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created util_jacobinosort
jacobi diag that does NOT reorder the eigenvalues this was need to get decent grid invariance
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4 changed files with 41 additions and 15 deletions
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@ -4,7 +4,7 @@
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& ATMASS, CMASS, TENIN, ENERGY,
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& CONVGE, CONVGG, CONVGGM,
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& NINTER, NMODE, RPATH, TRACK, BCKSTP)
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c $Id: stpr_partit.F,v 1.10 2000-10-30 22:40:00 d3e129 Exp $
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c $Id: stpr_partit.F,v 1.11 2003-01-18 03:58:34 edo Exp $
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c
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IMPLICIT REAL*8(A-H,O-Z), INTEGER(I-N)
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LOGICAL TRACK, BCKSTP, RPATH, TROUB
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@ -396,7 +396,8 @@ C
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*debug: write(6,*)' hessian ninternal print'
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*debug: call stpr_prntpd(hess,(ninter*(ninter+1)/2),ninter,6)
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*debug: call stpr_datestp(6,'partit: before jacobi')
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CALL stpr_sjacobi(NAT3,NINTER,HESS,HIEIGS,SCRSQ,IERR)
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CALL stpr_sjacobi(NAT3,NINTER,HESS,HIEIGS,SCRSQ,IERR,
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. .true.)
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*debug: call stpr_datestp(6,'partit: after jacobi')
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*debug: write(6,*)'hess stpr_partit after jacobi',nat3tr
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*debug: do i=1,nat3tr
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