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bug fix: prevent lanczos from incorrectly claiming convergence at the first step

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svn-origin-rev: 15299
This commit is contained in:
Joost VandeVondele 2015-05-08 07:23:17 +00:00
parent 832bca7061
commit acd12bf800
7 changed files with 26 additions and 2 deletions
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4
src/cp_dbcsr_util.F
View file

@ -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.

2
tests/QS/regtest-gapw-4/TEST_FILES_RESET
View file

@ -328,3 +328,5 @@ new defaults for preconditioner
H2O_allnopaw.inp
H2O_Hnopaw_pp.inp
H2O_Onopaw_gop.inp
#
H2O_Onopaw_gop.inp

4
tests/QS/regtest-ot/TEST_FILES_RESET
View file

@ -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

8
tests/SCPTB/regtest-1/TEST_FILES_RESET
View file

@ -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

6
tests/SE/regtest-2/TEST_FILES_RESET
View file

@ -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

2
tests/SE/regtest-3-2/TEST_FILES_RESET
View file

@ -41,3 +41,5 @@ new defaults for preconditioner
LM-KSDO-D.inp
new defaults for preconditioner
SiO2.inp
#
H2O-MNDO-KDSOd.inp

2
tests/SE/regtest/TEST_FILES_RESET
View file

@ -859,3 +859,5 @@ h2o_gks_p.inp
h2o_gks_e.inp
ice-scp-ewald.inp
dimer_atprop.inp
#
h2o_gks_e.inp