21 #ifndef _libint2_src_bin_libint_shgshellordering_h_ 22 #define _libint2_src_bin_libint_shgshellordering_h_ 26 #include <libint2/config.h> 30 enum SHGShellOrdering {
31 SHGShellOrdering_Standard = LIBINT_SHGSHELL_ORDERING_STANDARD,
32 SHGShellOrdering_Gaussian = LIBINT_SHGSHELL_ORDERING_GAUSSIAN,
33 SHGShellOrdering_MOLDEN
42 #if LIBINT_SHGSHELL_ORDERING == LIBINT_SHGSHELL_ORDERING_STANDARD 49 #define INT_SOLIDHARMINDEX(l, m) ((m) + (l)) 56 #define FOR_SOLIDHARM(l, m) for ((m) = -(l); (m) <= (l); ++(m)) { 57 #define END_FOR_SOLIDHARM } 59 #endif // Standard ordering 61 #if LIBINT_SHGSHELL_ORDERING == LIBINT_SHGSHELL_ORDERING_GAUSSIAN 68 #define INT_SOLIDHARMINDEX(l, m) (2 * std::abs(m) + ((m) > 0 ? -1 : 0)) 75 #define FOR_SOLIDHARM(l, m) \ 76 for ((m) = 0; (m) != (l) + 1; (m) = ((m) > 0 ? -(m) : 1 - (m))) { 77 #define END_FOR_SOLIDHARM } 79 #endif // Gaussian ordering 83 #define INT_SOLIDHARMINDEX_MOLDEN(l, m) (2 * std::abs(m) + ((m) > 0 ? -1 : 0)) 84 #define FOR_SOLIDHARM_MOLDEN(l, m) \ 85 for ((m) = 0; (m) != (l) + 1; (m) = ((m) > 0 ? -(m) : 1 - (m))) { 86 #define END_FOR_SOLIDHARM_MOLDEN } 88 #endif // _libint2_src_bin_libint_shgshellordering_h_ Defaults definitions for various parameters assumed by Libint.
Definition: algebra.cc:24