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Turn on axis recalculation in force_final_grad #227

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Merged
smiet merged 1 commit into from
Oct 23, 2025
Merged

Turn on axis recalculation in force_final_grad #227

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11 changes: 9 additions & 2 deletions src/xspech.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -319,7 +319,7 @@ subroutine spec
version, &
MPI_COMM_SPEC, &
force_final, Lhessianallocated, LocalConstraint, hessian, dBBdmp, dFFdRZ, dmupfdx, &
dRodR, dRodZ, dZodR, dZodZ, dessian, LGdof
dRodR, dRodZ, dZodR, dZodZ, dRadR, dRadZ, dZadR, dZadZ, dessian, LGdof

!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!

Expand All @@ -333,7 +333,7 @@ subroutine spec
CHARACTER :: pack
INTEGER :: Lfindzero_old, mfreeits_old
REAL :: gBnbld_old
INTEGER :: lnPtrj, numTrajTotal
INTEGER :: lnPtrj, numTrajTotal, Lfindzero_temp

!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!

Expand Down Expand Up @@ -501,11 +501,18 @@ subroutine spec
SALLOCATE( dRodZ, (1:Ntz,0:3,1:mn), zero )
SALLOCATE( dZodR, (1:Ntz,0:3,1:mn), zero )
SALLOCATE( dZodZ, (1:Ntz,0:3,1:mn), zero )
SALLOCATE( dRadR, (1:mn,0:1,0:1,1:mn), zero ) ! calculated in rzaxis; 19 Sep 16;
SALLOCATE( dRadZ, (1:mn,0:1,0:1,1:mn), zero )
SALLOCATE( dZadR, (1:mn,0:1,0:1,1:mn), zero )
SALLOCATE( dZadZ, (1:mn,0:1,0:1,1:mn), zero )

LComputeDerivatives = .true.

LComputeAxis = .true.
Lfindzero_temp = Lfindzero
Lfindzero = 2 ! Necessary to trigger axis recomputation in packxi
WCALL( xspech, dforce, ( NGdof, position(0:NGdof), force_final(0:NGdof), LComputeDerivatives, LComputeAxis) )
Lfindzero = Lfindzero_temp

else
SALLOCATE( force_final, (0:NGdof), zero )
Expand Down