From acd12bf8002ed1ce89932c3fbc03cb93fa9d4161 Mon Sep 17 00:00:00 2001
From: Joost VandeVondele <joost.vandevondele@cscs.ch>
Date: Fri, 8 May 2015 07:23:17 +0000
Subject: [PATCH] bug fix: prevent lanczos from incorrectly claiming
 convergence at the first step

svn-origin-rev: 15299
---
 src/cp_dbcsr_util.F                      | 4 ++--
 tests/QS/regtest-gapw-4/TEST_FILES_RESET | 2 ++
 tests/QS/regtest-ot/TEST_FILES_RESET     | 4 ++++
 tests/SCPTB/regtest-1/TEST_FILES_RESET   | 8 ++++++++
 tests/SE/regtest-2/TEST_FILES_RESET      | 6 ++++++
 tests/SE/regtest-3-2/TEST_FILES_RESET    | 2 ++
 tests/SE/regtest/TEST_FILES_RESET        | 2 ++
 7 files changed, 26 insertions(+), 2 deletions(-)

diff --git a/src/cp_dbcsr_util.F b/src/cp_dbcsr_util.F
index bd9d7b8dd5..afe39b1403 100644
--- a/src/cp_dbcsr_util.F
+++ b/src/cp_dbcsr_util.F
@@ -195,7 +195,7 @@ CONTAINS
       CALL mp_bcast(beta,0,mp_group)
       CALL mp_bcast(eval,0,mp_group)
       
-      IF (ABS(MAXVAL(eval(1:i))-max_ev) < threshold .AND. ABS(MINVAL(eval(1:i))-min_ev) < threshold) THEN
+      IF (ABS(MAXVAL(eval(1:i))-max_ev) < threshold .AND. ABS(MINVAL(eval(1:i))-min_ev) < threshold .AND. i>=MIN(3,n)) THEN
         max_ev = MAXVAL(eval(1:i))
         min_ev = MINVAL(eval(1:i))
         converged = .TRUE.
@@ -341,7 +341,7 @@ CONTAINS
       CALL mp_bcast(beta,0,mp_group)
       CALL mp_bcast(eval,0,mp_group)
 
-      IF (ABS(MAXVAL(eval(1:i))-max_ev) < threshold .AND. ABS(MINVAL(eval(1:i))-min_ev) < threshold) THEN
+      IF (ABS(MAXVAL(eval(1:i))-max_ev) < threshold .AND. ABS(MINVAL(eval(1:i))-min_ev) < threshold .AND. i>=MIN(3,n)) THEN
         max_ev = MAXVAL(eval(1:i))
         min_ev = MINVAL(eval(1:i))
         converged = .TRUE.
diff --git a/tests/QS/regtest-gapw-4/TEST_FILES_RESET b/tests/QS/regtest-gapw-4/TEST_FILES_RESET
index 906e438b4b..15e87d9beb 100644
--- a/tests/QS/regtest-gapw-4/TEST_FILES_RESET
+++ b/tests/QS/regtest-gapw-4/TEST_FILES_RESET
@@ -328,3 +328,5 @@ new defaults for preconditioner
 H2O_allnopaw.inp
 H2O_Hnopaw_pp.inp
 H2O_Onopaw_gop.inp
+#  
+H2O_Onopaw_gop.inp
diff --git a/tests/QS/regtest-ot/TEST_FILES_RESET b/tests/QS/regtest-ot/TEST_FILES_RESET
index 5ac6df37c3..4aead37da1 100644
--- a/tests/QS/regtest-ot/TEST_FILES_RESET
+++ b/tests/QS/regtest-ot/TEST_FILES_RESET
@@ -1014,3 +1014,7 @@ new defaults for preconditioner
 H2-diffBECKE-ET_coupling.inp
 # fix for generalized arnoldi ev
 He2_none_full_inverse.inp
+#  
+He2_ddapc_constraint-2.inp
+#  
+He2_ddapc_constraint-3.inp
diff --git a/tests/SCPTB/regtest-1/TEST_FILES_RESET b/tests/SCPTB/regtest-1/TEST_FILES_RESET
index 87e743769d..fdfdf3901c 100644
--- a/tests/SCPTB/regtest-1/TEST_FILES_RESET
+++ b/tests/SCPTB/regtest-1/TEST_FILES_RESET
@@ -50,3 +50,11 @@ hf_3.inp
 hf_4.inp
 #do not accumulate shift in outer scf preconditioner
 h2.inp
+#  
+hf_1.inp
+#  
+hf_2.inp
+#  
+hf_3.inp
+#  
+hf_4.inp
diff --git a/tests/SE/regtest-2/TEST_FILES_RESET b/tests/SE/regtest-2/TEST_FILES_RESET
index 92f01d3bee..54a84ba935 100644
--- a/tests/SE/regtest-2/TEST_FILES_RESET
+++ b/tests/SE/regtest-2/TEST_FILES_RESET
@@ -621,3 +621,9 @@ stp2.inp
 stp3.inp
 scan_zn_1w_cp2k.inp
 zn_1w_debug.inp
+#  
+Pt-cis-2xpet3Cl2.inp
+#  
+Pt-cis-2xpet3Cl2-si.inp
+#  
+Pt-cis-2xpet3Cl2-si-noc.inp
diff --git a/tests/SE/regtest-3-2/TEST_FILES_RESET b/tests/SE/regtest-3-2/TEST_FILES_RESET
index 01d052df55..a1c244a0c1 100644
--- a/tests/SE/regtest-3-2/TEST_FILES_RESET
+++ b/tests/SE/regtest-3-2/TEST_FILES_RESET
@@ -41,3 +41,5 @@ new defaults for preconditioner
 LM-KSDO-D.inp
 new defaults for preconditioner
 SiO2.inp
+#  
+H2O-MNDO-KDSOd.inp
diff --git a/tests/SE/regtest/TEST_FILES_RESET b/tests/SE/regtest/TEST_FILES_RESET
index 09c0636592..68371cdf03 100644
--- a/tests/SE/regtest/TEST_FILES_RESET
+++ b/tests/SE/regtest/TEST_FILES_RESET
@@ -859,3 +859,5 @@ h2o_gks_p.inp
 h2o_gks_e.inp
 ice-scp-ewald.inp
 dimer_atprop.inp
+#  
+h2o_gks_e.inp