/* <k i|R12 |SIGMA DOT P j l> : i,j \in electron 1; k,l \in electron 2
* = (i SIGMA DOT P j|R12 |k l) */
void CINTgout2e_int2e_vsp1(double *gout,
double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) {
FINT nf = envs->nf;
FINT nrys_roots = envs->nrys_roots;
FINT ix, iy, iz, i, n;
double *g0 = g;
double *g1 = g0 + envs->g_size * 3;
G2E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l);
double s[3];
for (n = 0; n < nf; n++) {
ix = idx[0+n*3];
iy = idx[1+n*3];
iz = idx[2+n*3];
switch (nrys_roots) {
case 1:
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];
break;
case 2:
s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1];
s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1];
s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1];
break;
case 3:
s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2];
s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2];
s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2];
break;
case 4:
s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3];
s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3];
s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3];
break;
default:
for (i = 0; i < 3; i++) { s[i] = 0; }
for (i = 0; i < nrys_roots; i++) {
s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i];
s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i];
s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i];
} break;}
if (gout_empty) {
gout[n*4+0] = - s[0];
gout[n*4+1] = - s[1];
gout[n*4+2] = - s[2];
gout[n*4+3] = 0;
} else {
gout[n*4+0] += - s[0];
gout[n*4+1] += - s[1];
gout[n*4+2] += - s[2];
gout[n*4+3] += 0;
}}}
/* <SIGMA DOT P k i|R12 |SIGMA DOT P j SIGMA DOT P l> : i,j \in electron 1; k,l \in electron 2
* = (i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */
void CINTgout2e_int2e_vsp1spsp2(double *gout,
double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) {
FINT nf = envs->nf;
FINT nrys_roots = envs->nrys_roots;
FINT ix, iy, iz, i, 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;
G2E_D_L(g1, g0, envs->i_l+0, envs->j_l+1, envs->k_l+1, envs->l_l+0);
G2E_D_K(g2, g0, envs->i_l+0, envs->j_l+1, envs->k_l+0, envs->l_l);
G2E_D_K(g3, g1, envs->i_l+0, envs->j_l+1, envs->k_l+0, envs->l_l);
G2E_D_J(g4, g0, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l);
G2E_D_J(g5, g1, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l);
G2E_D_J(g6, g2, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l);
G2E_D_J(g7, g3, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l);
double s[27];
for (n = 0; n < nf; n++) {
ix = idx[0+n*3];
iy = idx[1+n*3];
iz = idx[2+n*3];
for (i = 0; i < 27; i++) { s[i] = 0; }
for (i = 0; i < nrys_roots; i++) {
s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i];
s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i];
s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i];
s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i];
s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i];
s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i];
s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i];
s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i];
s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i];
s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i];
s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i];
s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i];
s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i];
s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i];
s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i];
s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i];
s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i];
s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i];
s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i];
s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i];
s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i];
s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i];
s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i];
s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i];
s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i];
s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i];
s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i];
}
if (gout_empty) {
gout[n*16+0] = - s[5] + s[7];
gout[n*16+1] = - s[14] + s[16];
