From 6ca068e6978dfcceb41b9343813fe703eee56b48 Mon Sep 17 00:00:00 2001
From: Teodoro Laino <teodoro.laino@gmail.com>
Date: Sat, 20 Oct 2012 07:53:54 +0000
Subject: [PATCH] numerics + fix

svn-origin-rev: 12457
---
 tests/QMMM/QS/regtest-1/TEST_FILES_RESET            |  2 ++
 tests/QMMM/QS/regtest-3/TEST_FILES_RESET            |  2 ++
 tests/QMMM/QS/regtest-4/TEST_FILES_RESET            |  5 +++++
 tests/QMMM/SE/regtest-force-mixing/TEST_FILES       |  4 ++--
 tests/QMMM/SE/regtest-force-mixing/TEST_FILES_RESET |  3 +++
 tests/QS/regtest-admm/TEST_FILES_RESET              |  2 ++
 tests/QS/regtest-bs/TEST_FILES_RESET                |  2 ++
 tests/QS/regtest-dm-ls-scf/TEST_FILES_RESET         |  3 +++
 tests/QS/regtest-gapw-3/TEST_FILES_RESET            |  4 ++++
 tests/QS/regtest-gapw-4/TEST_FILES_RESET            |  2 ++
 tests/QS/regtest-gpw-1/TEST_FILES_RESET             |  2 ++
 tests/QS/regtest-gpw-2/TEST_FILES_RESET             |  4 ++++
 tests/QS/regtest-gpw-3/TEST_FILES_RESET             |  9 +++++++++
 tests/QS/regtest-gpw-4/TEST_FILES_RESET             |  8 ++++++++
 tests/QS/regtest-gpw-5/TEST_FILES_RESET             |  6 ++++++
 tests/QS/regtest-gpw-6/TEST_FILES_RESET             | 10 ++++++++++
 tests/QS/regtest-gpw-7/TEST_FILES_RESET             |  3 +++
 tests/QS/regtest-gpw-8/TEST_FILES_RESET             |  5 +++++
 tests/QS/regtest-hole-funct/TEST_FILES_RESET        |  4 ++++
 tests/QS/regtest-hybrid/TEST_FILES_RESET            |  4 ++++
 tests/QS/regtest-kg/TEST_FILES_RESET                |  3 +++
 tests/QS/regtest-mp2/TEST_FILES_RESET               |  2 ++
 tests/QS/regtest-nmr-4/TEST_FILES_RESET             |  2 ++
 tests/QS/regtest-nmr-6/TEST_FILES_RESET             |  2 ++
 tests/QS/regtest-ot/TEST_FILES_RESET                |  5 +++++
 tests/QS/regtest-plus_u/TEST_FILES_RESET            | 10 ++++++++++
 tests/QS/regtest-rtp/TEST_FILES_RESET               |  2 ++
 tests/QS/regtest-spin-spin-1/TEST_FILES_RESET       |  2 ++
 tests/SCP/regtest-scp/TEST_FILES_RESET              |  4 ++++
 tests/TAMC/regtest/TEST_FILES_RESET                 |  2 ++
 30 files changed, 116 insertions(+), 2 deletions(-)

diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES_RESET b/tests/QMMM/QS/regtest-1/TEST_FILES_RESET
index 9da9cd5511..ff2a018c97 100644
--- a/tests/QMMM/QS/regtest-1/TEST_FILES_RESET
+++ b/tests/QMMM/QS/regtest-1/TEST_FILES_RESET
@@ -441,3 +441,5 @@ H2O-qmmm-gauss-11.inp
 H2O-qmmm-none-1.inp
 # stabilize BFGS with model Hessian 
 H2O-qmmm-gauss-15.inp
+# reset numerics
+H2O-qmmm-none-force-mixing-1.inp
diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES_RESET b/tests/QMMM/QS/regtest-3/TEST_FILES_RESET
index 525acb1f4a..988e76098e 100644
--- a/tests/QMMM/QS/regtest-3/TEST_FILES_RESET
+++ b/tests/QMMM/QS/regtest-3/TEST_FILES_RESET
@@ -559,3 +559,5 @@ C4H10-qmmm-gauss-11.inp
