computes gradient of h0 $omp parallel shared(atm, bas, env, first_bf_of_shell) private(sh1,sh2,atom,atom1,atom2,shls,ret1,n1,n2,data1,m1,m2,i,j,factor,my_env,mu) default(none) reduction(+:v,t) $omp do $omp end do $omp end parallel
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=long), | intent(in) | :: | env(:) | |||
| integer, | intent(in) | :: | atm(:,:) | |||
| integer, | intent(in) | :: | bas(:,:) | |||
| integer, | intent(in) | :: | first_bf_of_shell(:) | |||
| real(kind=long), | intent(out) | :: | h_grad(:,:,:) |