/* index start from 1 */
void CVHFtimerev_map(int *tao, int *bas, int nbas)
{
int k, l, n, m, k0, dj, ib, kpa;
k0 = 0;
k = 0;
for (ib = 0; ib < nbas; ib++) {
l = bas(ANG_OF,ib);
kpa = bas(KAPPA_OF,ib);
if (l%2 == 0) {
for (n = 0; n < bas(NCTR_OF,ib); n++) {
if (kpa >= 0) {
dj = 2 * l;
k0 = k;
for (m = 0; m < dj; m+=2) {
tao[k ] =-(k0+dj-m);
tao[k+1] = (k0+dj-m-1);
k += 2;
}
}
if (kpa <= 0) {
dj = 2 * l + 2;
k0 = k;
for (m = 0; m < dj; m+=2) {
tao[k ] =-(k0+dj-m);
tao[k+1] = (k0+dj-m-1);
k += 2;
}
}
}
} else {
for (n = 0; n < bas(NCTR_OF,ib); n++) {
if (kpa >= 0) {
dj = 2 * l;
k0 = k;
for (m = 0; m < dj; m+=2) {
tao[k ] = (k0+dj-m);
tao[k+1] =-(k0+dj-m-1);
k += 2;
}
}
if (kpa <= 0) {
dj = 2 * l + 2;
k0 = k;
for (m = 0; m < dj; m+=2) {
tao[k ] = (k0+dj-m);
tao[k+1] =-(k0+dj-m-1);
k += 2;
}
}
}
}
}
}
void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls,
FINT *atm, FINT natm,
FINT *bas, FINT nbas, 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];
envs->i_l = bas(ANG_OF, i_sh);
envs->j_l = bas(ANG_OF, j_sh);
envs->x_ctr[0] = bas(NCTR_OF, i_sh);
envs->x_ctr[1] = bas(NCTR_OF, j_sh);
envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2;
envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2;
envs->nf = envs->nfi * 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->common_factor = 1;
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->nrys_roots =(envs->li_ceil + envs->lj_ceil)/2 + 1;
assert(i_sh < SHLS_MAX);
assert(j_sh < SHLS_MAX);
assert(envs->i_l < ANG_MAX);
assert(envs->j_l < ANG_MAX);
assert(bas(ATOM_OF,i_sh) >= 0);
assert(bas(ATOM_OF,j_sh) >= 0);
assert(bas(ATOM_OF,i_sh) < natm);
assert(bas(ATOM_OF,j_sh) < natm);
assert(envs->nrys_roots < MXRYSROOTS);
FINT dli = envs->li_ceil + envs->lj_ceil + 1;
FINT dlj = envs->lj_ceil + 1;
envs->g_stride_i = 1;
envs->g_stride_j = dli;
envs->g_stride_k = dli * dlj;
envs->g_size = dli * dlj;
}
HttpHandle requestPostWithLLSD(HttpRequest * request,
HttpRequest::policy_t policy_id,
HttpRequest::priority_t priority,
const std::string & url,
const LLSD & body,
HttpOptions * options,
HttpHeaders * headers,
HttpHandler * handler)
{
HttpHandle handle(LLCORE_HTTP_HANDLE_INVALID);
BufferArray * ba = new BufferArray();
BufferArrayStream bas(ba);
LLSDSerialize::toXML(body, bas);
handle = request->requestPost(policy_id,
priority,
url,
ba,
options,
headers,
handler);
ba->release();
return handle;
}
int main()
{
for(int i=0;i<9;++i)
haut();
droite();
for(int j=0;j<5;++j)
{
for(int i=0;i<8;++i)
droite();
bas();
for(int i=0;i<8;++i)
gauche();
if(j!=4)
bas();
}
gauche();
}
void thread_input() {
char c;
int r;
c = getchar();
switch(c) {
case 'z':
haut();
break;
case 's':
bas();
break;
case 'd':
droite();
break;
case 'q':
gauche();
break;
case 27:
r = 1;
while ((c = getchar()) != -1) {
if (c == 27) {
r = 1;
continue;
}
r = r * 128 + c;
}
switch (r) {
case 28097:
haut();
break;
case 28098:
bas();
break;
case 28099:
droite();
break;
case 28100:
gauche();
break;
}
}
}
void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm,
FINT *bas, FINT nbas, double *env)
{
FINT i, j, k, ip, io;
if (opt->prim_offset == NULL) {
opt->prim_offset = (FINT *)malloc(sizeof(FINT) * nbas);
opt->tot_prim = 0;
for (i = 0; i < nbas; i++) {
