FINT CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, const FINT *ng, const FINT *shls,
const FINT *atm, const FINT natm,
const FINT *bas, const FINT nbas, const double *env)
{
envs->natm = natm;
envs->nbas = nbas;
envs->atm = atm;
envs->bas = bas;
envs->env = env;
envs->shls = shls;
const FINT i_sh = shls[0];
const FINT j_sh = shls[1];
const FINT k_sh = shls[2];
envs->i_l = bas(ANG_OF, i_sh);
envs->j_l = bas(ANG_OF, j_sh);
envs->k_l = bas(ANG_OF, k_sh);
envs->i_prim = bas(NPRIM_OF, i_sh);
envs->j_prim = bas(NPRIM_OF, j_sh);
envs->k_prim = bas(NPRIM_OF, k_sh);
envs->i_ctr = bas(NCTR_OF, i_sh);
envs->j_ctr = bas(NCTR_OF, j_sh);
envs->k_ctr = bas(NCTR_OF, k_sh);
envs->nfi = CINTlen_cart(envs->i_l);
envs->nfj = CINTlen_cart(envs->j_l);
envs->nfk = CINTlen_cart(envs->k_l);
envs->nf = envs->nfi * envs->nfj * envs->nfk;
envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh));
envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh));
envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh));
envs->gbits = ng[GSHIFT];
envs->ncomp_e1 = ng[POS_E1];
envs->ncomp_tensor = ng[TENSOR];
envs->li_ceil = envs->i_l + ng[IINC];
envs->lj_ceil = envs->j_l + ng[JINC];
envs->lk_ceil = envs->k_l + ng[KINC];
envs->common_factor = SQRTPI * M_PI
* CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l)
* CINTcommon_fac_sp(envs->k_l);
FINT dli = envs->li_ceil + 1;
FINT dlj = envs->lj_ceil + envs->lk_ceil + 1;
FINT dlk = envs->lk_ceil + 1;
envs->g_stride_i = 1;
envs->g_stride_j = dli;
envs->g_stride_k = dli * dlj;
FINT nmax = envs->li_ceil + dlj;
envs->g_size = MAX(dli*dlj*dlk, dli*nmax);
envs->rirj[0] = envs->ri[0] - envs->rj[0];
envs->rirj[1] = envs->ri[1] - envs->rj[1];
envs->rirj[2] = envs->ri[2] - envs->rj[2];
return 0;
}
/*
* 1e GTO integral basic loop for < i|j>, no 1/r
*/
FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double fac)
{
const FINT *shls = envs->shls;
const FINT *atm = envs->atm;
const FINT *bas = envs->bas;
const double *env = envs->env;
const FINT i_sh = shls[0];
const FINT j_sh = shls[1];
const FINT i_l = envs->i_l;
const FINT j_l = envs->j_l;
const FINT i_ctr = envs->i_ctr;
const FINT j_ctr = envs->j_ctr;
const FINT nfi = envs->nfi;
const FINT nfj = envs->nfj;
const FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor;
const FINT nf = envs->nf;
const double *ri = envs->ri;
const double *rj = envs->rj;
const double *ai = env + bas(PTR_EXP, i_sh);
const double *aj = env + bas(PTR_EXP, j_sh);
const double *ci = env + bas(PTR_COEFF, i_sh);
const double *cj = env + bas(PTR_COEFF, j_sh);
FINT ip, jp, n;
FINT has_value = 0;
FINT *const idx = malloc(sizeof(FINT) * nf * 3);
double aij, dij, eij, rrij;
double *g = malloc(sizeof(double) * envs->g_size * 3
* ((1<<envs->gbits)+1)); // +1 as buffer
double *gout = malloc(sizeof(double) * nf * n_comp);
double *gctri = malloc(sizeof(double) * nf * i_ctr * n_comp);
