split one more dir (regtest-3)

svn-origin-rev: 13111

tests/SE/regtest-3-1/TEST_FILES

@@ -0,0 +1,10 @@
+# runs are executed in the same order as in this file
+# the second field tells which test should be run in order to compare with the last available output
+# e.g. 0 means do not compare anything, running is enough
+#      1 compares the last total energy in the file
+#      for details see cp2k/tools/do_regtest
+H2O-MNDO-2.inp      3
+H-0.inp            11
+H2-0.inp           11
+H2.inp             11
+H2O-MNDO.inp       11

tests/SE/regtest-3-2/TEST_FILES

@@ -0,0 +1,11 @@
+H2_check.inp       11
+O2.inp             11
+H2O-3.inp          11
+N3-rp_colvar.inp   11 1E-13
+Periclase.inp      11
+# dumped KDSO
+H2O-MNDO-KDSOd.inp  3
+LM-KSDO.inp         3
+LM-KSDO-D.inp       3
+# Multipole with NONE MAX_EXPANSION
+SiO2.inp            3

tests/SE/regtest-3-3/TEST_FILES

@@ -0,0 +1,10 @@
+# MD with wavefunction extrapolation methods
+wfn_ex1.inp         3
+wfn_ex2.inp         3
+wfn_ex3.inp         3
+wfn_ex4.inp         3
+# EWALD with LSD
+H2O-4.inp           3
+# NDDO Stress tensor
+LiH.inp            31
+# PERIODIC NDDO

tests/SE/regtest-3-4/TEST_FILES

@@ -0,0 +1,11 @@
+SiO2_lr_quad.inp   11
+#XTL file
+Al2O3.inp          11
+#angvel_tol
+gly_noangvel.inp    2
+#extended cif test
+Co_complex.inp     11 1E-12
+#cv distance from path
+N3_rp_md.inp       11
+N3_dp_md.inp       11
+N3_rp_dp_md.inp    11

tests/SE/regtest-3/TEST_FILES

@@ -1,42 +0,0 @@
-# runs are executed in the same order as in this file
-# the second field tells which test should be run in order to compare with the last available output
-# e.g. 0 means do not compare anything, running is enough
-#      1 compares the last total energy in the file
-#      for details see cp2k/tools/do_regtest
-H2O-MNDO-2.inp      3
-H-0.inp            11
-H2-0.inp           11
-H2.inp             11
-H2O-MNDO.inp       11
-H2_check.inp       11
-O2.inp             11
-H2O-3.inp          11
-N3-rp_colvar.inp   11 1E-13
-Periclase.inp      11
-# dumped KDSO
-H2O-MNDO-KDSOd.inp  3
-LM-KSDO.inp         3
-LM-KSDO-D.inp       3
-# Multipole with NONE MAX_EXPANSION
-SiO2.inp            3
-# MD with wavefunction extrapolation methods
-wfn_ex1.inp         3
-wfn_ex2.inp         3
-wfn_ex3.inp         3
-wfn_ex4.inp         3
-# EWALD with LSD
-H2O-4.inp           3
-# NDDO Stress tensor
-LiH.inp            31
-# PERIODIC NDDO
-SiO2_lr_quad.inp   11
-#XTL file
-Al2O3.inp          11
-#angvel_tol
-gly_noangvel.inp    2
-#extended cif test
-Co_complex.inp     11 1E-12
-#cv distance from path
-N3_rp_md.inp       11
-N3_dp_md.inp       11
-N3_rp_dp_md.inp    11

