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quantum-espresso
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- eigenvalues cannot be computed diagonalizing lambda 

without iterative wave functions orthogonalization (ortho).
  Matrix lambda is zero when gram-schmidt is used.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6235 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni 2009-12-06 15:27:48 +00:00
parent a00e38c661
commit 5c3b4173b8
1 changed files with 15 additions and 7 deletions
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22
CPV/cpr.f90
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@ -630,15 +630,23 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
!
IF ( MOD( nfi, iprint ) == 0 .OR. tlast ) THEN
!
IF( force_pairing ) THEN
lambda(:, :, 2) = lambda(:, :, 1)
lambdap(:, :, 2) = lambdap(:, :, 1)
WRITE( stdout, '("Occupations in CPR:")' )
WRITE( stdout, '(10F9.6)' ) ( f(i), i = 1, nbspx )
IF( tortho ) THEN
!
IF( force_pairing ) THEN
lambda(:, :, 2) = lambda(:, :, 1)
lambdap(:, :, 2) = lambdap(:, :, 1)
WRITE( stdout, '("Occupations in CPR:")' )
WRITE( stdout, '(10F9.6)' ) ( f(i), i = 1, nbspx )
END IF
!
CALL eigs( nfi, lambdap, lambda )
!
ELSE
!
WRITE( stdout, '("NOTE: eigenvalues are not computed without ortho")' )
!
END IF
!
CALL eigs( nfi, lambdap, lambda )
!
END IF
!
IF ( lwf ) CALL ef_enthalpy( enthal, tau0 )