opt->prim_offset[i] = opt->tot_prim;
opt->tot_prim += bas(NPRIM_OF, i);
}
}
FINT iprim, ictr;
double *ci;
double *non0coeff;
FINT *non0idx;
opt->non0ctr = (FINT *)malloc(sizeof(FINT) * opt->tot_prim);
opt->non0idx = (FINT **)malloc(sizeof(FINT *) * opt->tot_prim);
opt->non0coeff = (double **)malloc(sizeof(double *) * opt->tot_prim);
for (i = 0; i < nbas; i++) {
io = opt->prim_offset[i];
iprim = bas(NPRIM_OF,i);
ictr = bas(NCTR_OF,i);
ci = env + bas(PTR_COEFF,i);
for (ip = 0; ip < bas(NPRIM_OF,i); ip++) {
non0idx = (FINT *)malloc(sizeof(FINT) * ictr);
non0coeff = (double *)malloc(sizeof(double) * ictr);
opt->non0idx[io+ip] = non0idx;
opt->non0coeff[io+ip] = non0coeff;
for (j = 0, k = 0; j < ictr; j++) {
if (ci[iprim*j+ip] != 0) {
non0coeff[k] = ci[iprim*j+ip];
non0idx[k] = j;
k++;
}
}
opt->non0ctr[io+ip] = k;
}
}
}
void second_letter_one(t_grille grille, t_mots *mot, int i, int j)
{
if ((j < grille.y) && (mot->word[1] == grille.tab[i][j + 1] && mot->trouve != 1))
droite(grille, mot, i ,j);
if ((j > 0) && (mot->word[1] == grille.tab[i][j - 1] && mot->trouve != 1))
gauche(grille, mot, i ,j);
if ((i > 0) && (mot->word[1] == grille.tab[i - 1][j] && mot->trouve != 1))
haut(grille, mot, i ,j);
if ((i < grille.x) && (mot->word[1] == grille.tab[i + 1][j] && mot->trouve != 1))
bas(grille, mot, i ,j);
}
int nbr_cmp(t_nbr *n1, t_nbr *n2, int frac)
{
int i;
int len1, len2;
char *nbr1, *nbr2;
check_zero(n1, frac);
check_zero(n2, frac);
nbr1 = frac ? n1->frac : n1->nbr;
len1 = frac ? n1->frac_len : n1->nbr_len;
nbr2 = frac ? n2->frac : n2->nbr;
len2 = frac ? n2->frac_len : n2->nbr_len;
if (len1 > len2)
return 1;
if (len1 < len2)
return -1;
for (i = 0; i < len1; i++)
if (bas(nbr1[i], n1->base) > bas(nbr2[i], n2->base))
return 1;
else
if (bas(nbr2[i], n2->base) > bas(nbr1[i], n1->base))
return -1;
return 0;
}
/* len(ng) = 8. The first 4 items are the increment adding to envs.li_ceil
* ... envs.ll_ceil for shell i, j, k, l */
void
CINTOpt_set_index_xyz(CINTOpt *opt, FINT *ng,
const FINT *atm, const FINT natm,
const FINT *bas, const FINT nbas, const double *env)
{
FINT i, j, k, l, ptr;
FINT n = ANG_MAX*ANG_MAX*ANG_MAX*ANG_MAX;
opt->index_xyz_array = (FINT **)malloc(sizeof(FINT *) * n);
for (i = 0; i < n; i++) {
opt->index_xyz_array[i] = NULL;
}
FINT max_l = 0;
for (i = 0; i < nbas; i++) {
max_l = MAX(max_l, bas(ANG_OF,i));
}
FINT fakenbas = max_l+1;
FINT fakebas[BAS_SLOTS*fakenbas];
memset(fakebas, 0, sizeof(FINT)*BAS_SLOTS*fakenbas);
// fakebas only initializes ANG_OF, since the others does not
// affect index_xyz
for (i = 0; i <= max_l; i++) {
fakebas[BAS_SLOTS*i+ANG_OF] = i;
}
CINTEnvVars envs;
FINT shls[4];
for (i = 0; i <= max_l; i++) {
for (j = 0; j <= max_l; j++) {
for (k = 0; k <= max_l; k++) {
for (l = 0; l <= max_l; l++) {
shls[0] = i; shls[1] = j; shls[2] = k; shls[3] = l;
CINTinit_int2e_EnvVars(&envs, ng, shls,
atm, natm, fakebas, fakenbas, env);
ptr = i*ANG_MAX*ANG_MAX*ANG_MAX
+ j*ANG_MAX*ANG_MAX
+ k*ANG_MAX
+ l;
opt->index_xyz_array[ptr] =
(FINT *)malloc(sizeof(FINT)*envs.nf*3);
CINTg2e_index_xyz(opt->index_xyz_array[ptr], &envs);
} } } }
}
// *TODO: Currently converts only from XML content. A mode
// to convert using fromBinary() might be useful as well. Mesh
// headers could use it.