tests/SE/regtest-3/TEST_FILES_RESET

@@ -1,491 +0,0 @@
-#
-# numerics
-H2O-MNDO-2.inp
-# 
-H2.inp
-H2O-3.inp
-O2.inp
-# index bug fix
-N3-rp_colvar.inp
-# ASPC reset 
-H2O-MNDO.inp
-# ASPC reset 
-O2.inp
-# ASPC reset 
-H2O-3.inp
-# ASPC reset 
-N3-rp_colvar.inp
-# New initial guess ATOMIC 
-H2O-MNDO-2.inp
-# New initial guess ATOMIC 
-O2.inp
-# New initial guess ATOMIC 
-H2O-3.inp
-# numerics
-H2O-MNDO.inp
-O2.inp
-# bug fix
-LM-KSDO-D.inp
-# numerics
-LM-KSDO-D.inp
-# numerics
-Periclase.inp
-# bug fix
-LM-KSDO-D.inp
-# bug fix
-H2O-MNDO.inp
-O2.inp
-# bug fix
-H2O-MNDO.inp
-O2.inp
-# New wfn extrapolation
-H2O-MNDO.inp
-H2O-3.inp
-N3-rp_colvar.inp
-H2O-MNDO-KDSOd.inp
-LM-KSDO.inp
-LM-KSDO-D.inp
-
-# bug fixes
-H-0.inp
-H2O-MNDO.inp
-LiH.inp
-O2.inp
-# bug fix
-LiH.inp
-# bug fix
-LiH.inp
-# 
-SiO2.inp
-SiO2_lr_quad.inp
-#
-Periclase.inp
-#
-SiO2.inp
-#
-SiO2_lr_quad.inp
-#
-Periclase.inp
-#
-SiO2.inp
-#
-SiO2_lr_quad.inp
-# Numerics changes due to different distributions 
-Periclase.inp
-# Numerics changes due to different distributions 
-SiO2.inp
-# Numerics changes due to different distributions 
-SiO2_lr_quad.inp
-# turned on dbcsr_multiply_fm_fm_t
-Periclase.inp
-# turned on dbcsr_multiply_fm_fm_t
-SiO2.inp
-# turned on dbcsr_multiply_fm_fm_t
-SiO2_lr_quad.inp
-# new general distribution
-SiO2.inp
-# new general distribution
-SiO2_lr_quad.inp
-# Numerics change 
-SiO2.inp
-# Numerics change 
-SiO2_lr_quad.inp
-# fm to dbcsr
-Periclase.inp
-# fm to dbcsr
-SiO2.inp
-# fm to dbcsr
-LiH.inp
-# fm to dbcsr
-SiO2_lr_quad.inp
-# fm to dbcsr
-Co_complex.inp
-# numerics
-N3-rp_colvar.inp
-# convert mo_derivs to dbcsr
-Periclase.inp
-# convert mo_derivs to dbcsr
-SiO2.inp
-# convert mo_derivs to dbcsr
-SiO2_lr_quad.inp
-# convert mo_derivs to dbcsr
-Co_complex.inp
-#
-LM-KSDO-D.inp
-#
-Periclase.inp
-#
-SiO2.inp
-#
-SiO2_lr_quad.inp
-#
-Co_complex.inp
-#  
-SiO2.inp
-#  
-SiO2_lr_quad.inp
-#  
-Co_complex.inp
-#  
-LM-KSDO-D.inp
-#  
-N3_rp_md.inp
-# Numerics 
-Periclase.inp
-# Numerics 
-SiO2.inp
-# Numerics 
-SiO2_lr_quad.inp
-# Numerics 
-Co_complex.inp
-# Numerics
-N3_rp_md.inp
-#  
-O2.inp
-#  
-N3-rp_colvar.inp
-#  
-Periclase.inp
-#  
-LM-KSDO.inp
-#  
-LM-KSDO-D.inp
-#  
-SiO2.inp
-#  
-wfn_ex1.inp
-#  
-wfn_ex2.inp
-#  
-wfn_ex3.inp
-#  
-wfn_ex4.inp
-#  
-H2O-4.inp
-#  
-SiO2_lr_quad.inp
-#  
-Al2O3.inp
-#  
-gly_noangvel.inp
-#  
-Co_complex.inp
-#  
-N3_rp_md.inp
-#  
-N3_dp_md.inp
-#  
-N3_rp_dp_md.inp
-#  
-O2.inp
-# position along the path normalized
-N3_rp_md.inp
-N3_rp_dp_md.inp
-N3-rp_colvar.inp
-# numerics
-SiO2_lr_quad.inp
-# Update of atomic weights 
-wfn_ex1.inp
-wfn_ex2.inp
-wfn_ex3.inp
-wfn_ex4.inp
-gly_noangvel.inp
-N3_rp_md.inp
-N3_dp_md.inp
-N3_rp_dp_md.inp
-# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
-Co_complex.inp
-LM-KSDO-D.inp
-N3-rp_colvar.inp
-N3_rp_md.inp
-SiO2.inp
-SiO2_lr_quad.inp
-# Numerics due to DBCSR images. 
-N3-rp_colvar.inp
-# Numerics due to DBCSR images. 
-Periclase.inp
-# Numerics due to DBCSR images. 
-SiO2.inp
-# Numerics due to DBCSR images. 
-H2O-4.inp
-# Numerics due to DBCSR images. 
-SiO2_lr_quad.inp
-# Numerics due to DBCSR images. 
-N3_rp_md.inp
-# Numerics due to DBCSR images. 
-N3_dp_md.inp
-# Numerics due to DBCSR images (extra)
-Co_complex.inp
-# Numerics differences due to different distribution 
-N3-rp_colvar.inp
-# Numerics differences due to different distribution 
-Periclase.inp
-# Numerics differences due to different distribution 
-SiO2.inp
-# Numerics differences due to different distribution 
-H2O-4.inp
-# Numerics differences due to different distribution 
-Co_complex.inp
-# Numerics differences due to different distribution 
-N3_rp_md.inp
