void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs)
{
const FINT i_l = envs->i_l;
const FINT j_l = envs->j_l;
const FINT nfi = envs->nfi;
const FINT nfj = envs->nfj;
const FINT di = envs->g_stride_i;
const FINT dj = envs->g_stride_j;
FINT i, j, n;
FINT ofx, ofjx;
FINT ofy, ofjy;
FINT ofz, ofjz;
FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX];
FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX];
CINTcart_comp(i_nx, i_ny, i_nz, i_l);
CINTcart_comp(j_nx, j_ny, j_nz, j_l);
ofx = 0;
ofy = envs->g_size;
ofz = envs->g_size * 2;
n = 0;
for (j = 0; j < nfj; j++) {
ofjx = ofx + dj * j_nx[j];
ofjy = ofy + dj * j_ny[j];
ofjz = ofz + dj * j_nz[j];
for (i = 0; i < nfi; i++) {
idx[n+0] = ofjx + di * i_nx[i];
idx[n+1] = ofjy + di * i_ny[i];
idx[n+2] = ofjz + di * i_nz[i];
n += 3;
}
}
}
void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs)
{
const FINT i_l = envs->i_l;
const FINT j_l = envs->j_l;
const FINT k_l = envs->k_l;
const FINT nfi = envs->nfi;
const FINT nfj = envs->nfj;
const FINT nfk = envs->nfk;
const FINT dj = envs->g_stride_j;
const FINT dk = envs->g_stride_k;
FINT i, j, k, n;
FINT ofx, ofjx, ofkx;
FINT ofy, ofjy, ofky;
FINT ofz, ofjz, ofkz;
FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX];
FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX];
FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX];
CINTcart_comp(i_nx, i_ny, i_nz, i_l);
CINTcart_comp(j_nx, j_ny, j_nz, j_l);
CINTcart_comp(k_nx, k_ny, k_nz, k_l);
ofx = 0;
ofy = envs->g_size;
ofz = envs->g_size * 2;
n = 0;
for (k = 0; k < nfk; k++) {
ofkx = ofx + dk * k_nx[k];
ofky = ofy + dk * k_ny[k];
ofkz = ofz + dk * k_nz[k];
for (j = 0; j < nfj; j++) {
ofjx = ofkx + dj * j_nx[j];
ofjy = ofky + dj * j_ny[j];
ofjz = ofkz + dj * j_nz[j];
for (i = 0; i < nfi; i++) {
idx[n+0] = ofjx + i_nx[i];
idx[n+1] = ofjy + i_ny[i];
idx[n+2] = ofjz + i_nz[i];
n += 3;
}
}
}
}
void CINTg3c2e_index_xyz(FINT *idx, const CINTEnvVars *envs)
{
const FINT i_l = envs->i_l;
const FINT j_l = envs->j_l;
const FINT k_l = envs->k_l;
const FINT nfi = envs->nfi;
const FINT nfj = envs->nfj;
const FINT nfk = envs->nfk;
const FINT di = envs->g_stride_i;
const FINT dk = envs->g_stride_k;
const FINT dj = envs->g_stride_j;
FINT i, j, k, n;
FINT ofx, ofkx;
FINT ofy, ofky;
FINT ofz, ofkz;
FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX];
FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX];
FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX];
CINTcart_comp(i_nx, i_ny, i_nz, i_l);
CINTcart_comp(j_nx, j_ny, j_nz, j_l);
CINTcart_comp(k_nx, k_ny, k_nz, k_l);
ofx = 0;
ofy = envs->g_size;
ofz = envs->g_size * 2;
n = 0;
for (j = 0; j < nfj; j++) {
for (k = 0; k < nfk; k++) {
ofkx = ofx + dj * j_nx[j] + dk * k_nx[k];
ofky = ofy + dj * j_ny[j] + dk * k_ny[k];
ofkz = ofz + dj * j_nz[j] + dk * k_nz[k];
switch (i_l) {
case 0:
idx[n+0] = ofkx;
idx[n+1] = ofky;
idx[n+2] = ofkz;
n += 3;
break;
case 1:
idx[n+0] = ofkx + di;
idx[n+1] = ofky;
idx[n+2] = ofkz;
idx[n+3] = ofkx;
idx[n+4] = ofky + di;
idx[n+5] = ofkz;
idx[n+6] = ofkx;
idx[n+7] = ofky;
idx[n+8] = ofkz + di;
n += 9;
break;
case 2:
idx[n+0 ] = ofkx + di*2;
idx[n+1 ] = ofky;
idx[n+2 ] = ofkz;
idx[n+3 ] = ofkx + di;
idx[n+4 ] = ofky + di;
idx[n+5 ] = ofkz;
idx[n+6 ] = ofkx + di;
idx[n+7 ] = ofky;
idx[n+8 ] = ofkz + di;
idx[n+9 ] = ofkx;
idx[n+10] = ofky + di*2;
idx[n+11] = ofkz;
idx[n+12] = ofkx;
idx[n+13] = ofky + di;
idx[n+14] = ofkz + di;
idx[n+15] = ofkx;
idx[n+16] = ofky;
idx[n+17] = ofkz + di*2;
n += 18;
break;
default:
for (i = 0; i < nfi; i++) {
idx[n+0] = ofkx + di * i_nx[i]; //(:,ix,kx,jx,1)
idx[n+1] = ofky + di * i_ny[i]; //(:,iy,ky,jy,2)
idx[n+2] = ofkz + di * i_nz[i]; //(:,iz,kz,jz,3)
n += 3;
} // i
}
} // k
} // j
}