Feb.25.2015 : K.H : (1) Half of operation (w.r. i and j ) can be skipped using symmetry. (2) You do not need full matrix multiplication (dimension=B%N_basis) since we just need the trace this amounts to ~10 sec gain per iteration for 180 atom (660basis) calculations
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(param), | intent(in) | :: | p | |||
| type(basis), | intent(in) | :: | b | |||
| type(wf_data), | intent(inout) | :: | f | |||
| integer, | intent(in) | :: | niter |