gout[n*16+2] = - s[23] + s[25];
gout[n*16+3] = 0;
gout[n*16+4] = - s[6] + s[2];
gout[n*16+5] = - s[15] + s[11];
gout[n*16+6] = - s[24] + s[20];
gout[n*16+7] = 0;
gout[n*16+8] = - s[1] + s[3];
gout[n*16+9] = - s[10] + s[12];
gout[n*16+10] = - s[19] + s[21];
gout[n*16+11] = 0;
gout[n*16+12] = - s[0] - s[4] - s[8];
gout[n*16+13] = - s[9] - s[13] - s[17];
gout[n*16+14] = - s[18] - s[22] - s[26];
gout[n*16+15] = 0;
} else {
gout[n*16+0] += - s[5] + s[7];
gout[n*16+1] += - s[14] + s[16];
gout[n*16+2] += - s[23] + s[25];
gout[n*16+3] += 0;
gout[n*16+4] += - s[6] + s[2];
gout[n*16+5] += - s[15] + s[11];
gout[n*16+6] += - s[24] + s[20];
gout[n*16+7] += 0;
gout[n*16+8] += - s[1] + s[3];
gout[n*16+9] += - s[10] + s[12];
gout[n*16+10] += - s[19] + s[21];
gout[n*16+11] += 0;
gout[n*16+12] += - s[0] - s[4] - s[8];
gout[n*16+13] += - s[9] - s[13] - s[17];
gout[n*16+14] += - s[18] - s[22] - s[26];
gout[n*16+15] += 0;
}}}
/* <k i|R12 |SIGMA DOT P j SIGMA DOT P l> : i,j \in electron 1; k,l \in electron 2
* = (i SIGMA DOT P j|R12 |k SIGMA DOT P l) */
void CINTgout2e_int2e_vsp1vsp2(double *gout,
double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) {
FINT nf = envs->nf;
FINT nrys_roots = envs->nrys_roots;
FINT ix, iy, iz, i, 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;
G2E_D_L(g1, g0, envs->i_l+0, envs->j_l+1, envs->k_l+0, envs->l_l+0);
G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l);
G2E_D_J(g3, g1, envs->i_l+0, envs->j_l+0, envs->k_l, envs->l_l);
double s[9];
for (n = 0; n < nf; n++) {
ix = idx[0+n*3];
iy = idx[1+n*3];
iz = idx[2+n*3];
for (i = 0; i < 9; i++) { s[i] = 0; }
for (i = 0; i < nrys_roots; i++) {
s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i];
s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i];
s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i];
s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i];
s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i];
s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i];
s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i];
s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i];
s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i];
}
if (gout_empty) {
gout[n*16+0] = + s[0];
gout[n*16+1] = + s[3];
gout[n*16+2] = + s[6];
gout[n*16+3] = 0;
gout[n*16+4] = + s[1];
gout[n*16+5] = + s[4];
gout[n*16+6] = + s[7];
gout[n*16+7] = 0;
gout[n*16+8] = + s[2];
gout[n*16+9] = + s[5];
gout[n*16+10] = + s[8];
gout[n*16+11] = 0;
gout[n*16+12] = 0;
gout[n*16+13] = 0;
gout[n*16+14] = 0;
gout[n*16+15] = 0;
} else {
gout[n*16+0] += + s[0];
gout[n*16+1] += + s[3];
gout[n*16+2] += + s[6];
gout[n*16+3] += 0;
gout[n*16+4] += + s[1];
gout[n*16+5] += + s[4];
gout[n*16+6] += + s[7];
gout[n*16+7] += 0;
gout[n*16+8] += + s[2];
gout[n*16+9] += + s[5];
gout[n*16+10] += + s[8];
gout[n*16+11] += 0;
gout[n*16+12] += 0;
gout[n*16+13] += 0;
gout[n*16+14] += 0;
gout[n*16+15] += 0;
}}}
/* <k NABLA i|R12 |NABLA j l> : i,j \in electron 1; k,l \in electron 2
* = (NABLA i NABLA j|R12 |k l) */
static void CINTgout2e_cint2e_ipvip1_sph(double *g,
double *gout, const FINT *idx, const CINTEnvVars *envs, FINT gout_empty) {
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 FINT k_l = envs->k_l;
const FINT l_l = envs->l_l;
const double *ri = envs->ri;
const double *rj = envs->rj;
const double *rk = envs->rk;
const double *rl = envs->rl;
FINT ix, iy, iz, i, 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];
G2E_D_J(g1, g0, i_l+1, j_l+0, k_l, l_l);
G2E_D_I(g2, g0, i_l+0, j_l, k_l, l_l);
G2E_D_I(g3, g1, i_l+0, j_l, k_l, l_l);
for (n = 0; n < nf; n++, idx+=3) {
ix = idx[0];
iy = idx[1];
iz = idx[2];
CINTdset0(9, s);
for (i = 0; i < envs->nrys_roots; i++) {
s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i];
s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i];
s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i];
s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i];
s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i];
s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i];
s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i];
s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i];
s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i];
}
if (gout_empty) {
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;
} else {
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;
}}}
