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Searched refs:relaxd (Results 1 – 12 of 12) sorted by relevance

/dports/science/siesta/siesta-4.1.5/Src/
H A Dsiesta_move.F188 if (relaxd) then
226 if (.not. relaxd) then
266 relaxd = relaxd .AND. (all(abs(eff_stress) < strtol))
274 if (.not. relaxd) then
293 relaxd = .false.
358 relaxd = .true.
362 relaxd = .false.
381 relaxd = .false.
388 relaxd = .true.
395 relaxd = .false.
[all …]
H A Dcgvc.F74 logical, intent(out) :: relaxd
236 call broadcast(relaxd)
248 relaxd = .false.
253 relaxd = .false.
258 relaxd = .false.
279 relaxd = .true.
285 relaxd = relaxd .and. ( abs(fa(n,ia)) .lt. ftol )
331 relaxd = relaxd .and.
338 if ( .not. relaxd ) then
351 if (.not. relaxd) then
[all …]
H A Dsiesta.F33 logical :: relaxd variable
64 relaxd = .false.
73 DO WHILE ((istep.le.fincoor) .AND. (.not. relaxd))
76 if (SIESTA_worker) call siesta_move( istep, relaxd )
78 call broadcast(relaxd,comm=true_MPI_Comm_World)
80 if (.not. relaxd) then
90 call siesta_analysis( relaxd )
H A Dcgvc_zmatrix.F239 call broadcast(relaxd)
249 relaxd = .false.
254 relaxd = .false.
283 relaxd = .true.
305 relaxd=relaxd.and.(dabs(force).lt.ftoln(ndegi))
338 relaxd = relaxd .and. ( dabs(fa(n,ia)) .lt. ftoln(ndegi) )
391 relaxd = relaxd .and.
407 relaxd = .true.
430 relaxd=relaxd.and.(abs(force).lt.ftoln(ndegi))
442 relaxd = relaxd .and. ( dabs(fa(k,i)) .lt. ftoln(ndegi) )
[all …]
H A Dfire_optim.F30 $ dxmax, tp, ftol, strtol, varcel, relaxd)
60 logical, intent(out) :: relaxd
203 relaxd = .true.
209 relaxd = relaxd .and. ( abs(fa(n,ia)) .lt. ftol )
257 relaxd = relaxd .and.
262 if (relaxd) RETURN
272 relaxd = .true.
275 relaxd = relaxd .and. ( abs(fa(n,ia)) .lt. ftol )
278 if (relaxd) RETURN
H A Diocg.f8 subroutine iocg( task, naux, cgaux, cgcntr, relaxd, found ) argument
31 logical found, relaxd
61 read(unit1) nauxr, relaxd
68 relaxd = .false.
82 write(unit1) naux, relaxd
H A Dbroyden_optim.F19 & ftol, strtol, varcel, relaxd )
80 logical, intent(out) :: relaxd
290 relaxd = .true.
296 relaxd = relaxd .and. ( abs(fa(n,ia)) .lt. ftol )
344 relaxd = relaxd .and.
349 if (relaxd) RETURN
364 relaxd = .true.
367 relaxd = relaxd .and. ( abs(fa(n,ia)) .lt. ftol )
370 if (relaxd) RETURN
H A Dzm_fire_optim.F15 . tp, ftol, strtol, varcel, relaxd )
63 logical, intent(out) :: relaxd
210 relaxd = .true.
232 relaxd=relaxd.and.(dabs(force).lt.ftoln(ndegi))
293 relaxd = relaxd .and.
301 relaxd = .true.
323 relaxd=relaxd.and.(dabs(force).lt.ftoln(ndegi))
330 if (relaxd) RETURN ! Will leave work arrays allocated
H A Dzm_broyden_optim.F15 & varcel, relaxd )
61 logical, intent(out) :: relaxd
261 relaxd = .true.
283 relaxd=relaxd.and.(dabs(force).lt.ftoln(ndegi))
344 relaxd = relaxd .and.
352 relaxd = .true.
374 relaxd=relaxd.and.(dabs(force).lt.ftoln(ndegi))
381 if (relaxd) then
H A Dcell_fire_optim.F30 $ tp, strtol, varcel, relaxd)
63 logical, intent(out) :: relaxd
180 relaxd = .true.
221 relaxd = relaxd .and.
226 if (relaxd) RETURN
H A Dcell_broyden_optim.F31 $ tp, strtol, varcel, relaxd)
72 logical, intent(out) :: relaxd
241 relaxd = .true.
282 relaxd = relaxd .and.
287 if (relaxd) RETURN
H A Dsiesta_analysis.F16 subroutine siesta_analysis( relaxd ) argument
68 logical :: relaxd, getPSI, quenched_MD, found
96 if (GeometryMustConverge .and. (.not. relaxd)) then
172 if (relaxd) then ! xa = xa_last