int main()
{
int natm = 60;
int nbas = natm*20;
// ATM_SLOTS = 6; BAS_SLOTS = 8;
int *atm = malloc(sizeof(int) * natm * ATM_SLOTS);
int *bas = malloc(sizeof(int) * nbas * BAS_SLOTS);
double *env = malloc(sizeof(double) * 10000);
int i, n, off;
off = PTR_ENV_START; // = 20
atm(CHARGE_OF, 0)=6; atm(PTR_COORD, 0)=off; env[off+0]=-0.779; env[off+1]= 0.757; env[off+2]= 0.000; off+=3;
atm(CHARGE_OF, 1)=6; atm(PTR_COORD, 1)=off; env[off+0]= 0.684; env[off+1]= 0.757; env[off+2]= 0.000; off+=3;
atm(CHARGE_OF, 2)=6; atm(PTR_COORD, 2)=off; env[off+0]= 1.376; env[off+1]= 1.956; env[off+2]= 0.000; off+=3;
atm(CHARGE_OF, 3)=6; atm(PTR_COORD, 3)=off; env[off+0]= 0.644; env[off+1]= 3.224; env[off+2]=-0.000; off+=3;
atm(CHARGE_OF, 4)=6; atm(PTR_COORD, 4)=off; env[off+0]=-0.739; env[off+1]= 3.224; env[off+2]= 0.000; off+=3;
atm(CHARGE_OF, 5)=6; atm(PTR_COORD, 5)=off; env[off+0]=-1.471; env[off+1]= 1.956; env[off+2]= 0.000; off+=3;
atm(CHARGE_OF, 6)=6; atm(PTR_COORD, 6)=off; env[off+0]=-1.231; env[off+1]=-0.348; env[off+2]=-0.845; off+=3;
atm(CHARGE_OF, 7)=6; atm(PTR_COORD, 7)=off; env[off+0]=-0.047; env[off+1]=-1.032; env[off+2]=-1.367; off+=3;
atm(CHARGE_OF, 8)=6; atm(PTR_COORD, 8)=off; env[off+0]= 1.137; env[off+1]=-0.348; env[off+2]=-0.845; off+=3;
atm(CHARGE_OF, 9)=6; atm(PTR_COORD, 9)=off; env[off+0]= 2.257; env[off+1]=-0.196; env[off+2]=-1.644; off+=3;
atm(CHARGE_OF,10)=6; atm(PTR_COORD,10)=off; env[off+0]= 2.561; env[off+1]= 2.118; env[off+2]=-0.845; off+=3;
atm(CHARGE_OF,11)=6; atm(PTR_COORD,11)=off; env[off+0]= 1.376; env[off+1]= 4.169; env[off+2]=-0.845; off+=3;
atm(CHARGE_OF,12)=6; atm(PTR_COORD,12)=off; env[off+0]= 0.684; env[off+1]= 5.063; env[off+2]=-1.644; off+=3;
atm(CHARGE_OF,13)=6; atm(PTR_COORD,13)=off; env[off+0]=-0.779; env[off+1]= 5.063; env[off+2]=-1.644; off+=3;
atm(CHARGE_OF,14)=6; atm(PTR_COORD,14)=off; env[off+0]=-1.471; env[off+1]= 4.169; env[off+2]=-0.845; off+=3;
atm(CHARGE_OF,15)=6; atm(PTR_COORD,15)=off; env[off+0]=-2.656; env[off+1]= 3.485; env[off+2]=-1.367; off+=3;
atm(CHARGE_OF,16)=6; atm(PTR_COORD,16)=off; env[off+0]=-2.655; env[off+1]= 2.118; env[off+2]=-0.845; off+=3;
atm(CHARGE_OF,17)=6; atm(PTR_COORD,17)=off; env[off+0]=-3.083; env[off+1]= 1.071; env[off+2]=-1.644; off+=3;
atm(CHARGE_OF,18)=6; atm(PTR_COORD,18)=off; env[off+0]=-2.351; env[off+1]=-0.196; env[off+2]=-1.644; off+=3;
atm(CHARGE_OF,19)=6; atm(PTR_COORD,19)=off; env[off+0]=-0.047; env[off+1]=-1.526; env[off+2]=-2.661; off+=3;
atm(CHARGE_OF,20)=6; atm(PTR_COORD,20)=off; env[off+0]=-1.231; env[off+1]=-1.365; env[off+2]=-3.506; off+=3;
atm(CHARGE_OF,21)=6; atm(PTR_COORD,21)=off; env[off+0]=-2.351; env[off+1]=-0.718; env[off+2]=-3.012; off+=3;
atm(CHARGE_OF,22)=6; atm(PTR_COORD,22)=off; env[off+0]=-3.083; env[off+1]= 0.226; env[off+2]=-3.857; off+=3;
atm(CHARGE_OF,23)=6; atm(PTR_COORD,23)=off; env[off+0]=-3.536; env[off+1]= 1.332; env[off+2]=-3.012; off+=3;
atm(CHARGE_OF,24)=6; atm(PTR_COORD,24)=off; env[off+0]=-3.536; env[off+1]= 2.626; env[off+2]=-3.506; off+=3;
atm(CHARGE_OF,25)=6; atm(PTR_COORD,25)=off; env[off+0]=-3.083; env[off+1]= 3.732; env[off+2]=-2.660; off+=3;
atm(CHARGE_OF,26)=6; atm(PTR_COORD,26)=off; env[off+0]=-2.352; env[off+1]= 4.677; env[off+2]=-3.506; off+=3;
atm(CHARGE_OF,27)=6; atm(PTR_COORD,27)=off; env[off+0]=-1.231; env[off+1]= 5.324; env[off+2]=-3.012; off+=3;
atm(CHARGE_OF,28)=6; atm(PTR_COORD,28)=off; env[off+0]= 2.561; env[off+1]= 3.485; env[off+2]=-1.367; off+=3;
atm(CHARGE_OF,29)=6; atm(PTR_COORD,29)=off; env[off+0]= 1.136; env[off+1]= 4.307; env[off+2]=-5.673; off+=3;
atm(CHARGE_OF,30)=6; atm(PTR_COORD,30)=off; env[off+0]= 2.256; env[off+1]= 4.155; env[off+2]=-4.873; off+=3;
atm(CHARGE_OF,31)=6; atm(PTR_COORD,31)=off; env[off+0]= 2.988; env[off+1]= 2.887; env[off+2]=-4.873; off+=3;
atm(CHARGE_OF,32)=6; atm(PTR_COORD,32)=off; env[off+0]= 2.561; env[off+1]= 1.841; env[off+2]=-5.673; off+=3;
atm(CHARGE_OF,33)=6; atm(PTR_COORD,33)=off; env[off+0]= 1.376; env[off+1]= 2.002; env[off+2]=-6.518; off+=3;
atm(CHARGE_OF,34)=6; atm(PTR_COORD,34)=off; env[off+0]=-0.779; env[off+1]= 3.201; env[off+2]=-6.518; off+=3;
atm(CHARGE_OF,35)=6; atm(PTR_COORD,35)=off; env[off+0]=-1.231; env[off+1]= 4.307; env[off+2]=-5.673; off+=3;
atm(CHARGE_OF,36)=6; atm(PTR_COORD,36)=off; env[off+0]=-0.047; env[off+1]= 4.991; env[off+2]=-5.150; off+=3;
atm(CHARGE_OF,37)=6; atm(PTR_COORD,37)=off; env[off+0]=-0.047; env[off+1]= 5.485; env[off+2]=-3.857; off+=3;
atm(CHARGE_OF,38)=6; atm(PTR_COORD,38)=off; env[off+0]= 1.136; env[off+1]= 5.324; env[off+2]=-3.012; off+=3;
atm(CHARGE_OF,39)=6; atm(PTR_COORD,39)=off; env[off+0]= 2.257; env[off+1]= 4.677; env[off+2]=-3.506; off+=3;
atm(CHARGE_OF,40)=6; atm(PTR_COORD,40)=off; env[off+0]= 3.441; env[off+1]= 2.626; env[off+2]=-3.506; off+=3;
atm(CHARGE_OF,41)=6; atm(PTR_COORD,41)=off; env[off+0]= 3.441; env[off+1]= 1.332; env[off+2]=-3.012; off+=3;