CINTg1e_index_xyz(idx, envs);
rrij = CINTsquare_dist(ri, rj);
fac *= SQRTPI * M_PI * CINTcommon_fac_sp(i_l) * CINTcommon_fac_sp(j_l);
for (jp = 0; jp < envs->j_prim; jp++) {
envs->aj = aj[jp];
n = nf * i_ctr * n_comp;
CINTdset0(n, gctri);
for (ip = 0; ip < envs->i_prim; ip++) {
envs->ai = ai[ip];
aij = ai[ip] + aj[jp];
eij = (ai[ip] * aj[jp] / aij) * rrij;
if (eij > EXPCUTOFF)
continue;
has_value = 1;
dij = exp(-eij) / (aij * sqrt(aij)) * fac;
CINTg_ovlp(g, ai[ip], aj[jp], dij, envs);
CINTdset0(nf * n_comp, gout);
(*envs->f_gout)(g, gout, idx, envs);
n = nf * n_comp;
CINTprim_to_ctr(gctri, n, gout, 1, envs->i_prim,
i_ctr, ci+ip);
}
n = nf * i_ctr;
CINTprim_to_ctr(gctr, n, gctri, n_comp, envs->j_prim,
j_ctr, cj+jp);
}
free(g);
free(idx);
free(gout);
free(gctri);
return has_value;
}
FINT CINTinit_int3c2e_EnvVars(CINTEnvVars *envs, const FINT *ng, const FINT *shls,
const FINT *atm, const FINT natm,
const FINT *bas, const FINT nbas, const double *env)
{
envs->natm = natm;
envs->nbas = nbas;
envs->atm = atm;
envs->bas = bas;
envs->env = env;
envs->shls = shls;
const FINT i_sh = shls[0];
const FINT j_sh = shls[1];
const FINT k_sh = shls[2];
envs->i_l = bas(ANG_OF, i_sh);
envs->j_l = bas(ANG_OF, j_sh);
envs->k_l = bas(ANG_OF, k_sh);
envs->i_prim = bas(NPRIM_OF, i_sh);
envs->j_prim = bas(NPRIM_OF, j_sh);
envs->k_prim = bas(NPRIM_OF, k_sh);
envs->i_ctr = bas(NCTR_OF, i_sh);
envs->j_ctr = bas(NCTR_OF, j_sh);
envs->k_ctr = bas(NCTR_OF, k_sh);
envs->nfi = CINTlen_cart(envs->i_l);
envs->nfj = CINTlen_cart(envs->j_l);
envs->nfk = CINTlen_cart(envs->k_l);
envs->nf = envs->nfi * envs->nfk * envs->nfj;
envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh));
envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh));
envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh));
envs->common_factor = (M_PI*M_PI*M_PI)*2/SQRTPI
* CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l)
* CINTcommon_fac_sp(envs->k_l);
envs->gbits = ng[GSHIFT];
envs->ncomp_e1 = ng[POS_E1];
envs->ncomp_tensor = ng[TENSOR];
envs->li_ceil = envs->i_l + ng[IINC];
envs->lj_ceil = envs->j_l + ng[JINC];
envs->lk_ceil = envs->k_l + ng[KINC];
envs->ll_ceil = 0; // to reuse CINTg0_2e_2d
envs->nrys_roots =(envs->li_ceil + envs->lj_ceil
+ envs->lk_ceil)/2 + 1;
assert(i_sh < SHLS_MAX);
assert(j_sh < SHLS_MAX);
assert(k_sh < SHLS_MAX);
assert(envs->i_l < ANG_MAX);
assert(envs->j_l < ANG_MAX);
assert(envs->k_l < ANG_MAX);
assert(envs->i_ctr < NCTR_MAX);
assert(envs->j_ctr < NCTR_MAX);
assert(envs->k_ctr < NCTR_MAX);
assert(envs->i_prim < NPRIM_MAX);
assert(envs->j_prim < NPRIM_MAX);
assert(envs->k_prim < NPRIM_MAX);
assert(envs->i_prim >= envs->i_ctr);
assert(envs->j_prim >= envs->j_ctr);
assert(envs->k_prim >= envs->k_ctr);
assert(bas(ATOM_OF,i_sh) >= 0);
assert(bas(ATOM_OF,j_sh) >= 0);
assert(bas(ATOM_OF,k_sh) >= 0);