 C11H24-qmmm-gauss-0.inp
 # stabilize BFGS with model Hessian 
 constr.inp
+# reset numerics
+C4H10-qmmm-gauss-6.inp
diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES_RESET b/tests/QMMM/QS/regtest-4/TEST_FILES_RESET
index 9ca328d65b..72c41941c9 100644
--- a/tests/QMMM/QS/regtest-4/TEST_FILES_RESET
+++ b/tests/QMMM/QS/regtest-4/TEST_FILES_RESET
@@ -321,3 +321,8 @@ crys_per_qmmm_spln.inp
 acn-qmmm-re.inp
 #  
 wat_nacl.inp
+# reset numerics
+acn-conn-1.inp
+acn-qmmm-re.inp
+crys_per_qmmm_anal.inp
+crys_per_qmmm_spln.inp
diff --git a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES
index c5b35d1138..00a8ad2fd9 100644
--- a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES
+++ b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES
@@ -4,5 +4,5 @@
 #      1 compares the last total energy in the file
 #      for details see cp2k/tools/do_regtest
 # QM/MM
-Lysozyme_small_NVT.inp	     1
-tyrosine_NVT.inp             1
+Lysozyme_small_NVT.inp	     2
+tyrosine_NVT.inp             2
diff --git a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES_RESET b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES_RESET
index 792d600548..1a07982b6a 100644
--- a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES_RESET
+++ b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES_RESET
@@ -1 +1,4 @@
 #
+# reset numerics
+Lysozyme_small_NVT.inp
+tyrosine_NVT.inp
diff --git a/tests/QS/regtest-admm/TEST_FILES_RESET b/tests/QS/regtest-admm/TEST_FILES_RESET
index 37b541b71b..8e342eb1ab 100644
--- a/tests/QS/regtest-admm/TEST_FILES_RESET
+++ b/tests/QS/regtest-admm/TEST_FILES_RESET
@@ -142,3 +142,5 @@ CH4-BP-CAUCHY_SUBSPACE.inp
 CH4-BP-CAUCHY.inp
 # extended GTH pseudopotentials 
 H2+-BLOCKED-PURIFY-FULL.inp
+# reset numerics
+H2+-BLOCKED-PURIFY-FULL.inp
diff --git a/tests/QS/regtest-bs/TEST_FILES_RESET b/tests/QS/regtest-bs/TEST_FILES_RESET
index bf93a6e757..254b7d8d9b 100644
--- a/tests/QS/regtest-bs/TEST_FILES_RESET
+++ b/tests/QS/regtest-bs/TEST_FILES_RESET
@@ -156,3 +156,5 @@ cu2cl6_m3_std.inp
 cu2cl6_m1_clp6cud9.inp
 #  
 cu2cl6_m3_clp6cud9.inp
+# reset numerics
+cu2cl6_m3_std.inp
diff --git a/tests/QS/regtest-dm-ls-scf/TEST_FILES_RESET b/tests/QS/regtest-dm-ls-scf/TEST_FILES_RESET
index 8a58ea93d0..12db3d9a62 100644
--- a/tests/QS/regtest-dm-ls-scf/TEST_FILES_RESET
+++ b/tests/QS/regtest-dm-ls-scf/TEST_FILES_RESET
@@ -215,3 +215,6 @@ H2O-32-dftb-ls-7.inp
 H2O-32-dftb-ls-8.inp
 # further trs4 refinements
 H2O-32-dftb-trs4.inp
+# reset numerics
+H2-big-10.inp
+H2-big-11.inp
diff --git a/tests/QS/regtest-gapw-3/TEST_FILES_RESET b/tests/QS/regtest-gapw-3/TEST_FILES_RESET
index a2b45b86ee..50e20ef5c3 100644
--- a/tests/QS/regtest-gapw-3/TEST_FILES_RESET
+++ b/tests/QS/regtest-gapw-3/TEST_FILES_RESET
@@ -293,3 +293,7 @@ LM-KSDO-D.inp
 wfn_ex3.inp
 LM-KSDO.inp
 Al2O3.inp
