7
void oneel(double schwmax, double *eone, int nproc)
9
int lo[2], hi[2], i, j, iloc, jloc, ld;
10
double work[ichunk][ichunk],tfock[ichunk][ichunk];
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// fill in the one-electron part of the fock matrix and;
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// compute the one-electron energy contribution;
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dotask = next_chunk(lo, hi);
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NGA_Get(g_schwarz, lo, hi, work, &ld);
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for (i = lo[0];i <= hi[0];i++) {
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for (j = lo[1]; j <= hi[1]; j++) {
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tfock[iloc][jloc] = 0.00;
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if ((work[iloc][jloc] * schwmax) > tol2e) {
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tfock[iloc][jloc] = h(i, j);
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NGA_Put(g_fock, lo, hi, tfock, &ld);
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dotask = next_chunk(lo, hi);
37
*eone = 0.50 * contract_matrices(g_fock, g_dens);