bool responseToLLSD(HttpResponse * response, bool log, LLSD & out_llsd)
{
// Convert response to LLSD
BufferArray * body(response->getBody());
if (! body || ! body->size())
{
return false;
}
LLCore::BufferArrayStream bas(body);
LLSD body_llsd;
S32 parse_status(LLSDSerialize::fromXML(body_llsd, bas, log));
if (LLSDParser::PARSE_FAILURE == parse_status){
return false;
}
out_llsd = body_llsd;
return true;
}
void ASMs1D::extractBasis (double u, Vector& N, Matrix& dNdu,
Matrix3D& d2Ndu2) const
{
int p1 = curv->order();
RealArray bas(p1*3);
curv->basis().computeBasisValues(u,&bas.front(),2);
N.resize(p1);
dNdu.resize(p1,1);
d2Ndu2.resize(p1,1,1);
for (int i = 1; i <= p1; i++)
{
N(i) = bas[3*i-3];
dNdu(i,1) = bas[3*i-2];
d2Ndu2(i,1,1) = bas[3*i-1];
}
}
static FINT _make_fakebas(FINT *fakebas, FINT *bas, FINT nbas, double *env)
{
FINT i;
FINT max_l = 0;
for (i = 0; i < nbas; i++) {
max_l = MAX(max_l, bas(ANG_OF,i));
}
FINT fakenbas = max_l + 1;
for (i = 0; i < BAS_SLOTS*fakenbas; i++) {
fakebas[i] = 0;
}
// fakebas only initializes ANG_OF, since the others does not
// affect index_xyz
for (i = 0; i <= max_l; i++) {
fakebas[BAS_SLOTS*i+ANG_OF] = i;
}
return max_l;
}
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;
}
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;
}
void CINTOpt_setij(CINTOpt *opt, FINT *ng,
FINT *atm, FINT natm,
FINT *bas, FINT nbas, double *env)
{
FINT i, j, ip, jp, io, jo, off;
if (opt->prim_offset == NULL) {
opt->prim_offset = (FINT *)malloc(sizeof(FINT) * nbas);
opt->tot_prim = 0;
for (i = 0; i < nbas; i++) {
opt->prim_offset[i] = opt->tot_prim;
opt->tot_prim += bas(NPRIM_OF, i);
}
}
FINT ijkl_inc;
if ((ng[IINC]+ng[JINC]) > (ng[KINC]+ng[LINC])) {
ijkl_inc = ng[IINC] + ng[JINC];
} else {
ijkl_inc = ng[KINC] + ng[LINC];
}
FINT iprim, ictr, jprim, jctr, il, jl;
double eij, aij, rr, maxci, maxcj, rirj_g4d;
double *ai, *aj, *ri, *rj, *ci, *cj;
double *expij, *rij;
FINT *cceij;
opt->expij = (double **)malloc(sizeof(double *) * opt->tot_prim);
opt->rij = (double **)malloc(sizeof(double *) * opt->tot_prim);
opt->cceij = (FINT **)malloc(sizeof(FINT *) * opt->tot_prim);
for (i = 0; i < nbas; i++) {
ri = env + atm(PTR_COORD,bas(ATOM_OF,i));
ai = env + bas(PTR_EXP,i);
io = opt->prim_offset[i];
iprim = bas(NPRIM_OF,i);
ictr = bas(NCTR_OF,i);
ci = env + bas(PTR_COEFF,i);
// For derivative/dipole operator, the l-value in g2e is virtually increased
il = bas(ANG_OF,i);
for (ip = 0; ip < bas(NPRIM_OF,i); ip++) {
maxci = max_pgto_coeff(ci, iprim, ictr, ip);
maxci = maxci / CINTgto_norm(bas(ANG_OF,i), ai[ip]);
expij = (double *)malloc(sizeof(double)*opt->tot_prim);
rij = (double *)malloc(sizeof(double)*opt->tot_prim*3);
cceij = (FINT *)malloc(sizeof(FINT) * opt->tot_prim);
opt->expij[io+ip] = expij;
opt->rij[io+ip] = rij;
