Lines Matching refs:bas
46 bas = numpy.zeros((1000,BAS_SLOTS), dtype=numpy.int32) variable
61 bas[nh,ATOM_OF ] = 0
62 bas[nh,ANG_OF ] = 1
63 bas[nh,KAPPA_OF] = 1
64 bas[nh,NPRIM_OF] = 1
65 bas[nh,NCTR_OF ] = 1
66 bas[nh,PTR_EXP] = off
68 bas[nh,PTR_COEFF] = off + 1
73 bas[nh,ATOM_OF ] = 1
74 bas[nh,ANG_OF ] = 2
75 bas[nh,KAPPA_OF] = 2
76 bas[nh,NPRIM_OF] = 2
77 bas[nh,NCTR_OF ] = 2
78 bas[nh,PTR_EXP] = off
81 bas[nh,PTR_COEFF] = off + 2
89 bas[nh,ATOM_OF ] = 2
90 bas[nh,ANG_OF ] = 3
91 bas[nh,KAPPA_OF] = 3
92 bas[nh,NPRIM_OF] = 1
93 bas[nh,NCTR_OF ] = 1
94 bas[nh,PTR_EXP ] = off
96 bas[nh,PTR_COEFF] = off + 1
101 bas[nh,ATOM_OF ] = 3
102 bas[nh,ANG_OF ] = 4
103 bas[nh,KAPPA_OF] = 4
104 bas[nh,NPRIM_OF] = 1
105 bas[nh,NCTR_OF ] = 1
106 bas[nh,PTR_EXP ] = off
108 bas[nh,PTR_COEFF] = off + 1
121 bas[i+nh,ATOM_OF ] = bas[i,ATOM_OF ]
122 bas[i+nh,ANG_OF ] = bas[i,ANG_OF ] - 1
123 bas[i+nh,KAPPA_OF] =-bas[i,KAPPA_OF]
124 bas[i+nh,NPRIM_OF] = bas[i,NPRIM_OF]
125 bas[i+nh,NCTR_OF ] = bas[i,NCTR_OF ]
126 bas[i+nh,PTR_EXP ] = bas[i,PTR_EXP ] + n
127 bas[i+nh,PTR_COEFF]= bas[i,PTR_COEFF] + n
128 env[bas[i+nh,PTR_COEFF]] /= 2 * env[bas[i,PTR_EXP]]
130 env[bas[5,PTR_COEFF]+0] = env[bas[1,PTR_COEFF]+0] / (2 * env[bas[1,PTR_EXP]+0])
131 env[bas[5,PTR_COEFF]+1] = env[bas[1,PTR_COEFF]+1] / (2 * env[bas[1,PTR_EXP]+1])
132 env[bas[5,PTR_COEFF]+2] = env[bas[1,PTR_COEFF]+2] / (2 * env[bas[1,PTR_EXP]+0])
133 env[bas[5,PTR_COEFF]+3] = env[bas[1,PTR_COEFF]+3] / (2 * env[bas[1,PTR_EXP]+1])
138 c_bas = bas.ctypes.data_as(ctypes.c_void_p)
148 mol._bas = bas[:nbas.value]
182 di = (bas[i,ANG_OF] * 2 + 1) * bas[i,NCTR_OF]
183 dj = (bas[j,ANG_OF] * 2 + 1) * bas[j,NCTR_OF]
220 di = (bas[i,ANG_OF] * 2 + 1) * bas[i,NCTR_OF]
221 dj = (bas[j,ANG_OF] * 2 + 1) * bas[j,NCTR_OF]
222 dk = (bas[k,ANG_OF] * 2 + 1) * bas[k,NCTR_OF]
223 dl = (bas[l,ANG_OF] * 2 + 1) * bas[l,NCTR_OF]