/* <SIGMA DOT P i|OVLP |SIGMA DOT P SIGMA DOT P j> */
void CINTgout1e_int1e_spspsp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) {
FINT nf = envs->nf;
FINT ix, iy, iz, n;
double *g0 = g;
double *g1 = g0 + envs->g_size * 3;
double *g2 = g1 + envs->g_size * 3;
double *g3 = g2 + envs->g_size * 3;
double *g4 = g3 + envs->g_size * 3;
double *g5 = g4 + envs->g_size * 3;
double *g6 = g5 + envs->g_size * 3;
double *g7 = g6 + envs->g_size * 3;
double s[27];
G1E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0);
G1E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0);
G1E_D_J(g3, g2, envs->i_l+1, envs->j_l+0, 0);
G1E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0);
G1E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0);
G1E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0);
G1E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0);
for (n = 0; n < nf; n++) {
ix = idx[0+n*3];
iy = idx[1+n*3];
iz = idx[2+n*3];
s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0];
s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0];
s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0];
s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0];
s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0];
s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0];
s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0];
s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0];
s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0];
s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0];
s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0];
s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0];
s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0];
s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0];
s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0];
s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0];
s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0];
s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0];
s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0];
s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0];
s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0];
s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0];
s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0];
s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0];
s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0];
s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0];
s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0];
gout[n*4+0] += - s[0] - s[12] - s[24];
gout[n*4+1] += - s[1] - s[13] - s[25];
gout[n*4+2] += - s[2] - s[14] - s[26];
gout[n*4+3] += 0;
}}
/* <NABLA i|OVLP |j> */
static void CINTgout1e_cint1e_ipovlp_sph(double *g,
double *gout, const FINT *idx, const CINTEnvVars *envs) {
const double *env = envs->env;
const FINT nf = envs->nf;
const FINT i_l = envs->i_l;
const FINT j_l = envs->j_l;
const double *ri = envs->ri;
const double *rj = envs->rj;
FINT ix, iy, iz, n;