atm(CHARGE_OF,42)=6; atm(PTR_COORD,42)=off; env[off+0]= 2.989; env[off+1]= 0.226; env[off+2]=-3.857; off+=3;
atm(CHARGE_OF,43)=6; atm(PTR_COORD,43)=off; env[off+0]= 2.561; env[off+1]= 0.473; env[off+2]=-5.150; off+=3;
atm(CHARGE_OF,44)=6; atm(PTR_COORD,44)=off; env[off+0]= 1.376; env[off+1]=-0.210; env[off+2]=-5.673; off+=3;
atm(CHARGE_OF,45)=6; atm(PTR_COORD,45)=off; env[off+0]= 0.644; env[off+1]= 0.734; env[off+2]=-6.518; off+=3;
atm(CHARGE_OF,46)=6; atm(PTR_COORD,46)=off; env[off+0]=-0.739; env[off+1]= 0.734; env[off+2]=-6.518; off+=3;
atm(CHARGE_OF,47)=6; atm(PTR_COORD,47)=off; env[off+0]=-1.471; env[off+1]= 2.002; env[off+2]=-6.518; off+=3;
atm(CHARGE_OF,48)=6; atm(PTR_COORD,48)=off; env[off+0]=-2.352; env[off+1]= 4.155; env[off+2]=-4.873; off+=3;
atm(CHARGE_OF,49)=6; atm(PTR_COORD,49)=off; env[off+0]=-3.084; env[off+1]= 2.887; env[off+2]=-4.873; off+=3;
atm(CHARGE_OF,50)=6; atm(PTR_COORD,50)=off; env[off+0]=-2.656; env[off+1]= 1.840; env[off+2]=-5.673; off+=3;
atm(CHARGE_OF,51)=6; atm(PTR_COORD,51)=off; env[off+0]=-2.656; env[off+1]= 0.473; env[off+2]=-5.150; off+=3;
atm(CHARGE_OF,52)=6; atm(PTR_COORD,52)=off; env[off+0]=-1.471; env[off+1]=-0.210; env[off+2]=-5.673; off+=3;
atm(CHARGE_OF,53)=6; atm(PTR_COORD,53)=off; env[off+0]=-0.779; env[off+1]=-1.104; env[off+2]=-4.873; off+=3;
atm(CHARGE_OF,54)=6; atm(PTR_COORD,54)=off; env[off+0]= 0.684; env[off+1]=-1.104; env[off+2]=-4.873; off+=3;
atm(CHARGE_OF,55)=6; atm(PTR_COORD,55)=off; env[off+0]= 1.136; env[off+1]=-1.365; env[off+2]=-3.506; off+=3;
atm(CHARGE_OF,56)=6; atm(PTR_COORD,56)=off; env[off+0]= 2.257; env[off+1]=-0.718; env[off+2]=-3.012; off+=3;
atm(CHARGE_OF,57)=6; atm(PTR_COORD,57)=off; env[off+0]= 2.988; env[off+1]= 3.732; env[off+2]=-2.661; off+=3;
atm(CHARGE_OF,58)=6; atm(PTR_COORD,58)=off; env[off+0]= 2.989; env[off+1]= 1.071; env[off+2]=-1.644; off+=3;
atm(CHARGE_OF,59)=6; atm(PTR_COORD,59)=off; env[off+0]= 0.684; env[off+1]= 3.201; env[off+2]=-6.518; off+=3;
// cc-pVDZ
env[off+ 0] = 6665.0; // s
env[off+ 1] = 1000.0;
env[off+ 2] = 228.00;
env[off+ 3] = 64.710;
env[off+ 4] = 21.060;
env[off+ 5] = 7.4950;
env[off+ 6] = 2.7970;
env[off+ 7] = 0.5215;
env[off+ 8] = 0.000692*CINTgto_norm(0,env[off+0]); env[off+16] =-0.000146*CINTgto_norm(0,env[off+0]);
env[off+ 9] = 0.005329*CINTgto_norm(0,env[off+1]); env[off+17] =-0.001154*CINTgto_norm(0,env[off+1]);
env[off+10] = 0.027077*CINTgto_norm(0,env[off+2]); env[off+18] =-0.005725*CINTgto_norm(0,env[off+2]);
env[off+11] = 0.101718*CINTgto_norm(0,env[off+3]); env[off+19] =-0.023312*CINTgto_norm(0,env[off+3]);
env[off+12] = 0.274740*CINTgto_norm(0,env[off+4]); env[off+20] =-0.063955*CINTgto_norm(0,env[off+4]);
env[off+13] = 0.448564*CINTgto_norm(0,env[off+5]); env[off+21] =-0.149981*CINTgto_norm(0,env[off+5]);
env[off+14] = 0.285074*CINTgto_norm(0,env[off+6]); env[off+22] =-0.127262*CINTgto_norm(0,env[off+6]);
env[off+15] = 0.015204*CINTgto_norm(0,env[off+7]); env[off+23] = 0.544529*CINTgto_norm(0,env[off+7]);
env[off+24] = 0.1596; // s
env[off+25] = 1*CINTgto_norm(0,env[off+24]);
env[off+26] = 9.4390; // p
env[off+27] = 2.0020;
env[off+28] = 0.5456;
env[off+29] = 0.038109*CINTgto_norm(1,env[off+26]);
env[off+30] = 0.209480*CINTgto_norm(1,env[off+27]);
env[off+31] = 0.508557*CINTgto_norm(1,env[off+28]);
env[off+32] = 0.1517; // p
env[off+33] = 1*CINTgto_norm(1,env[off+32]);
env[off+34] = 0.55; // d
env[off+35] = 1*CINTgto_norm(2,env[off+34]);
for (i = 0, n = 0; i < natm; i++) {
bas[ATOM_OF +BAS_SLOTS*n] = i;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 8;
bas[NCTR_OF +BAS_SLOTS*n] = 2;
bas[PTR_EXP +BAS_SLOTS*n] = off+0;
bas[PTR_COEFF+BAS_SLOTS*n] = off+8;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = i;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+24;
bas[PTR_COEFF+BAS_SLOTS*n] = off+25;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = i;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+26;
bas[PTR_COEFF+BAS_SLOTS*n] = off+29;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = i;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+32;
bas[PTR_COEFF+BAS_SLOTS*n] = off+33;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = i;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+34;
bas[PTR_COEFF+BAS_SLOTS*n] = off+35;
n++;
}
nbas = n;
run_all(atm, natm, bas, nbas, env);
// 6478s on one core of 3.1G I5 CPU
free(atm);
free(bas);
free(env);
}
double CINTgto_norm_(FINT *n, double *a)
{
return CINTgto_norm(*n, *a);
}
int main()
{
int natm = 8;
int nbas = natm*20;
// ATM_SLOTS = 6; BAS_SLOTS = 8;
int *atm = malloc(sizeof(int) * natm * ATM_SLOTS);
int *bas = malloc(sizeof(int) * nbas * BAS_SLOTS);
double *env = malloc(sizeof(double) * 10000);
int i, j, ia, n, off;
off = PTR_ENV_START; // = 20
atm(CHARGE_OF,0)=6; atm(PTR_COORD,0)=off; env[off+0]= 0.000; env[off+1]= 0.000; env[off+2]= 0.769; off+=3;
