Direct inversion of iterative subspace [DIIS] procedure Implement Eqs. (1)-(4) Pulay J. Comp. Chem. 3. 556 (1982) 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
BMatrix(j,i)=MatTrace( F%Errsave(:,:,i) .mt. F%Errsave(:,:,j) ) BMatrix(i,j)=BMatrix(j,i)
| 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 |