opt->cceij[io+ip] = cceij;
for (j = 0; j < nbas; j++) {
rj = env + atm(PTR_COORD,bas(ATOM_OF,j));
aj = env + bas(PTR_EXP,j);
jo = opt->prim_offset[j];
jprim = bas(NPRIM_OF,j);
jctr = bas(NCTR_OF,j);
cj = env + bas(PTR_COEFF,j);
jl = bas(ANG_OF,j);
rr = (ri[0]-rj[0])*(ri[0]-rj[0])
+ (ri[1]-rj[1])*(ri[1]-rj[1])
+ (ri[2]-rj[2])*(ri[2]-rj[2]);
for (jp = 0; jp < bas(NPRIM_OF,j); jp++) {
maxcj = max_pgto_coeff(cj, jprim, jctr, jp);
maxcj = maxcj / CINTgto_norm(bas(ANG_OF,j), aj[jp]);
aij = ai[ip] + aj[jp];
off = jo + jp;
eij = rr * ai[ip] * aj[jp] / aij;
expij[off] = exp(-eij);
rij[off*3+0] = (ai[ip]*ri[0] + aj[jp]*rj[0]) / aij;
rij[off*3+1] = (ai[ip]*ri[1] + aj[jp]*rj[1]) / aij;
rij[off*3+2] = (ai[ip]*ri[2] + aj[jp]*rj[2]) / aij;
if (maxci*maxcj == 0) {
cceij[off] = 750;
} else if (rr > 1e-12) {
/* value estimation based on g0_2e_2d and g0_xx2d_4d,
* value/exp(-eij) ~< (il+jl+2)!*(aij/2)^(il+jl)*(ri_or_rj-rij)^(ij+jl)*rirj^max(il,jl)
* ~< (il+jl+2)!*(aij/2)^(il+jl)*|rirj|^((il+jl)+max(il,jl))
* But in practice, |rirj|^((il+jl)/2) is large enough to cover all other factors */
rirj_g4d = pow(rr+0.5, (il+jl+ijkl_inc+1)/2);
cceij[off] = eij - log(maxci*maxcj*rirj_g4d);
} else {
/* If basis on the same center, include the (ss|ss)^{1/2} contribution
* (ss|ss) = 2\sqrt{aij/pi} */
cceij[off] = -log(maxci*maxcj) - log(aij)/4;
}
}
}
}
}
}
/*
* 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;
}
void trouver_chemin(GameElements::Map * map, Math::Vector2<int> & my_cell,Math::Vector2<int> & target_cell,std::vector<Math::Vector2<int>> & chemin)
{
value_tab[my_cell[0]][my_cell[1]] =0;
Math::Vector2<int> current_cell = target_cell;
int val_h = 0,val_b = 0,val_d = 0,val_g = 0;
while(!(current_cell[0] == my_cell[0] && current_cell[1] == my_cell[1]))
{
val_h =0;
val_b =0;
val_g =0;
val_d =0;
//calculer les index des cellules autour
Math::Vector2<int> haut(current_cell);
Math::Vector2<int> bas(current_cell);
Math::Vector2<int> gauche(current_cell);
Math::Vector2<int> droite(current_cell);
Math::Vector2<int> choice(current_cell);
if(bas[0] < map->height()-1) bas[0] ++;
if(haut[0] > 0) haut[0] --;
if(gauche[1] > 0) gauche[1] --;
if(droite[1] < map->width()-1) droite[1] ++;
int min_val = value_tab[current_cell[0]][current_cell[1]];
if(haut[0] != current_cell[0]){val_h = value_tab[haut[0]][haut[1]];}
if(gauche[1] != current_cell[1]){val_g = value_tab[gauche[0]][gauche[1]];}
if(droite[1] != current_cell[1]){val_d = value_tab[droite[0]][droite[1]];}
if(bas[0] != current_cell[0]){ val_b = value_tab[bas[0]][bas[1]] ;}
//rechercher la cellule avec la valeur min la plus proche
if(val_h == -1 && val_d == -1 && val_g == -1 && val_b == -1){std::cout << "CELLULE NON ATTEINTE !! " << std::endl;break;}
else{
if(val_h != -1)
if(min_val > val_h)
{
min_val = val_h;
choice = haut;
}
