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Prettify cp_lbfgs.F
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@oschuett
oschuett committed Nov 10, 2021
1 parent d96e1b0 commit 5c07750
Showing 1 changed file with 79 additions and 79 deletions.
158 changes: 79 additions & 79 deletions src/motion/cp_lbfgs.F
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Original file line number Diff line number Diff line change
Expand Up @@ -275,7 +275,7 @@ SUBROUTINE setulb(n, m, x, lower_bound, upper_bound, nbd, f, g, factr, pgtol, wa
upper_bound(i) = x(i) + trust_radius
nbd(i) = 2
END DO
ENDIF
END IF

! passes spgr to mainlb
CALL mainlb(n, m, x, lower_bound, upper_bound, nbd, f, g, factr, pgtol, &
Expand Down Expand Up @@ -685,7 +685,7 @@ SUBROUTINE mainlb(n, m, x, lower_bound, upper_bound, nbd, f, g, factr, pgtol, ws
iwhere, wrk, updatd, constrained, iprint, iter)
nact = n - nfree
ENDIF
END IF
! If there are no free variables or B=theta*I, then
! skip the subspace minimization.
Expand Down Expand Up @@ -780,7 +780,7 @@ SUBROUTINE mainlb(n, m, x, lower_bound, upper_bound, nbd, f, g, factr, pgtol, ws
d(i) = z(i) - x(i)
END DO
CALL timer(cpu1)
ENDIF
END IF
IF (.NOT. first .OR. .NOT. (task(1:5) == 'NEW_X')) THEN
! applies rotation matrices to coordinates
IF (keep_space_group) THEN
Expand Down Expand Up @@ -865,7 +865,7 @@ SUBROUTINE mainlb(n, m, x, lower_bound, upper_bound, nbd, f, g, factr, pgtol, ws
cpu1, cachyt, sbtime, lnscht, time1, gd, step_max, g_inf_norm, stp, gdold, dtd)
RETURN
END IF
ENDIF
END IF
! Test for termination.
Expand Down Expand Up @@ -971,23 +971,23 @@ SUBROUTINE mainlb(n, m, x, lower_bound, upper_bound, nbd, f, g, factr, pgtol, ws
END DO
1001 FORMAT(//, 'ITERATION ', i5)
1002 FORMAT &
& (/, 'At iterate', i5, 4x, 'f= ', 1p, d12.5, 4x, '|proj g|= ', 1p, d12.5)
1002 FORMAT &
(/, 'At iterate', i5, 4x, 'f= ', 1p, d12.5, 4x, '|proj g|= ', 1p, d12.5)
1003 FORMAT(2(1x, i4), 5x, '-', 5x, '-', 3x, '-', 5x, '-', 5x, '-', 8x, '-', 3x, &
1p, 2(1x, d10.3))
1004 FORMAT(' ys=', 1p, e10.3, ' -gs=', 1p, e10.3, ' BFGS update SKIPPED')
1005 FORMAT(/, &
&' Singular triangular system detected;', /, &
&' refresh the lbfgs memory and restart the iteration.')
1006 FORMAT(/, &
&' Nonpositive definiteness in Cholesky factorization in formk;', /,&
&' refresh the lbfgs memory and restart the iteration.')
1007 FORMAT(/, &
&' Nonpositive definiteness in Cholesky factorization in formt;', /,&
&' refresh the lbfgs memory and restart the iteration.')
1008 FORMAT(/, &
&' Bad direction in the line search;', /, &
&' refresh the lbfgs memory and restart the iteration.')
1005 FORMAT(/, &
' Singular triangular system detected;', /, &
' refresh the lbfgs memory and restart the iteration.')
1006 FORMAT(/, &
' Nonpositive definiteness in Cholesky factorization in formk;', /, &
' refresh the lbfgs memory and restart the iteration.')
1007 FORMAT(/, &
' Nonpositive definiteness in Cholesky factorization in formt;', /, &
' refresh the lbfgs memory and restart the iteration.')
1008 FORMAT(/, &
' Bad direction in the line search;', /, &
' refresh the lbfgs memory and restart the iteration.')
