Searched refs:relaxd (Results 1 – 12 of 12) sorted by relevance
/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | siesta_move.F | 188 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 …]
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H A D | cgvc.F | 74 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 …]
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H A D | siesta.F | 33 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 )
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H A D | cgvc_zmatrix.F | 239 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 …]
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H A D | fire_optim.F | 30 $ 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
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H A D | iocg.f | 8 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
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H A D | broyden_optim.F | 19 & 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
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H A D | zm_fire_optim.F | 15 . 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
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H A D | zm_broyden_optim.F | 15 & 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
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H A D | cell_fire_optim.F | 30 $ tp, strtol, varcel, relaxd) 63 logical, intent(out) :: relaxd 180 relaxd = .true. 221 relaxd = relaxd .and. 226 if (relaxd) RETURN
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H A D | cell_broyden_optim.F | 31 $ tp, strtol, varcel, relaxd) 72 logical, intent(out) :: relaxd 241 relaxd = .true. 282 relaxd = relaxd .and. 287 if (relaxd) RETURN
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H A D | siesta_analysis.F | 16 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
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