+# reset numerics
+CO_xastpval.inp
+CO_xastpxhh.inp
+CO_xastpxhh_loclist.inp
diff --git a/tests/QS/regtest-gapw-4/TEST_FILES_RESET b/tests/QS/regtest-gapw-4/TEST_FILES_RESET
index 3f4c37bfca..2bb6b8dded 100644
--- a/tests/QS/regtest-gapw-4/TEST_FILES_RESET
+++ b/tests/QS/regtest-gapw-4/TEST_FILES_RESET
@@ -309,3 +309,5 @@ H2O_Onopaw_gop.inp
 H2O_Hnopaw_pp.inp
 # stabilize BFGS with model Hessian 
 H2O_Onopaw_gop.inp
+# reset numerics
+CO_xastpxfh.inp
diff --git a/tests/QS/regtest-gpw-1/TEST_FILES_RESET b/tests/QS/regtest-gpw-1/TEST_FILES_RESET
index d50117fb40..a041cff99f 100644
--- a/tests/QS/regtest-gpw-1/TEST_FILES_RESET
+++ b/tests/QS/regtest-gpw-1/TEST_FILES_RESET
@@ -527,3 +527,5 @@ H2O-fixed.inp
 h2.t1.inp
 # stabilize BFGS with model Hessian 
 h2.t2.inp
+# reset numerics
+h4.t4.inp
diff --git a/tests/QS/regtest-gpw-2/TEST_FILES_RESET b/tests/QS/regtest-gpw-2/TEST_FILES_RESET
index caaa03c4ee..07bf8d4989 100644
--- a/tests/QS/regtest-gpw-2/TEST_FILES_RESET
+++ b/tests/QS/regtest-gpw-2/TEST_FILES_RESET
@@ -796,3 +796,7 @@ Au12_rmsd_mtd.inp
 Au12_rmsd_mtd.inp
 #  
 H2O-tpss_lsd.inp
+# reset numerics
+Au12_rmsd_mtd.inp
+Au13ico_mtd.inp
+hcn_ts_r.inp
diff --git a/tests/QS/regtest-gpw-3/TEST_FILES_RESET b/tests/QS/regtest-gpw-3/TEST_FILES_RESET
index 1afcbf4da6..098afac2ff 100644
--- a/tests/QS/regtest-gpw-3/TEST_FILES_RESET
+++ b/tests/QS/regtest-gpw-3/TEST_FILES_RESET
@@ -973,3 +973,12 @@ H2O-UKS-GPW-relax_multip.inp
 H2O-xc_none.inp
 # stabilize BFGS with model Hessian 
 H2O-UKS-GPW-relax_multip.inp
+# reset numerics
+H+-bloechl.inp
+H+solv1.inp
+H2O-bloechl-restraint.inp
+H2O-bloechl.inp
+H2O-xc_none.inp
+He2H-bloechl-md.inp
+He2H-bloechl.inp
+dynamics.inp
diff --git a/tests/QS/regtest-gpw-4/TEST_FILES_RESET b/tests/QS/regtest-gpw-4/TEST_FILES_RESET
index 25daaa64e3..97b750ac19 100644
--- a/tests/QS/regtest-gpw-4/TEST_FILES_RESET
+++ b/tests/QS/regtest-gpw-4/TEST_FILES_RESET
@@ -1058,3 +1058,11 @@ H2O-meta_hydro.inp
 
 # stabilize BFGS with model Hessian 
 H2-geo-1.inp
+# reset numerics
+He3_multi_ddapc.inp
+NO2-EFG-1.inp
+basis_none_1.inp
+basis_none_2.inp
+h2o-otdiag-lsd.inp
+h2o-otdiag.inp
+spin_restraint.inp
diff --git a/tests/QS/regtest-gpw-5/TEST_FILES_RESET b/tests/QS/regtest-gpw-5/TEST_FILES_RESET
index 82d70335c1..47dc7689fd 100644
--- a/tests/QS/regtest-gpw-5/TEST_FILES_RESET
+++ b/tests/QS/regtest-gpw-5/TEST_FILES_RESET
@@ -526,3 +526,9 @@ bug_ai_moments.inp
 si8_broy_kry_r.inp
 # Bug fix for adaptive hills spawning 
 H2O-meta-mindisp2.inp
+# reset numerics
+si8_pulay.inp
+si8_pulay_inverse.inp
+si8_pulay_off.inp
+si8_pulay_reduce.inp
+si8_pulay_restore.inp
diff --git a/tests/QS/regtest-gpw-6/TEST_FILES_RESET b/tests/QS/regtest-gpw-6/TEST_FILES_RESET
index fbcd3542c3..a3920f7baf 100644
--- a/tests/QS/regtest-gpw-6/TEST_FILES_RESET
+++ b/tests/QS/regtest-gpw-6/TEST_FILES_RESET
