - (i*(i+1))/2 + i+1 - j - 1
 * The following loop will generate indices in the proper order:
 *  cartindex = 0;
 *  for (i=0; i<=am; i++) {
 *    for (k=0; k<=am-i; k++) {
 *      j = am - i - k;
 *      do_it_with(cartindex); // cartindex == INT_CARTINDEX(am,i,j)
 *      cartindex++;
 *      }
 *    }
 */
namespace libint2 {
inline int INT_CARTINDEX(unsigned int am, int i, int j) {
  return ((((am + 1) << 1)- i) * (i + 1)) >> 1 - j - 1 ;
}
}
LIBINT_DEPRECATED("please use libint2::INT_CARTINDEX instead")
inline int INT_CARTINDEX(unsigned int am, int i, int j) { return libint2::INT_CARTINDEX(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)=0;(i)<=(am);(i)++) {\
                           for((k)=0;(k)<=(am)-(i);(k)++) \
                           { (j) = (am) - (i) - (k);
#define END_FOR_CART }}
 
#endif // INTV3 ordering
 
#if LIBINT_CGSHELL_ORDERING == LIBINT_CGSHELL_ORDERING_GAMESS
// for definition of the ordering see CGShellInfo
 
/* 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
 * for this ordering there is no formula
 */
namespace libint2 {
inline int INT_CARTINDEX(unsigned int am, int i, int j) {
  return libint2::CGShellInfo<libint2::CGShellOrderingData<libint2::CGShellOrdering_GAMESS>>::cartindex(am, i, j);
}
}
LIBINT_DEPRECATED("please use libint2::INT_CARTINDEX instead")
inline int INT_CARTINDEX(unsigned int am, int i, int j) { return libint2::INT_CARTINDEX(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(int __xyz=0; __xyz<INT_NCART(am); ++__xyz) { \
                             CGShellInfo< CGShellOrderingData<CGShellOrdering_GAMESS> >::cartindex_to_ijk(am,__xyz,i,j,k);
#define END_FOR_CART }
 
#endif // GAMESS ordering
 
#if LIBINT_CGSHELL_ORDERING == LIBINT_CGSHELL_ORDERING_ORCA
// for definition of the ordering see CGShellInfo
 
/* 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
 * for this ordering there is no formula
 */
namespace libint2 {
inline int INT_CARTINDEX(unsigned int am, int i, int j) {
  return libint2::CGShellInfo<libint2::CGShellOrderingData<libint2::CGShellOrdering_ORCA>>::cartindex(am, i, j);
}
}
LIBINT_DEPRECATED("please use libint2::INT_CARTINDEX instead")
inline int INT_CARTINDEX(unsigned int am, int i, int j) { return libint2::INT_CARTINDEX(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(int __xyz=0; __xyz<INT_NCART(am); ++__xyz) { \
                             CGShellInfo< CGShellOrderingData<CGShellOrdering_ORCA> >::cartindex_to_ijk(am,__xyz,i,j,k);
#define END_FOR_CART }
 
#endif // ORCA ordering
 
#if LIBINT_CGSHELL_ORDERING == LIBINT_CGSHELL_ORDERING_BAGEL
// permuted version of IntV3 (y in IntV3 = x in Bagel, etc.)
 
/* Computes an index to a Cartesian function within a shell given
 * all arguments are used multiple times in the macro--beware side effects)
 * am = total angular momentum
 * i = the exponent of x
 * j = the exponent of y
 * formula: am*(k+1) - (k*(k+1))/2 + k+1 - i - 1 = 
 * The following loop will generate indices in the proper order:
 *  cartindex = 0;
 *  for (k=0; k<=am; k++) {
 *    for (j=0; j<=am-k; j++) {
 *      i = am - j - k;
 *      do_it_with(cartindex); // cartindex == INT_CARTINDEX(am,i,j)
 *      cartindex++;
 *      }
 *    }
 */
namespace libint2 {
inline int INT_CARTINDEX(unsigned int am, int i, int j) {
  return ((am + (i + j) + 2) * (am - (i + j) + 1) >> 1) - i -1;
}
}
LIBINT_DEPRECATED("please use libint2::INT_CARTINDEX instead")
inline int INT_CARTINDEX(unsigned int am, int i, int j) { return libint2::INT_CARTINDEX(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((k)=0;(k)<=(am);(k)++) {\
                           for((j)=0;(j)<=(am)-(k);(j)++) \
                           { (i) = (am) - (j) - (k);
#define END_FOR_CART }}
 
#endif // Bagel ordering
 
 
namespace libint2 {
inline int INT_CARTINDEX_MOLDEN(unsigned int am, int i, int j) {
  return libint2::CGShellInfo<libint2::CGShellOrderingData<libint2::CGShellOrdering_MOLDEN, 4u>>::cartindex(am, i, j);
}
}
LIBINT_DEPRECATED("please use libint2::INT_CARTINDEX_MOLDEN instead")
inline int INT_CARTINDEX_MOLDEN(unsigned int am, int i, int j) { return libint2::INT_CARTINDEX_MOLDEN(am, i, j); }
 
/* FOR_CART_MOLDEN(i,j,k,am)
 *   END_FOR_CART_MOLDEN
 */
#define FOR_CART_MOLDEN(i,j,k,am) for(int __xyz=0; __xyz<INT_NCART(am); ++__xyz) { \
                             CGShellInfo< CGShellOrderingData<CGShellOrdering_MOLDEN,4u> >::cartindex_to_ijk(am,__xyz,i,j,k);
#define END_FOR_CART_MOLDEN }
 
#endif // header guard