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  • Committer: Alberto Garcia
  • Date: 2007-11-22 21:31:50 UTC
  • mfrom: (unknown (missing))
  • Revision ID: Arch-1:siesta@uam.es--2006%siesta-devel--reference--2.5--patch-1
Merged COOP/COHP functionality
Merged the COOP/COHP/PDOS code from the 2.1 branch complex.

��-- Functionality changes:

* The wavefunction file is now in WFSX format (well-packed, single-precision, and thus
significantly smaller). The Util/wfsx2wfs program can be used to re-generate the old format.

* The xijo array (for relative positions between interacting orbitals) is always produced.

-- New features:

Option COOP.Write triggers the creation of a wavefunction file (for the SCF-k-point set)
and an HSX file (enhanced HS format) that can later be processed by Util/COOP/mprop
for the off-line generation of COOP/COHP/(P)DOS.

(replayed patch-1 of outlier branch ref-2.4)


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Src/linpack.F
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      subroutine zgedi(a,lda,n,ipvt,det,work,job)
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      integer lda,n,ipvt(1),job
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      complex*16 a(lda,1),det(2),work(1)
 
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      integer lda,n,ipvt(*),job
 
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      complex*16 a(lda,*),det(2),work(*)
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c
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c     zgedi computes the determinant and inverse of a matrix
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c     using the factors computed by zgeco or zgefa.
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      end
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      subroutine zgefa(a,lda,n,ipvt,info)
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      integer lda,n,ipvt(1),info
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      complex*16 a(lda,1)
 
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      integer lda,n,ipvt(*),info
 
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      complex*16 a(lda,*)
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c
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c     zgefa factors a complex*16 matrix by gaussian elimination.
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c
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c
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      integer n,incx
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      integer :: ix, i
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      complex*16 zx(1)
 
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      complex*16 zx(*)
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      double precision smax
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      double precision sdcabs1
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c