atm(CHARGE_OF,1)=1; atm(PTR_COORD,1)=off; env[off+0]= 0.000; env[off+1]= 1.014; env[off+2]= 1.174; off+=3;
atm(CHARGE_OF,2)=1; atm(PTR_COORD,2)=off; env[off+0]=-0.878; env[off+1]=-0.507; env[off+2]= 1.174; off+=3;
atm(CHARGE_OF,3)=1; atm(PTR_COORD,3)=off; env[off+0]= 0.878; env[off+1]=-0.507; env[off+2]= 1.174; off+=3;
atm(CHARGE_OF,4)=6; atm(PTR_COORD,4)=off; env[off+0]= 0.000; env[off+1]= 0.000; env[off+2]=-0.769; off+=3;
atm(CHARGE_OF,5)=1; atm(PTR_COORD,5)=off; env[off+0]= 0.000; env[off+1]= 1.014; env[off+2]=-1.174; off+=3;
atm(CHARGE_OF,6)=1; atm(PTR_COORD,6)=off; env[off+0]=-0.878; env[off+1]=-0.507; env[off+2]=-1.174; off+=3;
atm(CHARGE_OF,7)=1; atm(PTR_COORD,7)=off; env[off+0]= 0.878; env[off+1]=-0.507; env[off+2]=-1.174; off+=3;
// 6-31G
env[off+0 ] = 3047.5249; env[off+6 ] = 0.0018347*CINTgto_norm(0,env[off+0 ]);
env[off+1 ] = 457.36951; env[off+7 ] = 0.0140373*CINTgto_norm(0,env[off+1 ]);
env[off+2 ] = 103.94869; env[off+8 ] = 0.0688426*CINTgto_norm(0,env[off+2 ]);
env[off+3 ] = 29.210155; env[off+9 ] = 0.2321844*CINTgto_norm(0,env[off+3 ]);
env[off+4 ] = 9.2866630; env[off+10] = 0.4679413*CINTgto_norm(0,env[off+4 ]);
env[off+5 ] = 3.1639270; env[off+11] = 0.3623120*CINTgto_norm(0,env[off+5 ]);
env[off+12] = 7.8682724; env[off+15] =-0.1193324*CINTgto_norm(0,env[off+12]);
env[off+13] = 1.8812885; env[off+16] =-0.1608542*CINTgto_norm(0,env[off+13]);
env[off+14] = 0.5442493; env[off+17] = 1.1434564*CINTgto_norm(0,env[off+14]);
env[off+18] = 0.1687144; env[off+19] = 1.0000000*CINTgto_norm(0,env[off+18]);
env[off+20] = 7.8682724; env[off+23] = 0.0689991*CINTgto_norm(1,env[off+20]);
env[off+21] = 1.8812885; env[off+24] = 0.3164240*CINTgto_norm(1,env[off+21]);
env[off+22] = 0.5442493; env[off+25] = 0.7443083*CINTgto_norm(1,env[off+22]);
env[off+26] = 0.1687144; env[off+27] = 1.0000000*CINTgto_norm(1,env[off+26]);
env[off+28] = 18.731137; env[off+31] = 0.0334946*CINTgto_norm(0,env[off+28]);
env[off+29] = 2.8253937; env[off+32] = 0.2347269*CINTgto_norm(0,env[off+29]);
env[off+30] = 0.6401217; env[off+33] = 0.8137573*CINTgto_norm(0,env[off+30]);
env[off+34] = 0.1612778; env[off+35] = 1.0000000*CINTgto_norm(0,env[off+34]);
for (i = 0, ia = 0, n = 0; i < 2; i++) {
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 6;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+0;
bas[PTR_COEFF+BAS_SLOTS*n] = off+6;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+12;
bas[PTR_COEFF+BAS_SLOTS*n] = off+15;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+18;
bas[PTR_COEFF+BAS_SLOTS*n] = off+19;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+20;
bas[PTR_COEFF+BAS_SLOTS*n] = off+23;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+26;
bas[PTR_COEFF+BAS_SLOTS*n] = off+27;
n++;
ia++;
for (j = 0; j < 3; j++) {
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+28;
bas[PTR_COEFF+BAS_SLOTS*n] = off+31;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+34;
bas[PTR_COEFF+BAS_SLOTS*n] = off+35;
n++;
ia++;
}
}
nbas = n;
printf("6-31G basis\n");
run_all(atm, natm, bas, nbas, env);
// 6-311G**
env[off+ 0] = 4563.240; env[off+17] = 0.0019666*CINTgto_norm(0,env[off+ 0]);
env[off+ 1] = 682.0240; env[off+18] = 0.0152306*CINTgto_norm(0,env[off+ 1]);
env[off+ 2] = 154.9730; env[off+19] = 0.0761269*CINTgto_norm(0,env[off+ 2]);
env[off+ 3] = 44.45530; env[off+20] = 0.2608010*CINTgto_norm(0,env[off+ 3]);
env[off+ 4] = 13.02900; env[off+21] = 0.6164620*CINTgto_norm(0,env[off+ 4]);
env[off+ 5] = 1.827730; env[off+22] = 0.2210060*CINTgto_norm(0,env[off+ 5]);
env[off+ 6] = 20.96420; env[off+23] = 0.1146600*CINTgto_norm(0,env[off+ 6]);
env[off+ 7] = 4.803310; env[off+24] = 0.9199990*CINTgto_norm(0,env[off+ 7]);
env[off+ 8] = 1.459330; env[off+25] = -0.003030*CINTgto_norm(0,env[off+ 8]);
env[off+ 9] = 0.483456; env[off+26] = 1.0000000*CINTgto_norm(0,env[off+ 9]);
env[off+10] = 0.145585; env[off+27] = 1.0000000*CINTgto_norm(0,env[off+10]);
env[off+11] = 20.96420; env[off+28] = 0.0402487*CINTgto_norm(1,env[off+11]);
env[off+12] = 4.803310; env[off+29] = 0.2375940*CINTgto_norm(1,env[off+12]);
env[off+13] = 1.459330; env[off+30] = 0.8158540*CINTgto_norm(1,env[off+13]);
env[off+14] = 0.483456; env[off+31] = 1.0000000*CINTgto_norm(1,env[off+14]);
env[off+15] = 0.145585; env[off+32] = 1.0000000*CINTgto_norm(1,env[off+15]);
env[off+16] = 0.626000; env[off+33] = 1.0000000*CINTgto_norm(2,env[off+16]);
env[off+34] = 33.86500; env[off+40] = 0.0254938*CINTgto_norm(0,env[off+34]);
env[off+35] = 5.094790; env[off+41] = 0.1903730*CINTgto_norm(0,env[off+35]);
env[off+36] = 1.158790; env[off+42] = 0.8521610*CINTgto_norm(0,env[off+36]);
env[off+37] = 0.325840; env[off+43] = 1.0000000*CINTgto_norm(0,env[off+37]);
env[off+38] = 0.102741; env[off+44] = 1.0000000*CINTgto_norm(0,env[off+38]);
env[off+39] = 0.750000; env[off+45] = 1.0000000*CINTgto_norm(0,env[off+39]);