if(val_g != -1)
if(min_val > val_g)
{
min_val = val_g;
choice = gauche;
}
if(val_d != -1)
if(min_val > val_d)
{
min_val = val_d;
choice = droite;
}
if(val_b != -1)
if(min_val > val_b)
{
min_val = val_b;
choice = bas;
}
current_cell = choice ;
chemin.push_back(choice);
}
}
}
void CINTOpt_setij(CINTOpt *opt, FINT *ng,
const FINT *atm, const FINT natm,
const FINT *bas, const FINT nbas, const double *env)
{
FINT i, j, ip, jp, io, jo, off;
if (!opt->prim_offset) {
opt->prim_offset = (FINT *)malloc(sizeof(FINT) * nbas);
opt->tot_prim = 0;
for (i = 0; i < nbas; i++) {
opt->prim_offset[i] = opt->tot_prim;
opt->tot_prim += bas(NPRIM_OF, i);
}
}
FINT ik_inc, jl_inc;
if ((ng[IINC]+ng[JINC]) > (ng[KINC]+ng[LINC])) {
ik_inc = ng[IINC];
jl_inc = ng[JINC];
} else {
ik_inc = ng[KINC];
jl_inc = ng[LINC];
}
FINT iprim, ictr, jprim, jctr, il, jl;
double eij, aij, rr, maxci, maxcj, rirj_g4d;
const double *ai, *aj, *ri, *rj, *ci, *cj;
double *expij, *rij;
FINT *cceij;
opt->expij = (double **)malloc(sizeof(double *) * opt->tot_prim);
opt->rij = (double **)malloc(sizeof(double *) * opt->tot_prim);
opt->cceij = (FINT **)malloc(sizeof(FINT *) * opt->tot_prim);
for (i = 0; i < nbas; i++) {
ri = env + atm(PTR_COORD,bas(ATOM_OF,i));
ai = env + bas(PTR_EXP,i);
io = opt->prim_offset[i];
iprim = bas(NPRIM_OF,i);
ictr = bas(NCTR_OF,i);
ci = env + bas(PTR_COEFF,i);
// For derivative/dipole operator, the l-value in g2e is virtually increased
il = bas(ANG_OF,i) + ik_inc;
for (ip = 0; ip < bas(NPRIM_OF,i); ip++) {
maxci = max_pgto_coeff(ci, iprim, ictr, ip);
maxci = maxci / CINTgto_norm(il, ai[ip]);
expij = (double *)malloc(sizeof(double)*opt->tot_prim);
rij = (double *)malloc(sizeof(double)*opt->tot_prim*3);
cceij = (FINT *)malloc(sizeof(FINT) * opt->tot_prim);
opt->expij[io+ip] = expij;
opt->rij[io+ip] = rij;
opt->cceij[io+ip] = cceij;
for (j = 0; j < nbas; j++) {
rj = env + atm(PTR_COORD,bas(ATOM_OF,j));
aj = env + bas(PTR_EXP,j);
jo = opt->prim_offset[j];
jprim = bas(NPRIM_OF,j);
jctr = bas(NCTR_OF,j);
cj = env + bas(PTR_COEFF,j);
jl = bas(ANG_OF,j) + jl_inc;
rr = (ri[0]-rj[0])*(ri[0]-rj[0])
+ (ri[1]-rj[1])*(ri[1]-rj[1])
+ (ri[2]-rj[2])*(ri[2]-rj[2]);
for (jp = 0; jp < bas(NPRIM_OF,j); jp++) {
maxcj = max_pgto_coeff(cj, jprim, jctr, jp);
maxcj = maxcj/CINTgto_norm(jl, aj[jp]);
aij = ai[ip] + aj[jp];
off = jo + jp;
eij = rr * ai[ip] * aj[jp] / aij;
expij[off] = exp(-eij);
rij[off*3+0] = (ai[ip]*ri[0] + aj[jp]*rj[0]) / aij;
rij[off*3+1] = (ai[ip]*ri[1] + aj[jp]*rj[1]) / aij;
rij[off*3+2] = (ai[ip]*ri[2] + aj[jp]*rj[2]) / aij;
/* estimation of the value, based on g0_2e_2d and g0_xx2d_4d,
* value ~< exp(-eij)*(il+jl+2)!*(aij/2)^(il+jl)*(ri_or_rj-rij)^(ij+jl)*rirj^max(il,jl)
* ~< * exp(-eij)*(il+jl+2)!*(aij/2)^(il+jl)*rirj^((il+jl)+max(il,jl))
