main SCF prodedure if( .NOT. (P%yes_soscf .and. iter>3 .and. ( iSOSCF>0 .or. F%d_rho < P%SOSCF_start(2) )) ) then << this is wrong : we have to check if SOSCF is actually started (see return value of soscf_driver) if( allocated(F%apply_looser_threshold) )then; if( F%apply_looser_threshold(j,i) .and. iter>=acceptable_convergenceAt_old(j,i)-1 .and. iter<acceptable_convergenceAt_old(j,i)+6 )then; write(*,'(a,i4,2f12.6,a,2es12.4,a,2i2)')"#SCF:apply_lower check convergence around expected point:",iter, dE, F%d_rho,"/",eTHR,dTHR,":",j,i endif; endif --- minimal print option for MC ---
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(param), | intent(in) | :: | p | |||
| type(atom_set), | intent(in) | :: | a(:) | |||
| type(grid3d), | intent(in) | :: | g | |||
| type(basis), | intent(in) | :: | b | |||
| type(wf_data), | intent(inout) | :: | f |