double *g0 = g;
double *g1 = g0 + envs->g_size * 3;
double *g2 = g1 + envs->g_size * 3;
double s[3];
G1E_D_I(g1, g0, i_l+0, j_l);
for (n = 0; n < nf; n++, idx+=3) {
ix = idx[0];
iy = idx[1];
iz = idx[2];
s[0] = g1[ix] * g0[iy] * g0[iz];
s[1] = g0[ix] * g1[iy] * g0[iz];
s[2] = g0[ix] * g0[iy] * g1[iz];
gout[0] += + s[0];
gout[1] += + s[1];
gout[2] += + s[2];
gout += 3;
}}
/* <NABLA i|OVLP |NABLA j> */
static void CINTgout1e_cint1e_ipovlpip_sph(double *g,
double *gout, const FINT *idx, const CINTEnvVars *envs) {
const double *env = envs->env;
const FINT nf = envs->nf;
const FINT i_l = envs->i_l;
const FINT j_l = envs->j_l;
const double *ri = envs->ri;
const double *rj = envs->rj;
FINT ix, iy, iz, n;
double *g0 = g;
double *g1 = g0 + envs->g_size * 3;
double *g2 = g1 + envs->g_size * 3;
double *g3 = g2 + envs->g_size * 3;
double *g4 = g3 + envs->g_size * 3;
double s[9];
G1E_D_J(g1, g0, i_l+1, j_l+0);
G1E_D_I(g2, g0, i_l+0, j_l);
G1E_D_I(g3, g1, i_l+0, j_l);
for (n = 0; n < nf; n++, idx+=3) {
ix = idx[0];
iy = idx[1];
iz = idx[2];
s[0] = g3[ix] * g0[iy] * g0[iz];
s[1] = g2[ix] * g1[iy] * g0[iz];
s[2] = g2[ix] * g0[iy] * g1[iz];
s[3] = g1[ix] * g2[iy] * g0[iz];
s[4] = g0[ix] * g3[iy] * g0[iz];
s[5] = g0[ix] * g2[iy] * g1[iz];
s[6] = g1[ix] * g0[iy] * g2[iz];
s[7] = g0[ix] * g1[iy] * g2[iz];
s[8] = g0[ix] * g0[iy] * g3[iz];
gout[0] += + s[0];
gout[1] += + s[1];
gout[2] += + s[2];
gout[3] += + s[3];
gout[4] += + s[4];
gout[5] += + s[5];
gout[6] += + s[6];
gout[7] += + s[7];
gout[8] += + s[8];
gout += 9;
}}
/* <SIGMA DOT P i|NUC |j> */
void CINTgout1e_int1e_spnuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) {
FINT nf = envs->nf;
FINT ix, iy, iz, n;
double *g0 = g;
double *g1 = g0 + envs->g_size * 3;
double s[3];
G1E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0);
for (n = 0; n < nf; n++) {
ix = idx[0+n*3];
iy = idx[1+n*3];
iz = idx[2+n*3];
s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0];
s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0];
s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0];
gout[n*4+0] += + s[0];
gout[n*4+1] += + s[1];
gout[n*4+2] += + s[2];
gout[n*4+3] += 0;
}}
/* <NABLA i|P DOT P |NABLA j> */
static void CINTgout1e_cint1e_ipkinip_sph(double *g,
double *gout, const FINT *idx, const CINTEnvVars *envs) {
const double *env = envs->env;
const FINT nf = envs->nf;
const FINT i_l = envs->i_l;
const FINT j_l = envs->j_l;
const double *ri = envs->ri;
const double *rj = envs->rj;
FINT ix, iy, iz, n;
double *g0 = g;
double *g1 = g0 + envs->g_size * 3;
double *g2 = g1 + envs->g_size * 3;
double *g3 = g2 + envs->g_size * 3;
double *g4 = g3 + envs->g_size * 3;
double *g5 = g4 + envs->g_size * 3;
double *g6 = g5 + envs->g_size * 3;
double *g7 = g6 + envs->g_size * 3;
double *g8 = g7 + envs->g_size * 3;
double *g9 = g8 + envs->g_size * 3;
double *g10 = g9 + envs->g_size * 3;
double *g11 = g10 + envs->g_size * 3;
double *g12 = g11 + envs->g_size * 3;
double *g13 = g12 + envs->g_size * 3;