RETURN
Expand Down Expand Up @@ -2386,7 +2386,7 @@ SUBROUTINE lnsrlb(n, lower_bound, upper_bound, nbd, x, f, fold, gd, gdold, g, d,
ifun = 0
iback = 0
csave = 'START'
ENDIF
END IF
gd = ddot(n, g, 1, d, 1)
IF (ifun == 0) THEN
gdold = gd
Expand Down Expand Up @@ -2557,24 +2557,24 @@ SUBROUTINE prn1lb(n, m, lower_bound, upper_bound, x, iprint, itfile, epsmch)
END IF
1004 FORMAT(/, a4, 1p, 6(1x, d11.4), /, (4x, 1p, 6(1x, d11.4)))
2001 FORMAT('RUNNING THE L-BFGS-B CODE', /, /, &
& 'it = iteration number', /, &
& 'nf = number of function evaluations', /, &
& 'nseg = number of segments explored during the Cauchy search', /,&
& 'nact = number of active bounds at the generalized Cauchy point'&
& , /, &
& 'sub = manner in which the subspace minimization terminated:' &
& , /, ' con = converged, bnd = a bound was reached', /, &
& 'itls = number of iterations performed in the line search', /, &
& 'stepl = step length used', /, &
& 'tstep = norm of the displacement (total step)', /, &
& 'projg = norm of the projected gradient', /, &
& 'f = function value', /, /, &
& ' * * *', /, /, &
& 'Machine precision =', 1p, d10.3)
7001 FORMAT('RUNNING THE L-BFGS-B CODE', /, /, &
& ' * * *', /, /, &
& 'Machine precision =', 1p, d10.3)
2001 FORMAT('RUNNING THE L-BFGS-B CODE', /, /, &
'it = iteration number', /, &
'nf = number of function evaluations', /, &
'nseg = number of segments explored during the Cauchy search', /, &
'nact = number of active bounds at the generalized Cauchy point' &
, /, &
'sub = manner in which the subspace minimization terminated:' &
, /, ' con = converged, bnd = a bound was reached', /, &
'itls = number of iterations performed in the line search', /, &
'stepl = step length used', /, &
'tstep = norm of the displacement (total step)', /, &
'projg = norm of the projected gradient', /, &
'f = function value', /, /, &
' * * *', /, /, &
'Machine precision =', 1p, d10.3)
7001 FORMAT('RUNNING THE L-BFGS-B CODE', /, /, &
' * * *', /, /, &
'Machine precision =', 1p, d10.3)
9001 FORMAT(/, 3x, 'it', 3x, 'nf', 2x, 'nseg', 2x, 'nact', 2x, 'sub', 2x, 'itls', &
2x, 'stepl', 4x, 'tstep', 5x, 'projg', 8x, 'f')
Expand Down Expand Up @@ -2650,8 +2650,8 @@ SUBROUTINE prn2lb(n, x, f, g, iprint, itfile, iter, nfgv, nact, &
iter, nfgv, nseg, nact, word, iback, stp, xstep, g_inf_norm, f
1004 FORMAT(/, a4, 1p, 6(1x, d11.4), /, (4x, 1p, 6(1x, d11.4)))
2001 FORMAT &
& (/, 'At iterate', i5, 4x, 'f= ', 1p, d12.5, 4x, '|proj g|= ', 1p, d12.5)
2001 FORMAT &
(/, 'At iterate', i5, 4x, 'f= ', 1p, d12.5, 4x, '|proj g|= ', 1p, d12.5)
3001 FORMAT(2(1x, i4), 2(1x, i5), 2x, a3, 1x, i4, 1p, 2(2x, d7.1), 1p, 2(1x, d10.3))
RETURN
Expand Down Expand Up @@ -2758,47 +2758,47 @@ SUBROUTINE prn3lb(n, x, f, task, iprint, info, itfile, &
1004 FORMAT(/, a4, 1p, 6(1x, d11.4), /, (4x, 1p, 6(1x, d11.4)))
3002 FORMAT(2(1x, i4), 2(1x, i5), 2x, a3, 1x, i4, 1p, 2(2x, d7.1), 6x, '-', 10x, '-')
3003 FORMAT(/, &
& ' * * *', /, /, &
& 'Tit = total number of iterations', /, &
& 'Tnf = total number of function evaluations', /, &
& 'Tnint = total number of segments explored during', &
& ' Cauchy searches', /, &
& 'Skip = number of BFGS updates skipped', /, &
& 'Nact = number of active bounds at final generalized', &
& ' Cauchy point', /, &
& 'Projg = norm of the final projected gradient', /, &
& 'F = final function value', /, /, &
& ' * * *')
3004 FORMAT(/, 3x, 'N', 4x, 'Tit', 5x, 'Tnf', 2x, 'Tnint', 2x, &
& 'Skip', 2x, 'Nact', 5x, 'Projg', 8x, 'F')
3003 FORMAT(/, &
' * * *', /, /, &
'Tit = total number of iterations', /, &
'Tnf = total number of function evaluations', /, &
'Tnint = total number of segments explored during', &
' Cauchy searches', /, &
'Skip = number of BFGS updates skipped', /, &
'Nact = number of active bounds at final generalized', &
' Cauchy point', /, &
'Projg = norm of the final projected gradient', /, &
'F = final function value', /, /, &
' * * *')
3004 FORMAT(/, 3x, 'N', 4x, 'Tit', 5x, 'Tnf', 2x, 'Tnint', 2x, &
'Skip', 2x, 'Nact', 5x, 'Projg', 8x, 'F')
3005 FORMAT(i5, 2(1x, i6), (1x, i6), (2x, i4), (1x, i5), 1p, 2(2x, d10.3))
3007 FORMAT(/, ' Cauchy time', 1p, e10.3, ' seconds.', / &
& ' Subspace minimization time', 1p, e10.3, ' seconds.', / &
& ' Line search time', 1p, e10.3, ' seconds.')
