void AO2MOfill_nr_s4(int (*intor)(), int (*fprescreen)(),
double *eri, double *buf,
int nkl, int ish, struct _AO2MOEnvs *envs)
{
const int nao = envs->nao;
const size_t nao2 = nao * (nao+1) / 2;
const int *ao_loc = envs->ao_loc;
const int klsh_start = envs->klsh_start;
const int klsh_end = klsh_start + envs->klsh_count;
const int di = ao_loc[ish+1] - ao_loc[ish];
const int ioff = ao_loc[ish] * (ao_loc[ish]+1) / 2;
int kl, jsh, ksh, lsh, dj, dk, dl;
int icomp;
int shls[4];
double *pbuf = buf;
double *peri;
shls[0] = ish;
for (kl = klsh_start; kl < klsh_end; kl++) {
// kl = k * (k+1) / 2 + l
ksh = (int)(sqrt(2*kl+.25) - .5 + 1e-7);
lsh = kl - ksh * (ksh+1) / 2;
dk = ao_loc[ksh+1] - ao_loc[ksh];
dl = ao_loc[lsh+1] - ao_loc[lsh];
shls[2] = ksh;
shls[3] = lsh;
if (ksh == lsh) {
for (jsh = 0; jsh < ish; jsh++) {
dj = ao_loc[jsh+1] - ao_loc[jsh];
shls[1] = jsh;
DISTR_INTS_BY(s4_copy_keql, s4_set0_keql,
ao_loc[ish]+1);
}
jsh = ish;
dj = di;
shls[1] = ish;
DISTR_INTS_BY(s4_copy_keql_ieqj, s4_set0_keql_ieqj,
ao_loc[ish]+1);
eri += nao2 * dk*(dk+1)/2;
} else {
for (jsh = 0; jsh < ish; jsh++) {
dj = ao_loc[jsh+1] - ao_loc[jsh];
shls[1] = jsh;
DISTR_INTS_BY(s4_copy, s4_set0, ao_loc[ish]+1);
}
jsh = ish;
dj = di;
shls[1] = ish;
DISTR_INTS_BY(s4_copy_ieqj, s4_set0_ieqj, ao_loc[ish]+1);
eri += nao2 * dk * dl;
} }
}
void AO2MOfill_nr_s1(int (*intor)(), int (*fprescreen)(),
double *eri, double *buf,
int nkl, int ish, struct _AO2MOEnvs *envs)
{
const int nao = envs->nao;
const size_t nao2 = nao * nao;
const int *ao_loc = envs->ao_loc;
const int klsh_start = envs->klsh_start;
const int klsh_end = klsh_start + envs->klsh_count;
const int di = ao_loc[ish+1] - ao_loc[ish];
const int ioff = ao_loc[ish] * nao;
int kl, jsh, ksh, lsh, dj, dk, dl;
int icomp;
int shls[4];
double *pbuf, *peri;
shls[0] = ish;
for (kl = klsh_start; kl < klsh_end; kl++) {
// kl = k * (k+1) / 2 + l
ksh = kl / envs->nbas;
lsh = kl - ksh * envs->nbas;
dk = ao_loc[ksh+1] - ao_loc[ksh];
dl = ao_loc[lsh+1] - ao_loc[lsh];
shls[2] = ksh;
shls[3] = lsh;
for (jsh = 0; jsh < envs->nbas; jsh++) {
dj = ao_loc[jsh+1] - ao_loc[jsh];
shls[1] = jsh;
DISTR_INTS_BY(s1_copy, s1_set0, nao);
}
eri += nao2 * dk * dl;
}
}
void GTOnr2e_fill_s4(int (*intor)(), int (*fprescreen)(),
double *eri, int ncomp, int ish, int jsh,
struct _VHFEnvs *envs,
int *ishloc, int *jshloc, int naoi, int naoj)
{
if (ish < jsh) {
return;
}
int di = ishloc[ish+1] - ishloc[ish];
int dj = jshloc[jsh+1] - jshloc[jsh];
double *buf = malloc(sizeof(double)*di*dj*NCTRMAX*NCTRMAX*ncomp);
int shls[4];
int ksh, lsh;
shls[0] = ish;
shls[1] = jsh;
for (ksh = 0; ksh < envs->nbas; ksh++) {
for (lsh = 0; lsh <= ksh; lsh++) {
shls[2] = ksh;
shls[3] = lsh;
DISTR_INTS_BY(s4_copy, s4_set0);
} }
free(buf);
}