for (i = 0, ia = 0, n = 0; i < 2; i++) {
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 6;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+ 0;
bas[PTR_COEFF+BAS_SLOTS*n] = off+17;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+ 6;
bas[PTR_COEFF+BAS_SLOTS*n] = off+23;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+ 9;
bas[PTR_COEFF+BAS_SLOTS*n] = off+26;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+10;
bas[PTR_COEFF+BAS_SLOTS*n] = off+27;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+11;
bas[PTR_COEFF+BAS_SLOTS*n] = off+28;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+14;
bas[PTR_COEFF+BAS_SLOTS*n] = off+31;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+15;
bas[PTR_COEFF+BAS_SLOTS*n] = off+32;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+16;
bas[PTR_COEFF+BAS_SLOTS*n] = off+33;
n++;
ia++;
for (j = 0; j < 3; j++) {
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+34;
bas[PTR_COEFF+BAS_SLOTS*n] = off+40;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+37;
bas[PTR_COEFF+BAS_SLOTS*n] = off+43;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+38;
bas[PTR_COEFF+BAS_SLOTS*n] = off+44;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+39;
bas[PTR_COEFF+BAS_SLOTS*n] = off+45;
n++;
ia++;
}
}
nbas = n;
printf("6-311G(dp) basis\n");
run_all(atm, natm, bas, nbas, env);
// cc-pVDZ, C
env[off+ 0] = 6665.0; env[off+ 8]=0.000692*CINTgto_norm(0,env[off+ 0]); env[off+16]=-0.000146*CINTgto_norm(0,env[off+0]);
env[off+ 1] = 1000.0; env[off+ 9]=0.005329*CINTgto_norm(0,env[off+ 1]); env[off+17]=-0.001154*CINTgto_norm(0,env[off+1]);
env[off+ 2] = 228.00; env[off+10]=0.027077*CINTgto_norm(0,env[off+ 2]); env[off+18]=-0.005725*CINTgto_norm(0,env[off+2]);
env[off+ 3] = 64.710; env[off+11]=0.101718*CINTgto_norm(0,env[off+ 3]); env[off+19]=-0.023312*CINTgto_norm(0,env[off+3]);
env[off+ 4] = 21.060; env[off+12]=0.274740*CINTgto_norm(0,env[off+ 4]); env[off+20]=-0.063955*CINTgto_norm(0,env[off+4]);
env[off+ 5] = 7.4950; env[off+13]=0.448564*CINTgto_norm(0,env[off+ 5]); env[off+21]=-0.149981*CINTgto_norm(0,env[off+5]);
env[off+ 6] = 2.7970; env[off+14]=0.285074*CINTgto_norm(0,env[off+ 6]); env[off+22]=-0.127262*CINTgto_norm(0,env[off+6]);
env[off+ 7] = 0.5215; env[off+15]=0.015204*CINTgto_norm(0,env[off+ 7]); env[off+23]= 0.544529*CINTgto_norm(0,env[off+7]);
env[off+24] = 0.1596; env[off+25]=1.000000*CINTgto_norm(0,env[off+24]);
env[off+26] = 9.4390; env[off+29]=0.038109*CINTgto_norm(1,env[off+26]);
env[off+27] = 2.0020; env[off+30]=0.209480*CINTgto_norm(1,env[off+27]);
env[off+28] = 0.5456; env[off+31]=0.508557*CINTgto_norm(1,env[off+28]);
env[off+32] = 0.1517; env[off+33]=1.000000*CINTgto_norm(1,env[off+32]);
env[off+34] = 0.55 ; env[off+35]=1.000000*CINTgto_norm(2,env[off+34]);
// H
env[off+36] = 13.010; env[off+39]=0.019685*CINTgto_norm(0,env[off+36]);
env[off+37] = 1.9620; env[off+40]=0.137977*CINTgto_norm(0,env[off+37]);
env[off+38] = 0.4446; env[off+41]=0.478148*CINTgto_norm(0,env[off+38]);
env[off+42] = 0.1220; env[off+43]=1 *CINTgto_norm(0,env[off+42]);
env[off+44] = 0.7270; env[off+45]=1 *CINTgto_norm(0,env[off+44]);
for (i = 0, ia = 0, n = 0; i < 2; i++) {
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 8;
bas[NCTR_OF +BAS_SLOTS*n] = 2;
bas[PTR_EXP +BAS_SLOTS*n] = off+0;
bas[PTR_COEFF+BAS_SLOTS*n] = off+8;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+24;
bas[PTR_COEFF+BAS_SLOTS*n] = off+25;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+26;
bas[PTR_COEFF+BAS_SLOTS*n] = off+29;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+32;
bas[PTR_COEFF+BAS_SLOTS*n] = off+33;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+34;
bas[PTR_COEFF+BAS_SLOTS*n] = off+35;
n++;
ia++;
for (j = 0; j < 3; j++) {
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+36;
bas[PTR_COEFF+BAS_SLOTS*n] = off+39;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+42;
bas[PTR_COEFF+BAS_SLOTS*n] = off+43;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+44;
bas[PTR_COEFF+BAS_SLOTS*n] = off+45;
n++;
ia++;
}
}
nbas = n;
printf("cc-pVDZ basis\n");
run_all(atm, natm, bas, nbas, env);
// cc-pVTZ
env[off+ 0] = 8236.0; env[off+18]= 0.000531*CINTgto_norm(0,env[off+ 0]); env[off+26]=-0.000113*CINTgto_norm(0,env[off+ 0]);
env[off+ 1] = 1235.0; env[off+19]= 0.004108*CINTgto_norm(0,env[off+ 1]); env[off+27]=-0.000878*CINTgto_norm(0,env[off+ 1]);
env[off+ 2] = 280.80; env[off+20]= 0.021087*CINTgto_norm(0,env[off+ 2]); env[off+28]=-0.004540*CINTgto_norm(0,env[off+ 2]);
env[off+ 3] = 79.270; env[off+21]= 0.081853*CINTgto_norm(0,env[off+ 3]); env[off+29]=-0.018133*CINTgto_norm(0,env[off+ 3]);
env[off+ 4] = 25.590; env[off+22]= 0.234817*CINTgto_norm(0,env[off+ 4]); env[off+30]=-0.055760*CINTgto_norm(0,env[off+ 4]);