@@ -475,3 +475,13 @@ c8_broy_gapw_gop.inp
 c8_broy_gop.inp
 # stabilize BFGS with model Hessian 
 c8_broy_gapw_gop.inp
+# reset numerics
+c8_broy_gapw_gop.inp
+c8_broy_gop.inp
+si8_lsd_broy_wc.inp
+si8_lsd_broy_wc_ene.inp
+si8_lsd_broy_wc_list.inp
+si8_lsd_broy_wc_list_rst.inp
+si8_lsd_broy_wc_rst.inp
+si8_noort_broy_wc_direct_ene.inp
+si8_noort_broy_wc_jacobi_ene1.inp
diff --git a/tests/QS/regtest-gpw-7/TEST_FILES_RESET b/tests/QS/regtest-gpw-7/TEST_FILES_RESET
index eb8b34a917..28ec6d170c 100644
--- a/tests/QS/regtest-gpw-7/TEST_FILES_RESET
+++ b/tests/QS/regtest-gpw-7/TEST_FILES_RESET
@@ -1,2 +1,5 @@
 # stabilize BFGS with model Hessian 
 si8_broy_kry_r.inp
+# reset numerics
+si8_broy_kry.inp
+si8_broy_kry_r.inp
diff --git a/tests/QS/regtest-gpw-8/TEST_FILES_RESET b/tests/QS/regtest-gpw-8/TEST_FILES_RESET
index e69de29bb2..221ee59c75 100644
--- a/tests/QS/regtest-gpw-8/TEST_FILES_RESET
+++ b/tests/QS/regtest-gpw-8/TEST_FILES_RESET
@@ -0,0 +1,5 @@
+# reset numerics
+si8_broy_dav_t300.inp
+si8_broy_dav_t300_r.inp
+si8_broy_dav_t5000_r.inp
+si8_broy_wc.inp
diff --git a/tests/QS/regtest-hole-funct/TEST_FILES_RESET b/tests/QS/regtest-hole-funct/TEST_FILES_RESET
index bc1151a8bc..6bd8342207 100644
--- a/tests/QS/regtest-hole-funct/TEST_FILES_RESET
+++ b/tests/QS/regtest-hole-funct/TEST_FILES_RESET
@@ -141,3 +141,7 @@ CH_BeckeRoussel_R_1.0.inp
 CH_LDA_HOLE_T_C_LR_1.0.inp
 CH_PBE_HOLE_T_C_LR_1.0.inp
 CH_GV09_1.0.inp
+# reset numerics
+CH_BeckeRoussel_R_1.0.inp
+CH_GV09_1.0.inp
+CH_LDA_HOLE_T_C_LR_1.0.inp
diff --git a/tests/QS/regtest-hybrid/TEST_FILES_RESET b/tests/QS/regtest-hybrid/TEST_FILES_RESET
index 334f5d52d1..e032e73fab 100644
--- a/tests/QS/regtest-hybrid/TEST_FILES_RESET
+++ b/tests/QS/regtest-hybrid/TEST_FILES_RESET
@@ -449,3 +449,7 @@ Li-hybrid-MCY3.inp
 Ne-hybrid-MCY3.inp
 #
 Ne-hybrid-rcam-b3lyp.inp
+# reset numerics
+Li-hybrid-rcam-b3lyp.inp
+Ne-hybrid-MCY3.inp
+Ne-hybrid-rcam-b3lyp.inp
diff --git a/tests/QS/regtest-kg/TEST_FILES_RESET b/tests/QS/regtest-kg/TEST_FILES_RESET
index 61f661765e..20dd778f73 100644
--- a/tests/QS/regtest-kg/TEST_FILES_RESET
+++ b/tests/QS/regtest-kg/TEST_FILES_RESET
@@ -6,3 +6,6 @@ H2_MD.inp
 H2-libxc.inp
 # faster testcase
 H2-libxc.inp
+# reset numerics
+H2_MD-2.inp
+H2_MD.inp
diff --git a/tests/QS/regtest-mp2/TEST_FILES_RESET b/tests/QS/regtest-mp2/TEST_FILES_RESET
index 7816b2e56b..420e34adb5 100644
--- a/tests/QS/regtest-mp2/TEST_FILES_RESET
+++ b/tests/QS/regtest-mp2/TEST_FILES_RESET
@@ -10,3 +10,5 @@ H2O_DSD-BLYP.inp
 H2O_B2PLYP_D3.inp 
 CH3_GPW.inp 
 CH3_B2PLYP_allelec.inp 
+# reset numerics
+H2O_ADMM_MP2.inp
diff --git a/tests/QS/regtest-nmr-4/TEST_FILES_RESET b/tests/QS/regtest-nmr-4/TEST_FILES_RESET
index b44c41e77f..857bbcfc3f 100644
--- a/tests/QS/regtest-nmr-4/TEST_FILES_RESET
+++ b/tests/QS/regtest-nmr-4/TEST_FILES_RESET