double *g14 = g13 + envs->g_size * 3;
double *g15 = g14 + envs->g_size * 3;
double *g16 = g15 + envs->g_size * 3;
double s[81];
G1E_D_J(g1, g0, i_l+1, j_l+0);
G1E_D_J(g2, g0, i_l+1, j_l+1);
G1E_D_J(g3, g2, i_l+1, j_l+0);
G1E_D_J(g4, g0, i_l+1, j_l+2);
G1E_D_J(g5, g4, i_l+1, j_l+0);
G1E_D_J(g6, g4, i_l+1, j_l+1);
G1E_D_J(g7, g6, i_l+1, j_l+0);
G1E_D_I(g8, g0, i_l+0, j_l);
G1E_D_I(g9, g1, i_l+0, j_l);
G1E_D_I(g10, g2, i_l+0, j_l);
G1E_D_I(g11, g3, i_l+0, j_l);
G1E_D_I(g12, g4, i_l+0, j_l);
G1E_D_I(g13, g5, i_l+0, j_l);
G1E_D_I(g14, g6, i_l+0, j_l);
G1E_D_I(g15, g7, i_l+0, j_l);
for (n = 0; n < nf; n++, idx+=3) {
ix = idx[0];
iy = idx[1];
iz = idx[2];
s[0] = g15[ix] * g0[iy] * g0[iz];
s[1] = g14[ix] * g1[iy] * g0[iz];
s[2] = g14[ix] * g0[iy] * g1[iz];
s[3] = g13[ix] * g2[iy] * g0[iz];
s[4] = g12[ix] * g3[iy] * g0[iz];
s[5] = g12[ix] * g2[iy] * g1[iz];
s[6] = g13[ix] * g0[iy] * g2[iz];
s[7] = g12[ix] * g1[iy] * g2[iz];
s[8] = g12[ix] * g0[iy] * g3[iz];
s[9] = g11[ix] * g4[iy] * g0[iz];
s[10] = g10[ix] * g5[iy] * g0[iz];
s[11] = g10[ix] * g4[iy] * g1[iz];
s[12] = g9[ix] * g6[iy] * g0[iz];
s[13] = g8[ix] * g7[iy] * g0[iz];
s[14] = g8[ix] * g6[iy] * g1[iz];
s[15] = g9[ix] * g4[iy] * g2[iz];
s[16] = g8[ix] * g5[iy] * g2[iz];
s[17] = g8[ix] * g4[iy] * g3[iz];
s[18] = g11[ix] * g0[iy] * g4[iz];
s[19] = g10[ix] * g1[iy] * g4[iz];
s[20] = g10[ix] * g0[iy] * g5[iz];
s[21] = g9[ix] * g2[iy] * g4[iz];
s[22] = g8[ix] * g3[iy] * g4[iz];
s[23] = g8[ix] * g2[iy] * g5[iz];
s[24] = g9[ix] * g0[iy] * g6[iz];
s[25] = g8[ix] * g1[iy] * g6[iz];
s[26] = g8[ix] * g0[iy] * g7[iz];
s[27] = g7[ix] * g8[iy] * g0[iz];
s[28] = g6[ix] * g9[iy] * g0[iz];
s[29] = g6[ix] * g8[iy] * g1[iz];
s[30] = g5[ix] * g10[iy] * g0[iz];
s[31] = g4[ix] * g11[iy] * g0[iz];
s[32] = g4[ix] * g10[iy] * g1[iz];
s[33] = g5[ix] * g8[iy] * g2[iz];
s[34] = g4[ix] * g9[iy] * g2[iz];
s[35] = g4[ix] * g8[iy] * g3[iz];
s[36] = g3[ix] * g12[iy] * g0[iz];
s[37] = g2[ix] * g13[iy] * g0[iz];
s[38] = g2[ix] * g12[iy] * g1[iz];
s[39] = g1[ix] * g14[iy] * g0[iz];
s[40] = g0[ix] * g15[iy] * g0[iz];
s[41] = g0[ix] * g14[iy] * g1[iz];
s[42] = g1[ix] * g12[iy] * g2[iz];
s[43] = g0[ix] * g13[iy] * g2[iz];
s[44] = g0[ix] * g12[iy] * g3[iz];
s[45] = g3[ix] * g8[iy] * g4[iz];
s[46] = g2[ix] * g9[iy] * g4[iz];
s[47] = g2[ix] * g8[iy] * g5[iz];
s[48] = g1[ix] * g10[iy] * g4[iz];
s[49] = g0[ix] * g11[iy] * g4[iz];
s[50] = g0[ix] * g10[iy] * g5[iz];
s[51] = g1[ix] * g8[iy] * g6[iz];
s[52] = g0[ix] * g9[iy] * g6[iz];
s[53] = g0[ix] * g8[iy] * g7[iz];
s[54] = g7[ix] * g0[iy] * g8[iz];
s[55] = g6[ix] * g1[iy] * g8[iz];
s[56] = g6[ix] * g0[iy] * g9[iz];
s[57] = g5[ix] * g2[iy] * g8[iz];
s[58] = g4[ix] * g3[iy] * g8[iz];
s[59] = g4[ix] * g2[iy] * g9[iz];
s[60] = g5[ix] * g0[iy] * g10[iz];
s[61] = g4[ix] * g1[iy] * g10[iz];
s[62] = g4[ix] * g0[iy] * g11[iz];
s[63] = g3[ix] * g4[iy] * g8[iz];
s[64] = g2[ix] * g5[iy] * g8[iz];
s[65] = g2[ix] * g4[iy] * g9[iz];
s[66] = g1[ix] * g6[iy] * g8[iz];