env[off+ 5] = 8.9970; env[off+23]= 0.434401*CINTgto_norm(0,env[off+ 5]); env[off+31]=-0.126895*CINTgto_norm(0,env[off+ 5]);
env[off+ 6] = 3.3190; env[off+24]= 0.346129*CINTgto_norm(0,env[off+ 6]); env[off+32]=-0.170352*CINTgto_norm(0,env[off+ 6]);
env[off+ 7] = 0.3643; env[off+25]=-0.008983*CINTgto_norm(0,env[off+ 7]); env[off+33]= 0.598684*CINTgto_norm(0,env[off+ 7]);
env[off+ 8] = 0.9059; env[off+34]= 1.000000*CINTgto_norm(0,env[off+ 8]);
env[off+ 9] = 0.1285; env[off+35]= 1.000000*CINTgto_norm(0,env[off+ 9]);
env[off+10] = 18.710; env[off+36]= 0.014031*CINTgto_norm(1,env[off+10]);
env[off+11] = 4.1330; env[off+37]= 0.086866*CINTgto_norm(1,env[off+11]);
env[off+12] = 1.2000; env[off+38]= 0.290216*CINTgto_norm(1,env[off+12]);
env[off+13] = 0.3827; env[off+39]= 1.000000*CINTgto_norm(1,env[off+13]);
env[off+14] = 0.1209; env[off+40]= 1.000000*CINTgto_norm(1,env[off+14]);
env[off+15] = 1.0970; env[off+41]= 1.000000*CINTgto_norm(2,env[off+15]);
env[off+16] = 0.3180; env[off+42]= 1.000000*CINTgto_norm(2,env[off+16]);
env[off+17] = 0.7610; env[off+43]= 1.000000*CINTgto_norm(3,env[off+17]);
env[off+44] = 33.870; env[off+52]= 0.006068*CINTgto_norm(0,env[off+44]);
env[off+45] = 5.0950; env[off+53]= 0.045308*CINTgto_norm(0,env[off+45]);
env[off+46] = 1.1590; env[off+54]= 0.202822*CINTgto_norm(0,env[off+46]);
env[off+47] = 0.3258; env[off+55]= 1.000000*CINTgto_norm(0,env[off+47]);
env[off+48] = 0.1027; env[off+56]= 1.000000*CINTgto_norm(0,env[off+48]);
env[off+49] = 1.4070; env[off+57]= 1.000000*CINTgto_norm(1,env[off+49]);
env[off+50] = 0.3880; env[off+58]= 1.000000*CINTgto_norm(1,env[off+50]);
env[off+51] = 1.0570; env[off+59]= 1.000000*CINTgto_norm(2,env[off+51]);
for (i = 0, ia = 0, n = 0; i < 2; i++) {
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 8;
bas[NCTR_OF +BAS_SLOTS*n] = 2;
bas[PTR_EXP +BAS_SLOTS*n] = off+ 0;
bas[PTR_COEFF+BAS_SLOTS*n] = off+18;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+ 8;
bas[PTR_COEFF+BAS_SLOTS*n] = off+34;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+ 9;
bas[PTR_COEFF+BAS_SLOTS*n] = off+35;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+10;
bas[PTR_COEFF+BAS_SLOTS*n] = off+38;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+13;
bas[PTR_COEFF+BAS_SLOTS*n] = off+39;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+14;
bas[PTR_COEFF+BAS_SLOTS*n] = off+40;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+15;
bas[PTR_COEFF+BAS_SLOTS*n] = off+41;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+16;
bas[PTR_COEFF+BAS_SLOTS*n] = off+42;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 3;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+17;
bas[PTR_COEFF+BAS_SLOTS*n] = off+43;
n++;
ia++;
for (j = 0; j < 3; j++) {
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+44;
bas[PTR_COEFF+BAS_SLOTS*n] = off+52;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+47;
bas[PTR_COEFF+BAS_SLOTS*n] = off+55;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+48;
bas[PTR_COEFF+BAS_SLOTS*n] = off+56;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+49;
bas[PTR_COEFF+BAS_SLOTS*n] = off+57;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+50;
bas[PTR_COEFF+BAS_SLOTS*n] = off+58;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+51;
bas[PTR_COEFF+BAS_SLOTS*n] = off+59;
n++;
ia++;
}
}
nbas = n;
printf("cc-pVTZ basis\n");
run_all(atm, natm, bas, nbas, env);
env[off+ 0] = 33980.; env[off+24]= 0.000091*CINTgto_norm(0,env[off+ 0]); env[off+33]= -0.000019*CINTgto_norm(0,env[off+0]);
env[off+ 1] = 5089.0; env[off+25]= 0.000704*CINTgto_norm(0,env[off+ 1]); env[off+34]= -0.000151*CINTgto_norm(0,env[off+1]);
env[off+ 2] = 1157.0; env[off+26]= 0.003693*CINTgto_norm(0,env[off+ 2]); env[off+35]= -0.000785*CINTgto_norm(0,env[off+2]);
env[off+ 3] = 326.60; env[off+27]= 0.015360*CINTgto_norm(0,env[off+ 3]); env[off+36]= -0.003324*CINTgto_norm(0,env[off+3]);
env[off+ 4] = 106.10; env[off+28]= 0.052929*CINTgto_norm(0,env[off+ 4]); env[off+37]= -0.011512*CINTgto_norm(0,env[off+4]);
env[off+ 5] = 38.110; env[off+29]= 0.147043*CINTgto_norm(0,env[off+ 5]); env[off+38]= -0.034160*CINTgto_norm(0,env[off+5]);
env[off+ 6] = 14.750; env[off+30]= 0.305631*CINTgto_norm(0,env[off+ 6]); env[off+39]= -0.077173*CINTgto_norm(0,env[off+6]);
env[off+ 7] = 6.0350; env[off+31]= 0.399345*CINTgto_norm(0,env[off+ 7]); env[off+40]= -0.141493*CINTgto_norm(0,env[off+7]);
env[off+ 8] = 2.5300; env[off+32]= 0.217051*CINTgto_norm(0,env[off+ 8]); env[off+41]= -0.118019*CINTgto_norm(0,env[off+8]);
env[off+ 9] = 0.7355; env[off+42]= 1.000000*CINTgto_norm(0,env[off+ 9]);
env[off+10] = 0.2905; env[off+43]= 1.000000*CINTgto_norm(0,env[off+10]);
env[off+11] = 0.1111; env[off+44]= 1.000000*CINTgto_norm(0,env[off+11]);
env[off+12] = 34.510; env[off+45]= 0.005378*CINTgto_norm(1,env[off+12]);
env[off+13] = 7.9150; env[off+46]= 0.036132*CINTgto_norm(1,env[off+13]);