* But in practice, rirj^((il+jl)/2) is usually large enough to cover all other factors */
/* rr+1 to prevent log() diverge when i,j on same center */
rirj_g4d = pow((rr+1), (il+jl+1)/2);
/*cceij[off] =-log(expij[off]*maxci*maxcj*rirj_g4d);
when eij is big, expij == 0, singular value in cceij */
cceij[off] = eij - log(maxci*maxcj*rirj_g4d);
}
}
}
}
}
void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, int *ng, int *shls,
int *atm, int natm, int *bas, int nbas, double *env)
{
envs->natm = natm;
envs->nbas = nbas;
envs->atm = atm;
envs->bas = bas;
envs->env = env;
envs->shls = shls;
int i_sh = shls[0];
int j_sh = shls[1];
int k_sh = shls[2];
int l_sh = shls[3];
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->l_l = bas(ANG_OF, l_sh);
envs->x_ctr[0] = bas(NCTR_OF, i_sh);
envs->x_ctr[1] = bas(NCTR_OF, j_sh);
envs->x_ctr[2] = bas(NCTR_OF, k_sh);
envs->x_ctr[3] = bas(NCTR_OF, l_sh);
envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2;
envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2;
envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2;
envs->nfl = (envs->l_l+1)*(envs->l_l+2)/2;
envs->nf = envs->nfi * envs->nfk * envs->nfl * envs->nfj;
envs->common_factor = 1;
envs->gbits = ng[GSHIFT];
envs->ncomp_e1 = ng[POS_E1];
envs->ncomp_e2 = ng[POS_E2];
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 = envs->l_l + ng[LINC];
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->rl = env + atm(PTR_COORD, bas(ATOM_OF, l_sh));
// ceil(L_tot/2) + 1
int nroots = (envs->li_ceil + envs->lj_ceil +
envs->lk_ceil + envs->ll_ceil + 3)/2;
envs->nrys_roots = nroots;
assert(nroots < MXRYSROOTS);
int dli, dlj, dlk, dll;
int ibase = envs->li_ceil > envs->lj_ceil;
int kbase = envs->lk_ceil > envs->ll_ceil;
if (kbase) {
if (ibase) {
envs->f_g0_2d4d = &CINTg0_2e_ik2d4d;
envs->f_g0_2d4d_simd1 = &CINTg0_2e_ik2d4d_simd1;
} else {
envs->f_g0_2d4d = &CINTg0_2e_kj2d4d;
envs->f_g0_2d4d_simd1 = &CINTg0_2e_kj2d4d_simd1;
}
} else {
if (ibase) {
envs->f_g0_2d4d = &CINTg0_2e_il2d4d;
envs->f_g0_2d4d_simd1 = &CINTg0_2e_il2d4d_simd1;
} else {
envs->f_g0_2d4d = &CINTg0_2e_lj2d4d;
envs->f_g0_2d4d_simd1 = &CINTg0_2e_lj2d4d_simd1;
}
}
envs->f_g0_2e = &CINTg0_2e_stg;
envs->f_g0_2e_simd1 = &CINTg0_2e_stg_simd1;
if (kbase) {
dlk = envs->lk_ceil + envs->ll_ceil + 1;
dll = envs->ll_ceil + 1;
} else {
dlk = envs->lk_ceil + 1;
dll = envs->lk_ceil + envs->ll_ceil + 1;
}
if (ibase) {
dli = envs->li_ceil + envs->lj_ceil + 1;
dlj = envs->lj_ceil + 1;
} else {
dli = envs->li_ceil + 1;
dlj = envs->li_ceil + envs->lj_ceil + 1;
}
envs->g_stride_i = nroots;
envs->g_stride_k = nroots * dli;
envs->g_stride_l = nroots * dli * dlk;
envs->g_stride_j = nroots * dli * dlk * dll;
envs->g_size = nroots * dli * dlk * dll * dlj;
if (kbase) {
envs->g2d_klmax = envs->g_stride_k;
envs->rx_in_rklrx = envs->rk;
