Lines Matching refs:bas
7 int *atm, int natm, int *bas, int nbas, double *env);
23 int *bas = malloc(sizeof(int) * nbas * BAS_SLOTS); in main() local
47 bas[ATOM_OF + BAS_SLOTS * n] = 0; in main()
48 bas[ANG_OF + BAS_SLOTS * n] = 0; in main()
49 bas[NPRIM_OF + BAS_SLOTS * n] = 3; in main()
50 bas[NCTR_OF + BAS_SLOTS * n] = 2; in main()
51 bas[PTR_EXP + BAS_SLOTS * n] = off; in main()
56 bas[PTR_COEFF+ BAS_SLOTS * n] = off; in main()
57 env[off + 0] = .7 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+0]); in main()
58 env[off + 1] = .6 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+1]); in main()
59 env[off + 2] = .5 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+2]); in main()
60 env[off + 3] = .4 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+0]); in main()
61 env[off + 4] = .3 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+1]); in main()
62 env[off + 5] = .2 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+2]); in main()
67 bas[ATOM_OF + BAS_SLOTS * n] = 0; in main()
68 bas[ANG_OF + BAS_SLOTS * n] = 1; in main()
69 bas[NPRIM_OF + BAS_SLOTS * n] = 1; in main()
70 bas[NCTR_OF + BAS_SLOTS * n] = 1; in main()
71 bas[PTR_EXP + BAS_SLOTS * n] = off; in main()
74 bas[PTR_COEFF+ BAS_SLOTS * n] = off; in main()
75 env[off + 0] = 1. * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]]); in main()
80 bas[ATOM_OF + BAS_SLOTS * n] = 1; in main()
81 bas[ANG_OF + BAS_SLOTS * n] = bas[ANG_OF + BAS_SLOTS * 0]; in main()
82 bas[NPRIM_OF + BAS_SLOTS * n] = bas[NPRIM_OF + BAS_SLOTS * 0]; in main()
83 bas[NCTR_OF + BAS_SLOTS * n] = bas[NCTR_OF + BAS_SLOTS * 0]; in main()
84 bas[PTR_EXP + BAS_SLOTS * n] = bas[PTR_EXP + BAS_SLOTS * 0]; in main()
85 bas[PTR_COEFF+ BAS_SLOTS * n] = bas[PTR_COEFF+ BAS_SLOTS * 0]; in main()
89 bas[ATOM_OF + BAS_SLOTS * n] = 1; in main()
90 bas[ANG_OF + BAS_SLOTS * n] = bas[ANG_OF + BAS_SLOTS * 1]; in main()
91 bas[NPRIM_OF + BAS_SLOTS * n] = bas[NPRIM_OF + BAS_SLOTS * 1]; in main()
92 bas[NCTR_OF + BAS_SLOTS * n] = bas[NCTR_OF + BAS_SLOTS * 1]; in main()
93 bas[PTR_EXP + BAS_SLOTS * n] = bas[PTR_EXP + BAS_SLOTS * 1]; in main()
94 bas[PTR_COEFF+ BAS_SLOTS * n] = bas[PTR_COEFF+ BAS_SLOTS * 1]; in main()
109 i = 0; shls[0] = i; di = CINTcgto_spheric(i, bas); in main()
110 j = 1; shls[1] = j; dj = CINTcgto_spheric(j, bas); in main()
112 if (0 != cint1e_ipnuc_sph(buf, shls, atm, natm, bas, nbas, env)) { in main()
122 i = 0; shls[0] = i; di = CINTcgto_spheric(i, bas); in main()
123 j = 1; shls[1] = j; dj = CINTcgto_spheric(j, bas); in main()
124 k = 2; shls[2] = k; dk = CINTcgto_spheric(k, bas); in main()
125 l = 2; shls[3] = l; dl = CINTcgto_spheric(l, bas); in main()
127 if (0 != cint2e_sph(buf, shls, atm, natm, bas, nbas, env, NULL)) { in main()
135 cint2e_sph_optimizer(&opt, atm, natm, bas, nbas, env); in main()
136 i = 0; shls[0] = i; di = CINTcgto_spheric(i, bas); in main()
137 j = 1; shls[1] = j; dj = CINTcgto_spheric(j, bas); in main()
138 k = 2; shls[2] = k; dk = CINTcgto_spheric(k, bas); in main()
139 l = 2; shls[3] = l; dl = CINTcgto_spheric(l, bas); in main()
141 if (0 != cint2e_sph(buf, shls, atm, natm, bas, nbas, env, opt)) { in main()
150 free(bas); in main()