env[off+14] = 2.3680; env[off+47]= 0.142493*CINTgto_norm(1,env[off+14]);
env[off+15] = 0.8132; env[off+48]= 1.000000*CINTgto_norm(1,env[off+15]);
env[off+16] = 0.2890; env[off+49]= 1.000000*CINTgto_norm(1,env[off+16]);
env[off+17] = 0.1007; env[off+50]= 1.000000*CINTgto_norm(1,env[off+17]);
env[off+18] = 1.8480; env[off+51]= 1.000000*CINTgto_norm(2,env[off+18]);
env[off+19] = 0.6490; env[off+52]= 1.000000*CINTgto_norm(2,env[off+19]);
env[off+20] = 0.2280; env[off+53]= 1.000000*CINTgto_norm(2,env[off+20]);
env[off+21] = 1.4190; env[off+54]= 1.000000*CINTgto_norm(3,env[off+21]);
env[off+22] = 0.4850; env[off+55]= 1.000000*CINTgto_norm(3,env[off+22]);
env[off+23] = 1.0110; env[off+56]= 1.000000*CINTgto_norm(4,env[off+23]);
env[off+57] = 82.64; env[off+69] = 0.002006*CINTgto_norm(0,env[off+57]);
env[off+58] = 12.41; env[off+70] = 0.015343*CINTgto_norm(0,env[off+58]);
env[off+59] = 2.824; env[off+71] = 0.075579*CINTgto_norm(0,env[off+59]);
env[off+60] = 0.797; env[off+72] = 1.000000*CINTgto_norm(0,env[off+60]);
env[off+61] = 0.258; env[off+73] = 1.000000*CINTgto_norm(0,env[off+61]);
env[off+62] = 0.089; env[off+74] = 1.000000*CINTgto_norm(0,env[off+62]);
env[off+63] = 2.292; env[off+75] = 1.000000*CINTgto_norm(1,env[off+63]);
env[off+64] = 0.838; env[off+76] = 1.000000*CINTgto_norm(1,env[off+64]);
env[off+65] = 0.292; env[off+77] = 1.000000*CINTgto_norm(1,env[off+65]);
env[off+66] = 2.062; env[off+78] = 1.000000*CINTgto_norm(2,env[off+66]);
env[off+67] = 0.662; env[off+79] = 1.000000*CINTgto_norm(2,env[off+67]);
env[off+68] = 1.397; env[off+80] = 1.000000*CINTgto_norm(3,env[off+68]);
for (i = 0, ia = 0, n = 0; i < 2; i++) {
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 8;
bas[NCTR_OF +BAS_SLOTS*n] = 2;
bas[PTR_EXP +BAS_SLOTS*n] = off+ 0;
bas[PTR_COEFF+BAS_SLOTS*n] = off+24;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+ 9;
bas[PTR_COEFF+BAS_SLOTS*n] = off+42;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+10;
bas[PTR_COEFF+BAS_SLOTS*n] = off+43;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+11;
bas[PTR_COEFF+BAS_SLOTS*n] = off+44;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+12;
bas[PTR_COEFF+BAS_SLOTS*n] = off+45;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+15;
bas[PTR_COEFF+BAS_SLOTS*n] = off+48;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+16;
bas[PTR_COEFF+BAS_SLOTS*n] = off+49;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+17;
bas[PTR_COEFF+BAS_SLOTS*n] = off+50;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+18;
bas[PTR_COEFF+BAS_SLOTS*n] = off+51;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+19;
bas[PTR_COEFF+BAS_SLOTS*n] = off+52;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+20;
bas[PTR_COEFF+BAS_SLOTS*n] = off+53;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 3;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+21;
bas[PTR_COEFF+BAS_SLOTS*n] = off+54;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 3;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+22;
bas[PTR_COEFF+BAS_SLOTS*n] = off+55;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 4;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+23;
bas[PTR_COEFF+BAS_SLOTS*n] = off+56;
n++;
ia++;
for (j = 0; j < 3; j++) {
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 3;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+57;
bas[PTR_COEFF+BAS_SLOTS*n] = off+69;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+60;
bas[PTR_COEFF+BAS_SLOTS*n] = off+72;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+61;
bas[PTR_COEFF+BAS_SLOTS*n] = off+73;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 0;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+62;
bas[PTR_COEFF+BAS_SLOTS*n] = off+74;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+63;
bas[PTR_COEFF+BAS_SLOTS*n] = off+75;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+64;
bas[PTR_COEFF+BAS_SLOTS*n] = off+76;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 1;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+65;
bas[PTR_COEFF+BAS_SLOTS*n] = off+77;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+66;
bas[PTR_COEFF+BAS_SLOTS*n] = off+78;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 2;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+67;
bas[PTR_COEFF+BAS_SLOTS*n] = off+79;
n++;
bas[ATOM_OF +BAS_SLOTS*n] = ia;
bas[ANG_OF +BAS_SLOTS*n] = 3;
bas[NPRIM_OF +BAS_SLOTS*n] = 1;
bas[NCTR_OF +BAS_SLOTS*n] = 1;
bas[PTR_EXP +BAS_SLOTS*n] = off+68;
bas[PTR_COEFF+BAS_SLOTS*n] = off+80;
n++;
ia++;
}
}
nbas = n;
printf("cc-pVQZ basis\n");
run_all(atm, natm, bas, nbas, env);
free(atm);
free(bas);
free(env);
}
void CINTOpt_setij(CINTOpt *opt, FINT *ng,
FINT *atm, FINT natm,
FINT *bas, FINT nbas, double *env)
{
FINT i, j, ip, jp, io, jo, off;
if (opt->prim_offset == NULL) {
