From 5c3b4173b837296035584f6f799aa5da021281d7 Mon Sep 17 00:00:00 2001
From: ccavazzoni <ccavazzoni@c92efa57-630b-4861-b058-cf58834340f0>
Date: Sun, 6 Dec 2009 15:27:48 +0000
Subject: [PATCH] - 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
---
 CPV/cpr.f90 | 22 +++++++++++++++-------
 1 file changed, 15 insertions(+), 7 deletions(-)

diff --git a/CPV/cpr.f90 b/CPV/cpr.f90
index d36f96162..2ac4b200d 100644
--- a/CPV/cpr.f90
+++ b/CPV/cpr.f90
@@ -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 )