int GTOcontract_exp0(double *ectr, double *coord, double *alpha, double *coeff,
int l, int nprim, int nctr, int blksize, double fac)
{
int i, j;
double arr, maxc;
double eprim[nprim*blksize];
double logcoeff[nprim];
double rr[blksize];
double *gridx = coord;
double *gridy = coord+blksize;
double *gridz = coord+blksize*2;
double *peprim = eprim;
int not0 = 0;
// the maximum value of the coefficients for each pGTO
for (j = 0; j < nprim; j++) {
maxc = 0;
for (i = 0; i < nctr; i++) {
maxc = MAX(maxc, fabs(coeff[i*nprim+j]));
}
logcoeff[j] = log(maxc);
}
for (i = 0; i < blksize; i++) {
rr[i] = gridx[i]*gridx[i] + gridy[i]*gridy[i] + gridz[i]*gridz[i];
}
for (i = 0; i < blksize; i++) {
for (j = 0; j < nprim; j++) {
arr = alpha[j] * rr[i];
if (arr-logcoeff[j] < EXPCUTOFF) {
peprim[j] = exp_cephes(-arr) * fac;
not0 = 1;
} else {
peprim[j] = 0;
}
}
peprim += nprim;
}
if (not0) {
const char TRANS_T = 'T';
const char TRANS_N = 'N';
const double D0 = 0;
const double D1 = 1;
dgemm_(&TRANS_T, &TRANS_N, &blksize, &nctr, &nprim,
&D1, eprim, &nprim, coeff, &nprim, &D0, ectr, &blksize);
} else {
memset(ectr, 0, sizeof(double)*nctr*blksize);
}
return not0;
}
int GTOcontract_exp1(double *ectr, double *coord, double *alpha, double *coeff,
int l, int nprim, int nctr, size_t ngrids, double fac)
{
size_t i, j, k;
double arr, maxc, eprim;
double logcoeff[nprim];
double rr[ngrids];
double *gridx = coord;
double *gridy = coord+BLKSIZE;
double *gridz = coord+BLKSIZE*2;
double *ectr_2a = ectr + NPRIMAX*BLKSIZE;
double coeff2a[nprim*nctr];
int not0 = 0;
// the maximum value of the coefficients for each pGTO
for (j = 0; j < nprim; j++) {
maxc = 0;
for (i = 0; i < nctr; i++) {
maxc = MAX(maxc, fabs(coeff[i*nprim+j]));
}
logcoeff[j] = log(maxc);
}
for (i = 0; i < ngrids; i++) {
rr[i] = gridx[i]*gridx[i] + gridy[i]*gridy[i] + gridz[i]*gridz[i];
}
memset(ectr , 0, sizeof(double)*nctr*BLKSIZE);
memset(ectr_2a, 0, sizeof(double)*nctr*BLKSIZE);
// -2 alpha_i C_ij exp(-alpha_i r_k^2)
for (i = 0; i < nctr; i++) {
for (j = 0; j < nprim; j++) {
coeff2a[i*nprim+j] = -2.*alpha[j] * coeff[i*nprim+j];
} }
for (j = 0; j < nprim; j++) {
for (i = 0; i < ngrids; i++) {
arr = alpha[j] * rr[i];
if (arr-logcoeff[j] < EXPCUTOFF) {
not0 = 1;
eprim = exp_cephes(-arr) * fac;
for (k = 0; k < nctr; k++) {
ectr [k*BLKSIZE+i] += eprim * coeff [k*nprim+j];
ectr_2a[k*BLKSIZE+i] += eprim * coeff2a[k*nprim+j];
}
}
} }
return not0;
}