opt->prim_offset = (FINT *)malloc(sizeof(FINT) * nbas);
opt->tot_prim = 0;
for (i = 0; i < nbas; i++) {
opt->prim_offset[i] = opt->tot_prim;
opt->tot_prim += bas(NPRIM_OF, i);
}
}
FINT ijkl_inc;
if ((ng[IINC]+ng[JINC]) > (ng[KINC]+ng[LINC])) {
ijkl_inc = ng[IINC] + ng[JINC];
} else {
ijkl_inc = ng[KINC] + ng[LINC];
}
FINT iprim, ictr, jprim, jctr, il, jl;
double eij, aij, rr, maxci, maxcj, rirj_g4d;
double *ai, *aj, *ri, *rj, *ci, *cj;
double *expij, *rij;
FINT *cceij;
opt->expij = (double **)malloc(sizeof(double *) * opt->tot_prim);
opt->rij = (double **)malloc(sizeof(double *) * opt->tot_prim);
opt->cceij = (FINT **)malloc(sizeof(FINT *) * opt->tot_prim);
for (i = 0; i < nbas; i++) {
ri = env + atm(PTR_COORD,bas(ATOM_OF,i));
ai = env + bas(PTR_EXP,i);
io = opt->prim_offset[i];
iprim = bas(NPRIM_OF,i);
ictr = bas(NCTR_OF,i);
ci = env + bas(PTR_COEFF,i);
// For derivative/dipole operator, the l-value in g2e is virtually increased
il = bas(ANG_OF,i);
for (ip = 0; ip < bas(NPRIM_OF,i); ip++) {
maxci = max_pgto_coeff(ci, iprim, ictr, ip);
maxci = maxci / CINTgto_norm(bas(ANG_OF,i), ai[ip]);
expij = (double *)malloc(sizeof(double)*opt->tot_prim);
rij = (double *)malloc(sizeof(double)*opt->tot_prim*3);
cceij = (FINT *)malloc(sizeof(FINT) * opt->tot_prim);
opt->expij[io+ip] = expij;
opt->rij[io+ip] = rij;
opt->cceij[io+ip] = cceij;
for (j = 0; j < nbas; j++) {
rj = env + atm(PTR_COORD,bas(ATOM_OF,j));
aj = env + bas(PTR_EXP,j);
jo = opt->prim_offset[j];
jprim = bas(NPRIM_OF,j);
jctr = bas(NCTR_OF,j);
cj = env + bas(PTR_COEFF,j);
jl = bas(ANG_OF,j);
rr = (ri[0]-rj[0])*(ri[0]-rj[0])
+ (ri[1]-rj[1])*(ri[1]-rj[1])
+ (ri[2]-rj[2])*(ri[2]-rj[2]);
for (jp = 0; jp < bas(NPRIM_OF,j); jp++) {
maxcj = max_pgto_coeff(cj, jprim, jctr, jp);
maxcj = maxcj / CINTgto_norm(bas(ANG_OF,j), aj[jp]);
aij = ai[ip] + aj[jp];
off = jo + jp;
eij = rr * ai[ip] * aj[jp] / aij;
expij[off] = exp(-eij);
rij[off*3+0] = (ai[ip]*ri[0] + aj[jp]*rj[0]) / aij;
rij[off*3+1] = (ai[ip]*ri[1] + aj[jp]*rj[1]) / aij;
rij[off*3+2] = (ai[ip]*ri[2] + aj[jp]*rj[2]) / aij;
if (maxci*maxcj == 0) {
cceij[off] = 750;
} else if (rr > 1e-12) {
/* value estimation based on g0_2e_2d and g0_xx2d_4d,
* value/exp(-eij) ~< (il+jl+2)!*(aij/2)^(il+jl)*(ri_or_rj-rij)^(ij+jl)*rirj^max(il,jl)
* ~< (il+jl+2)!*(aij/2)^(il+jl)*|rirj|^((il+jl)+max(il,jl))
* But in practice, |rirj|^((il+jl)/2) is large enough to cover all other factors */
rirj_g4d = pow(rr+0.5, (il+jl+ijkl_inc+1)/2);
cceij[off] = eij - log(maxci*maxcj*rirj_g4d);
} else {
/* If basis on the same center, include the (ss|ss)^{1/2} contribution
* (ss|ss) = 2\sqrt{aij/pi} */
cceij[off] = -log(maxci*maxcj) - log(aij)/4;
}
}
}
}
}
}
void CINTOpt_setij(CINTOpt *opt, FINT *ng,
const FINT *atm, const FINT natm,
const FINT *bas, const FINT nbas, const double *env)
{
FINT i, j, ip, jp, io, jo, off;
if (!opt->prim_offset) {
opt->prim_offset = (FINT *)malloc(sizeof(FINT) * nbas);
opt->tot_prim = 0;
for (i = 0; i < nbas; i++) {
opt->prim_offset[i] = opt->tot_prim;
opt->tot_prim += bas(NPRIM_OF, i);
}
}
FINT ik_inc, jl_inc;
if ((ng[IINC]+ng[JINC]) > (ng[KINC]+ng[LINC])) {
ik_inc = ng[IINC];
jl_inc = ng[JINC];
} else {
ik_inc = ng[KINC];
jl_inc = ng[LINC];
}
FINT iprim, ictr, jprim, jctr, il, jl;
double eij, aij, rr, maxci, maxcj, rirj_g4d;
const double *ai, *aj, *ri, *rj, *ci, *cj;
double *expij, *rij;
FINT *cceij;
opt->expij = (double **)malloc(sizeof(double *) * opt->tot_prim);
opt->rij = (double **)malloc(sizeof(double *) * opt->tot_prim);
opt->cceij = (FINT **)malloc(sizeof(FINT *) * opt->tot_prim);
for (i = 0; i < nbas; i++) {
ri = env + atm(PTR_COORD,bas(ATOM_OF,i));
ai = env + bas(PTR_EXP,i);
io = opt->prim_offset[i];
iprim = bas(NPRIM_OF,i);
ictr = bas(NCTR_OF,i);
ci = env + bas(PTR_COEFF,i);
// For derivative/dipole operator, the l-value in g2e is virtually increased
il = bas(ANG_OF,i) + ik_inc;
for (ip = 0; ip < bas(NPRIM_OF,i); ip++) {
maxci = max_pgto_coeff(ci, iprim, ictr, ip);
maxci = maxci / CINTgto_norm(il, ai[ip]);
expij = (double *)malloc(sizeof(double)*opt->tot_prim);
rij = (double *)malloc(sizeof(double)*opt->tot_prim*3);
cceij = (FINT *)malloc(sizeof(FINT) * opt->tot_prim);
opt->expij[io+ip] = expij;
opt->rij[io+ip] = rij;
opt->cceij[io+ip] = cceij;
for (j = 0; j < nbas; j++) {
rj = env + atm(PTR_COORD,bas(ATOM_OF,j));
aj = env + bas(PTR_EXP,j);
jo = opt->prim_offset[j];
jprim = bas(NPRIM_OF,j);
jctr = bas(NCTR_OF,j);
cj = env + bas(PTR_COEFF,j);
jl = bas(ANG_OF,j) + jl_inc;
rr = (ri[0]-rj[0])*(ri[0]-rj[0])
+ (ri[1]-rj[1])*(ri[1]-rj[1])
+ (ri[2]-rj[2])*(ri[2]-rj[2]);
for (jp = 0; jp < bas(NPRIM_OF,j); jp++) {
maxcj = max_pgto_coeff(cj, jprim, jctr, jp);
maxcj = maxcj/CINTgto_norm(jl, aj[jp]);
aij = ai[ip] + aj[jp];
off = jo + jp;
eij = rr * ai[ip] * aj[jp] / aij;
expij[off] = exp(-eij);
rij[off*3+0] = (ai[ip]*ri[0] + aj[jp]*rj[0]) / aij;