s[67] = g0[ix] * g7[iy] * g8[iz];
s[68] = g0[ix] * g6[iy] * g9[iz];
s[69] = g1[ix] * g4[iy] * g10[iz];
s[70] = g0[ix] * g5[iy] * g10[iz];
s[71] = g0[ix] * g4[iy] * g11[iz];
s[72] = g3[ix] * g0[iy] * g12[iz];
s[73] = g2[ix] * g1[iy] * g12[iz];
s[74] = g2[ix] * g0[iy] * g13[iz];
s[75] = g1[ix] * g2[iy] * g12[iz];
s[76] = g0[ix] * g3[iy] * g12[iz];
s[77] = g0[ix] * g2[iy] * g13[iz];
s[78] = g1[ix] * g0[iy] * g14[iz];
s[79] = g0[ix] * g1[iy] * g14[iz];
s[80] = g0[ix] * g0[iy] * g15[iz];
gout[0] += + (-1*s[0]) + (-1*s[12]) + (-1*s[24]);
gout[1] += + (-1*s[1]) + (-1*s[13]) + (-1*s[25]);
gout[2] += + (-1*s[2]) + (-1*s[14]) + (-1*s[26]);
gout[3] += + (-1*s[27]) + (-1*s[39]) + (-1*s[51]);
gout[4] += + (-1*s[28]) + (-1*s[40]) + (-1*s[52]);
gout[5] += + (-1*s[29]) + (-1*s[41]) + (-1*s[53]);
gout[6] += + (-1*s[54]) + (-1*s[66]) + (-1*s[78]);
gout[7] += + (-1*s[55]) + (-1*s[67]) + (-1*s[79]);
gout[8] += + (-1*s[56]) + (-1*s[68]) + (-1*s[80]);
gout += 9;
}}
/* <NABLA i|OVLP |P DOT P j> */
static void CINTgout1e_cint1e_ipkin_sph(double *g,
double *gout, const FINT *idx, const CINTEnvVars *envs) {
const double *env = envs->env;
const FINT nf = envs->nf;
const FINT i_l = envs->i_l;
const FINT j_l = envs->j_l;
const double *ri = envs->ri;
const double *rj = envs->rj;
FINT ix, iy, iz, n;
double *g0 = g;
double *g1 = g0 + envs->g_size * 3;
double *g2 = g1 + envs->g_size * 3;
double *g3 = g2 + envs->g_size * 3;
double *g4 = g3 + envs->g_size * 3;
double *g5 = g4 + envs->g_size * 3;
double *g6 = g5 + envs->g_size * 3;
double *g7 = g6 + envs->g_size * 3;
double *g8 = g7 + envs->g_size * 3;
double s[27];
G1E_D_J(g1, g0, i_l+1, j_l+0);
G1E_D_J(g2, g0, i_l+1, j_l+1);
G1E_D_J(g3, g2, i_l+1, j_l+0);
G1E_D_I(g4, g0, i_l+0, j_l);
G1E_D_I(g5, g1, i_l+0, j_l);
G1E_D_I(g6, g2, i_l+0, j_l);
G1E_D_I(g7, g3, i_l+0, j_l);
for (n = 0; n < nf; n++, idx+=3) {
ix = idx[0];
iy = idx[1];
iz = idx[2];
s[0] = g7[ix] * g0[iy] * g0[iz];
s[1] = g6[ix] * g1[iy] * g0[iz];
s[2] = g6[ix] * g0[iy] * g1[iz];
s[3] = g5[ix] * g2[iy] * g0[iz];
s[4] = g4[ix] * g3[iy] * g0[iz];
s[5] = g4[ix] * g2[iy] * g1[iz];
s[6] = g5[ix] * g0[iy] * g2[iz];
s[7] = g4[ix] * g1[iy] * g2[iz];
s[8] = g4[ix] * g0[iy] * g3[iz];
s[9] = g3[ix] * g4[iy] * g0[iz];
s[10] = g2[ix] * g5[iy] * g0[iz];
s[11] = g2[ix] * g4[iy] * g1[iz];
s[12] = g1[ix] * g6[iy] * g0[iz];
s[13] = g0[ix] * g7[iy] * g0[iz];
s[14] = g0[ix] * g6[iy] * g1[iz];
s[15] = g1[ix] * g4[iy] * g2[iz];
s[16] = g0[ix] * g5[iy] * g2[iz];
s[17] = g0[ix] * g4[iy] * g3[iz];
s[18] = g3[ix] * g0[iy] * g4[iz];
s[19] = g2[ix] * g1[iy] * g4[iz];
s[20] = g2[ix] * g0[iy] * g5[iz];
s[21] = g1[ix] * g2[iy] * g4[iz];
s[22] = g0[ix] * g3[iy] * g4[iz];
s[23] = g0[ix] * g2[iy] * g5[iz];
s[24] = g1[ix] * g0[iy] * g6[iz];
s[25] = g0[ix] * g1[iy] * g6[iz];
s[26] = g0[ix] * g0[iy] * g7[iz];
gout[0] += + (-1*s[0]) + (-1*s[4]) + (-1*s[8]);
gout[1] += + (-1*s[9]) + (-1*s[13]) + (-1*s[17]);
gout[2] += + (-1*s[18]) + (-1*s[22]) + (-1*s[26]);
gout += 3;
}}