/* vv[nao,nao] = ao1[i,nao] * ao2[i,nao] */
void VXCdot_ao_ao(double *vv, double *ao1, double *ao2,
int nao, int ngrids, int nbas, int hermi,
unsigned char *non0table, int *shls_slice, int *ao_loc)
{
const int nblk = (ngrids+BLKSIZE-1) / BLKSIZE;
memset(vv, 0, sizeof(double) * nao * nao);
#pragma omp parallel
{
int ip, ib;
double *v_priv = calloc(nao*nao+2, sizeof(double));
#pragma omp for nowait schedule(static)
for (ib = 0; ib < nblk; ib++) {
ip = ib * BLKSIZE;
dot_ao_ao(v_priv, ao1+ip, ao2+ip,
nao, ngrids, MIN(ngrids-ip, BLKSIZE), hermi,
non0table+ib*nbas, shls_slice, ao_loc);
}
#pragma omp critical
{
for (ip = 0; ip < nao*nao; ip++) {
vv[ip] += v_priv[ip];
}
}
free(v_priv);
}
if (hermi != 0) {
NPdsymm_triu(nao, vv, hermi);
}
}
void NPdunpack_tril(int n, double *tril, double *mat, int hermi)
{
size_t i, j, ij;
double *pmat;
for (ij = 0, i = 0; i < n; i++) {
pmat = mat + i * n;
for (j = 0; j <= i; j++, ij++) {
pmat[j] = tril[ij];
}
}
if (hermi) {
NPdsymm_triu(n, mat, hermi);
}
}