assert(bas(ATOM_OF,i_sh) < natm);
assert(bas(ATOM_OF,j_sh) < natm);
assert(bas(ATOM_OF,k_sh) < natm);
assert(envs->nrys_roots < MXRYSROOTS);
CINTset_g3c2e_params(envs);
return 0;
}
/*
* 1e GTO integral basic loop for < i|1/r|j>, no 1/r
* if nuc_id >= 0: nuclear attraction, use nuclear model
* if nuc_id < 0: 1/r potential, do not use nuclear model
*/
FINT CINT1e_nuc_loop(double *gctr, CINTEnvVars *envs, double fac, FINT nuc_id)
{
const FINT *shls = envs->shls;
const FINT *atm = envs->atm;
const FINT *bas = envs->bas;
const double *env = envs->env;
const FINT i_sh = shls[0];
const FINT j_sh = shls[1];
const FINT i_l = envs->i_l;
const FINT j_l = envs->j_l;
const FINT i_ctr = envs->i_ctr;
const FINT j_ctr = envs->j_ctr;
const FINT nfi = envs->nfi;
const FINT nfj = envs->nfj;
const FINT nf = envs->nf;
const FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor;
const double *ri = envs->ri;
const double *rj = envs->rj;
const double *ai = env + bas(PTR_EXP, i_sh);
const double *aj = env + bas(PTR_EXP, j_sh);
const double *ci = env + bas(PTR_COEFF, i_sh);
const double *cj = env + bas(PTR_COEFF, j_sh);
FINT ip, jp, i, n;
FINT has_value = 0;
double tau;
const double *cr;
double (*f_nuc_mod)();
double x, u[MXRYSROOTS], w[MXRYSROOTS];
FINT *const idx = malloc(sizeof(FINT) * nf * 3);
double rij[3], aij, dij, eij, rrij, t2;
double *g = malloc(sizeof(double) * envs->g_size * 3
* ((1<<envs->gbits)+1)); // +1 as buffer
double *const gout = malloc(sizeof(double) * nf * n_comp);
double *const gctri = malloc(sizeof(double) * nf * i_ctr * n_comp);
if (nuc_id < 0) {
cr = &env[PTR_RINV_ORIG];
f_nuc_mod = CINTno_nuc_mod;
} else {
cr = &env[atm(PTR_COORD, nuc_id)],
f_nuc_mod = CINTnuc_mod;
}
CINTg1e_index_xyz(idx, envs);
rrij = CINTsquare_dist(ri, rj);
fac *= 2 * M_PI * CINTcommon_fac_sp(i_l) * CINTcommon_fac_sp(j_l);
for (jp = 0; jp < envs->j_prim; jp++) {
envs->aj = aj[jp];
n = nf * i_ctr * n_comp;
CINTdset0(n, gctri);
for (ip = 0; ip < envs->i_prim; ip++) {
envs->ai = ai[ip];
aij = ai[ip] + aj[jp];
eij = (ai[ip] * aj[jp] / aij) * rrij;
if (eij > EXPCUTOFF)
continue;
has_value = 1;
rij[0] = (ai[ip] * ri[0] + aj[jp] * rj[0]) / aij;
rij[1] = (ai[ip] * ri[1] + aj[jp] * rj[1]) / aij;
rij[2] = (ai[ip] * ri[2] + aj[jp] * rj[2]) / aij;
tau = (*f_nuc_mod)(aij, nuc_id, atm, env);
x = aij * CINTsquare_dist(rij, cr) * tau * tau;
CINTrys_roots(envs->nrys_roots, x, u, w);
dij = exp(-eij) / aij * fac;
CINTdset0(nf * n_comp, gout);
for (i = 0; i < envs->nrys_roots; i++) {
t2 = u[i] / (1 + u[i]) * tau * tau;
CINTg_nuc(g, aij, rij, cr, t2,
dij * w[i] * tau, envs);
(*envs->f_gout)(g, gout, idx, envs);
}
n = nf * n_comp;
CINTprim_to_ctr(gctri, n, gout, 1, envs->i_prim,
i_ctr, ci+ip);
}
n = nf * i_ctr;
CINTprim_to_ctr(gctr, n, gctri, n_comp, envs->j_prim,
j_ctr, cj+jp);
}
free(g);
free(idx);
free(gout);
free(gctri);
return has_value;
}