3007 FORMAT(/, ' Cauchy time', 1p, e10.3, ' seconds.', / &
' Subspace minimization time', 1p, e10.3, ' seconds.', / &
' Line search time', 1p, e10.3, ' seconds.')
3008 FORMAT(/, ' Total User time', 1p, e10.3, ' seconds.',/)
3009 FORMAT(/, a60)
9011 FORMAT(/, &
&' Matrix in 1st Cholesky factorization in formk is not Pos. Def.')
9012 FORMAT(/, &
&' Matrix in 2st Cholesky factorization in formk is not Pos. Def.')
9013 FORMAT(/, &
&' Matrix in the Cholesky factorization in formt is not Pos. Def.')
9014 FORMAT(/, &
&' Derivative >= 0, backtracking line search impossible.', /, &
&' Previous x, f and g restored.', /, &
&' Possible causes: 1 error in function or gradient evaluation;', /,&
&' 2 rounding errors dominate computation.')
9015 FORMAT(/, &
&' Warning: more than 10 function and gradient', /, &
&' evaluations in the last line search. Termination', /, &
&' may possibly be caused by a bad search direction.')
9011 FORMAT(/, &
' Matrix in 1st Cholesky factorization in formk is not Pos. Def.')
9012 FORMAT(/, &
' Matrix in 2st Cholesky factorization in formk is not Pos. Def.')
9013 FORMAT(/, &
' Matrix in the Cholesky factorization in formt is not Pos. Def.')
9014 FORMAT(/, &
' Derivative >= 0, backtracking line search impossible.', /, &
' Previous x, f and g restored.', /, &
' Possible causes: 1 error in function or gradient evaluation;', /, &
' 2 rounding errors dominate computation.')
9015 FORMAT(/, &
' Warning: more than 10 function and gradient', /, &
' evaluations in the last line search. Termination', /, &
' may possibly be caused by a bad search direction.')
9018 FORMAT(/, ' The triangular system is singular.')
9019 FORMAT(/, &
&' Line search cannot locate an adequate point after 20 function', /&
&, ' and gradient evaluations. Previous x, f and g restored.', /, &
&' Possible causes: 1 error in function or gradient evaluation;', /,&
&' 2 rounding error dominate computation.')
9019 FORMAT(/, &
' Line search cannot locate an adequate point after 20 function', /, &
' and gradient evaluations. Previous x, f and g restored.', /, &
' Possible causes: 1 error in function or gradient evaluation;', /, &
' 2 rounding error dominate computation.')
RETURN
Expand Down Expand Up @@ -3425,8 +3425,8 @@ SUBROUTINE dcsrch(f, g, stp, ftol, gtol, xtol, stpmin, stpmax, &
task = 'FG'
ENDIF
ENDIF
END IF
END IF
! Save local variables.
Expand Down Expand Up @@ -3969,7 +3969,7 @@ END SUBROUTINE timer
!> \author Samuel Andermatt (01.15)
! **************************************************************************************************
SUBROUTINE save_local(lsave,isave,dsave,x_projected,constrained,boxed,updatd,nintol,itfile,iback,nskip,head,col,itail,&
SUBROUTINE save_local(lsave,isave,dsave,x_projected,constrained,boxed,updatd,nintol,itfile,iback,nskip,head,col,itail,&
iter, iupdat, nseg, nfgv, info, ifun, iword, nfree, nact, ileave, nenter, theta, fold, tol, dnorm, epsmch, cpu1, &
cachyt, sbtime, lnscht, time1, gd, step_max, g_inf_norm, stp, gdold, dtd)
LOGICAL, INTENT(out) :: lsave(4)
Expand Down

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