envs->rkrl[0] = envs->rk[0] - envs->rl[0];
envs->rkrl[1] = envs->rk[1] - envs->rl[1];
envs->rkrl[2] = envs->rk[2] - envs->rl[2];
} else {
envs->g2d_klmax = envs->g_stride_l;
envs->rx_in_rklrx = envs->rl;
envs->rkrl[0] = envs->rl[0] - envs->rk[0];
envs->rkrl[1] = envs->rl[1] - envs->rk[1];
envs->rkrl[2] = envs->rl[2] - envs->rk[2];
}
if (ibase) {
envs->g2d_ijmax = envs->g_stride_i;
envs->rx_in_rijrx = envs->ri;
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];
} else {
envs->g2d_ijmax = envs->g_stride_j;
envs->rx_in_rijrx = envs->rj;
envs->rirj[0] = envs->rj[0] - envs->ri[0];
envs->rirj[1] = envs->rj[1] - envs->ri[1];
envs->rirj[2] = envs->rj[2] - envs->ri[2];
}
}
FINT CINT2c2e_loop_nopt(double *gctr, CINTEnvVars *envs)
{
const FINT *shls = envs->shls;
const FINT *bas = envs->bas;
const double *env = envs->env;
const FINT i_sh = shls[0];
const FINT k_sh = shls[1];
const FINT i_ctr = envs->i_ctr;
const FINT k_ctr = envs->k_ctr;
const double *ai = env + bas(PTR_EXP, i_sh);
const double *ak = env + bas(PTR_EXP, k_sh);
const double *ci = env + bas(PTR_COEFF, i_sh);
const double *ck = env + bas(PTR_COEFF, k_sh);
const FINT n_comp = envs->ncomp_tensor;
double fac1i, fac1k;
FINT ip, kp;
FINT empty[3] = {1, 1, 1};
FINT *iempty = empty + 0;
FINT *kempty = empty + 1;
FINT *gempty = empty + 2;
/* COMMON_ENVS_AND_DECLARE end */
const FINT nc = i_ctr * k_ctr;
const FINT leng = envs->g_size * 3 * ((1<<envs->gbits)+1);
const FINT lenk = envs->nf * nc * n_comp; // gctrk
const FINT leni = envs->nf * i_ctr * n_comp; // gctri
const FINT len0 = envs->nf * n_comp; // gout
const FINT len = leng + lenk + leni + len0;
double *const g = (double *)malloc(sizeof(double)*len);
double *g1 = g + leng;
double *gout, *gctri, *gctrk;
if (n_comp == 1) {
gctrk = gctr;
} else {
gctrk = g1;
g1 += lenk;
}
if (k_ctr == 1) {
gctri = gctrk;
iempty = kempty;
} else {
gctri = g1;
g1 += leni;
}
if (i_ctr == 1) {
gout = gctri;
gempty = iempty;
} else {
gout = g1;
}
envs->idx = (FINT *)malloc(sizeof(FINT) * envs->nf * 3);
CINTg1e_index_xyz(envs->idx, envs);
*kempty = 1;
for (kp = 0; kp < envs->k_prim; kp++) {
envs->ak = ak[kp];
envs->akl = ak[kp]; // to use CINTg0_2e
if (k_ctr == 1) {
fac1k = envs->common_factor * ck[kp];
} else {
fac1k = envs->common_factor;
*iempty = 1;
}
for (ip = 0; ip < envs->i_prim; ip++) {
envs->ai = ai[ip];
envs->aij = ai[ip];
if (i_ctr == 1) {
fac1i = fac1k*ci[ip];
} else {
fac1i = fac1k;
}
CINT2e_core(gout, g, fac1i, envs, *gempty);
PRIM2CTR0(i, gout, envs->nf*n_comp);
} // end loop i_prim
if (!*iempty) {
PRIM2CTR0(k, gctri, envs->nf*i_ctr*n_comp);
}
} // end loop k_prim
if (n_comp > 1 && !*kempty) {
CINTdmat_transpose(gctr, gctrk, envs->nf*nc, n_comp);
}
free(g);
free(envs->idx);
return !*kempty;
}
/*
* 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;
}