@@ -365,3 +365,5 @@ w2_3-selected-states-2.inp
 ch4-gapw-restart-1.inp
 #  
 o2-gapw-uks-restart-1.inp
+# reset numerics
+c2h2_list-1.inp
diff --git a/tests/QS/regtest-nmr-6/TEST_FILES_RESET b/tests/QS/regtest-nmr-6/TEST_FILES_RESET
index af3341d9c5..39fcc1339f 100644
--- a/tests/QS/regtest-nmr-6/TEST_FILES_RESET
+++ b/tests/QS/regtest-nmr-6/TEST_FILES_RESET
@@ -784,3 +784,5 @@ h2-gapw-1.inp
 ch3m-gapw-1.inp
 #  
 ch3p-gapw-1.inp
+# reset numerics
+no-gapw-1-distributed.inp
diff --git a/tests/QS/regtest-ot/TEST_FILES_RESET b/tests/QS/regtest-ot/TEST_FILES_RESET
index 2add5a6213..5413e22da7 100644
--- a/tests/QS/regtest-ot/TEST_FILES_RESET
+++ b/tests/QS/regtest-ot/TEST_FILES_RESET
@@ -949,3 +949,8 @@ H2O-geo-pdos_comp.inp
 H2O-geo-ot-pdos-lumo-comp.inp
 # stabilize BFGS with model Hessian 
 H2O-geo-pdos_comp_list.inp
+# reset numerics
+He2_ddapc_constraint-2.inp
+He2_ddapc_constraint-3.inp
+He2_none_full_inverse.inp
+sic_ddapc_rt.inp
diff --git a/tests/QS/regtest-plus_u/TEST_FILES_RESET b/tests/QS/regtest-plus_u/TEST_FILES_RESET
index 207d825670..d0748abec9 100644
--- a/tests/QS/regtest-plus_u/TEST_FILES_RESET
+++ b/tests/QS/regtest-plus_u/TEST_FILES_RESET
@@ -527,3 +527,13 @@ H2O-uks-u_ramping.inp
 H2O-rks-u_ramping_reset.inp
 # stabilize BFGS with model Hessian 
 H2O-uks-u_ramping_reset.inp
+# reset numerics
+H2O-rks-otcg-mulliken.inp
+H2O-rks-otcg.inp
+H2O-rks-u_ramping.inp
+H2O-rks-u_ramping_reset.inp
+H2O-uks-otcg-lowdin.inp
+H2O-uks-otcg-mulliken.inp
+H2O-uks-otcg.inp
+H2O-uks-u_ramping.inp
+H2O-uks-u_ramping_reset.inp
diff --git a/tests/QS/regtest-rtp/TEST_FILES_RESET b/tests/QS/regtest-rtp/TEST_FILES_RESET
index 7c85d8fcd6..7d9799845b 100644
--- a/tests/QS/regtest-rtp/TEST_FILES_RESET
+++ b/tests/QS/regtest-rtp/TEST_FILES_RESET
@@ -265,3 +265,5 @@ H2O_excit_emd.inp
 wfn_mix_1.inp
 #
 wfn_mix_1.inp
+# reset numerics
+wfn_mix_1.inp
diff --git a/tests/QS/regtest-spin-spin-1/TEST_FILES_RESET b/tests/QS/regtest-spin-spin-1/TEST_FILES_RESET
index 4af4796b3c..59802124e3 100644
--- a/tests/QS/regtest-spin-spin-1/TEST_FILES_RESET
+++ b/tests/QS/regtest-spin-spin-1/TEST_FILES_RESET
@@ -111,3 +111,5 @@ Al2O3.inp
 ch4-gapw-issc-2.inp
 #  
 ch4-gapw-issc-pso-1.inp
+# reset numerics
+no-gapw-issc-1.inp
diff --git a/tests/SCP/regtest-scp/TEST_FILES_RESET b/tests/SCP/regtest-scp/TEST_FILES_RESET
index e59bc91694..0c906072d3 100644
--- a/tests/SCP/regtest-scp/TEST_FILES_RESET
+++ b/tests/SCP/regtest-scp/TEST_FILES_RESET
@@ -279,3 +279,7 @@ w2-r2.inp
 argon1.inp
 #  
 argon2.inp
+# reset numerics
+w2-r1.inp
+w2-r2.inp
+w2.inp
diff --git a/tests/TAMC/regtest/TEST_FILES_RESET b/tests/TAMC/regtest/TEST_FILES_RESET
index 2f2c2ff082..6d09cf9517 100644
--- a/tests/TAMC/regtest/TEST_FILES_RESET
+++ b/tests/TAMC/regtest/TEST_FILES_RESET
@@ -3,3 +3,5 @@
 #
 #  
 dimer.inp
+# reset numerics
+dimer.inp