rij[off*3+1] = (ai[ip]*ri[1] + aj[jp]*rj[1]) / aij;
rij[off*3+2] = (ai[ip]*ri[2] + aj[jp]*rj[2]) / aij;
/* estimation of the value, based on g0_2e_2d and g0_xx2d_4d,
* value ~< exp(-eij)*(il+jl+2)!*(aij/2)^(il+jl)*(ri_or_rj-rij)^(ij+jl)*rirj^max(il,jl)
* ~< * exp(-eij)*(il+jl+2)!*(aij/2)^(il+jl)*rirj^((il+jl)+max(il,jl))
* But in practice, rirj^((il+jl)/2) is usually large enough to cover all other factors */
/* rr+1 to prevent log() diverge when i,j on same center */
rirj_g4d = pow((rr+1), (il+jl+1)/2);
/*cceij[off] =-log(expij[off]*maxci*maxcj*rirj_g4d);
when eij is big, expij == 0, singular value in cceij */
cceij[off] = eij - log(maxci*maxcj*rirj_g4d);
}
}
}
}
}
int main()
{
int natm = 2;
int nbas = 4;
// ATM_SLOTS = 6; BAS_SLOTS = 8;
int *atm = malloc(sizeof(int) * natm * ATM_SLOTS);
int *bas = malloc(sizeof(int) * nbas * BAS_SLOTS);
double *env = malloc(sizeof(double) * 10000);
int i, n, off;
off = PTR_ENV_START; // = 20
i = 0;
atm[CHARGE_OF + ATM_SLOTS * i] = 1;
atm[PTR_COORD + ATM_SLOTS * i] = off;
env[off + 0] = 0; // x (Bohr)
env[off + 1] = 0; // y (Bohr)
env[off + 2] =-.8; // z (Bohr)
i++;
off += 3;
atm[CHARGE_OF + ATM_SLOTS * i] = 1;
atm[PTR_COORD + ATM_SLOTS * i] = off;
env[off + 0] = 0;
env[off + 1] = 0;
env[off + 2] =.8; // (Bohr)
i++;
off += 3;
n = 0;
/* basis #0 with kappa > 0 => p_1/2 */
bas[ATOM_OF + BAS_SLOTS * n] = 0;
bas[ANG_OF + BAS_SLOTS * n] = 0;
bas[NPRIM_OF + BAS_SLOTS * n] = 3;
bas[NCTR_OF + BAS_SLOTS * n] = 2;
bas[KAPPA_OF + BAS_SLOTS * n] = 1;
bas[PTR_EXP + BAS_SLOTS * n] = off;
env[off + 0] = 6.;
env[off + 1] = 2.;
env[off + 2] = .8;
off += 3;
bas[PTR_COEFF+ BAS_SLOTS * n] = off;
env[off + 0] = .7 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+0]);
env[off + 1] = .6 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+1]);
env[off + 2] = .5 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+2]);
env[off + 3] = .4 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+0]);
env[off + 4] = .3 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+1]);
env[off + 5] = .2 * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]+2]);
off += 6;
n++;
/* basis #1 with kappa = 0 => p_1/2, p_3/2 */
bas[ATOM_OF + BAS_SLOTS * n] = 0;
bas[ANG_OF + BAS_SLOTS * n] = 1;
bas[NPRIM_OF + BAS_SLOTS * n] = 1;
bas[NCTR_OF + BAS_SLOTS * n] = 1;
bas[KAPPA_OF + BAS_SLOTS * n] = 0;
bas[PTR_EXP + BAS_SLOTS * n] = off;
env[off + 0] = .9;
off += 1;
bas[PTR_COEFF+ BAS_SLOTS * n] = off;
env[off + 0] = 1. * CINTgto_norm(bas[ANG_OF+BAS_SLOTS*n], env[bas[PTR_EXP+BAS_SLOTS*n]]);
off += 1;
n++;
/* basis #2 == basis #0 */
bas[ATOM_OF + BAS_SLOTS * n] = 1;
bas[ANG_OF + BAS_SLOTS * n] = bas[ANG_OF + BAS_SLOTS * 0];
bas[NPRIM_OF + BAS_SLOTS * n] = bas[NPRIM_OF + BAS_SLOTS * 0];
bas[NCTR_OF + BAS_SLOTS * n] = bas[NCTR_OF + BAS_SLOTS * 0];
bas[KAPPA_OF + BAS_SLOTS * n] = bas[KAPPA_OF + BAS_SLOTS * 0];
bas[PTR_EXP + BAS_SLOTS * n] = bas[PTR_EXP + BAS_SLOTS * 0];
bas[PTR_COEFF+ BAS_SLOTS * n] = bas[PTR_COEFF+ BAS_SLOTS * 0];
n++;
/* basis #3 == basis #1 */
bas[ATOM_OF + BAS_SLOTS * n] = 1;
bas[ANG_OF + BAS_SLOTS * n] = bas[ANG_OF + BAS_SLOTS * 1];
bas[NPRIM_OF + BAS_SLOTS * n] = bas[NPRIM_OF + BAS_SLOTS * 1];
bas[NCTR_OF + BAS_SLOTS * n] = bas[NCTR_OF + BAS_SLOTS * 1];
bas[KAPPA_OF + BAS_SLOTS * n] = bas[KAPPA_OF + BAS_SLOTS * 1];
bas[PTR_EXP + BAS_SLOTS * n] = bas[PTR_EXP + BAS_SLOTS * 1];
bas[PTR_COEFF+ BAS_SLOTS * n] = bas[PTR_COEFF+ BAS_SLOTS * 1];
n++;
/*
* call one-electron spinor integrals
*/
int j, k, l;
int di, dj, dk, dl;
int shls[4];
double complex *buf;
i = 0; shls[0] = i; di = CINTcgto_spinor(i, bas);
j = 1; shls[1] = j; dj = CINTcgto_spinor(j, bas);
buf = malloc(sizeof(double complex) * di * dj);
if (0 != cint1e_spnucsp(buf, shls, atm, natm, bas, nbas, env)) {
printf("This integral is not 0.\n");
} else {
printf("This integral is 0.\n");
}
free(buf);
/*
* call two-electron spinor integrals
*/
i = 0; shls[0] = i; di = CINTcgto_spinor(i, bas);
j = 1; shls[1] = j; dj = CINTcgto_spinor(j, bas);
k = 2; shls[2] = k; dk = CINTcgto_spinor(k, bas);
l = 2; shls[3] = l; dl = CINTcgto_spinor(l, bas);
buf = malloc(sizeof(double complex) * di * dj * dk * dl);
if (0 != cint2e_spsp1(buf, shls, atm, natm, bas, nbas, env, NULL)) {
printf("This integral is not 0.\n");
} else {
printf("This integral is 0.\n");
}
free(buf);
CINTOpt *opt = NULL;
cint2e_spsp1_optimizer(&opt, atm, natm, bas, nbas, env);
i = 0; shls[0] = i; di = CINTcgto_spinor(i, bas);
j = 1; shls[1] = j; dj = CINTcgto_spinor(j, bas);
k = 2; shls[2] = k; dk = CINTcgto_spinor(k, bas);
l = 2; shls[3] = l; dl = CINTcgto_spinor(l, bas);
buf = malloc(sizeof(double complex) * di * dj * dk * dl);
if (0 != cint2e_spsp1(buf, shls, atm, natm, bas, nbas, env, opt)) {
printf("This integral is not 0.\n");
} else {
printf("This integral is 0.\n");
}
free(buf);
CINTdel_optimizer(&opt);
free(atm);
free(bas);
free(env);
}