-# Numerics differences due to different distribution 
-N3_dp_md.inp
-# Numerics differences due to different distribution 
-N3_rp_dp_md.inp
-#  
-SiO2_lr_quad.inp
-#  
-Al2O3.inp
-# reset numerics, fix upper limits in multiply
-N3-rp_colvar.inp
-# reset numerics, fix upper limits in multiply
-Periclase.inp
-# reset numerics, fix upper limits in multiply
-LM-KSDO-D.inp
-# reset numerics, fix upper limits in multiply
-SiO2.inp
-# reset numerics, fix upper limits in multiply
-H2O-4.inp
-# reset numerics, fix upper limits in multiply
-SiO2_lr_quad.inp
-# reset numerics, fix upper limits in multiply
-Al2O3.inp
-# reset numerics, fix upper limits in multiply
-Co_complex.inp
-# reset numerics, fix upper limits in multiply
-N3_rp_md.inp
-# reset numerics, fix upper limits in multiply
-N3_rp_dp_md.inp
-#
-N3-rp_colvar.inp
-#
-Periclase.inp
-#
-SiO2.inp
-#
-H2O-4.inp
-#
-SiO2_lr_quad.inp
-#
-Co_complex.inp
-#
-N3_dp_md.inp
-#
-Al2O3.inp
-#
-N3_rp_md.inp
-#
-N3_rp_dp_md.inp
-# reset few regs w.r.t. several different compilers
-LiH.inp
-# Numerics 
-SiO2_lr_quad.inp
-# Numerics introduced by major QS refactoring 
-Periclase.inp
-# Numerics introduced by major QS refactoring 
-LM-KSDO-D.inp
-# Numerics introduced by major QS refactoring 
-SiO2.inp
-# Numerics introduced by major QS refactoring 
-wfn_ex2.inp
-# Numerics introduced by major QS refactoring 
-wfn_ex3.inp
-# Numerics introduced by major QS refactoring 
-wfn_ex4.inp
-# Numerics introduced by major QS refactoring 
-H2O-4.inp
-# Numerics introduced by major QS refactoring 
-LiH.inp
-# Numerics introduced by major QS refactoring 
-Al2O3.inp
-# Numerics introduced by major QS refactoring 
-Co_complex.inp
-# Numerics introduced by major QS refactoring 
-N3_rp_md.inp
-# Numerics introduced by major QS refactoring 
-N3_dp_md.inp
-# Numerics introduced by major QS refactoring 
-N3_rp_dp_md.inp
-# reset after merge of qs refactoring branch merge 
-N3-rp_colvar.inp
-# reset after merge of qs refactoring branch merge 
-SiO2_lr_quad.inp
-#  
-LM-KSDO-D.inp
-#  
-Co_complex.inp
-#  
-N3_rp_md.inp
-N3-rp_colvar.inp
-N3_dp_md.inp
-N3_rp_dp_md.inp
-# numerics with refactoring the mopac guess 
-N3-rp_colvar.inp
-# numerics with refactoring the mopac guess 
-Periclase.inp
-# numerics with refactoring the mopac guess 
-SiO2.inp
-# numerics with refactoring the mopac guess 
-H2O-4.inp
-# numerics with refactoring the mopac guess 
-LiH.inp
-# numerics with refactoring the mopac guess 
-SiO2_lr_quad.inp
-# numerics with refactoring the mopac guess 
-Co_complex.inp
-# numerics with refactoring the mopac guess 
-N3_rp_md.inp
-# numerics with refactoring the mopac guess 
-N3_dp_md.inp
-# numerics with refactoring the mopac guess 
-N3_rp_dp_md.inp
-# speedup
-LiH.inp
-# changed mic pair list build 
-SiO2.inp
-# changed mic pair list build 
-H2O-4.inp
-# changed mic pair list build 
-LiH.inp
-# changed mic pair list build 
-SiO2_lr_quad.inp
-# changed mic pair list build 
-Al2O3.inp
-# changed mic pair list build 
-Co_complex.inp
-Periclase.inp
-# Numerics due to new local multiplication. 
-N3-rp_colvar.inp
-# Numerics due to new local multiplication. 
-Periclase.inp
-# Numerics due to new local multiplication. 
-SiO2.inp
-# Numerics due to new local multiplication. 
-H2O-4.inp
-# Numerics due to new local multiplication. 
-SiO2_lr_quad.inp
-# Numerics due to new local multiplication. 
-Co_complex.inp
-# Numerics due to new local multiplication. 
-N3_rp_md.inp
-# Numerics due to new local multiplication. 
-N3_dp_md.inp
-# Numerics due to new local multiplication. 
-N3_rp_dp_md.inp
-# numerics more compilers..
-H2O-32-dftb-ls-2.inp
-N3-4.inp
-extrap-7.inp
-CO_xastpfh.inp
-c8_pmix_gapw_all_xashh.inp
-c8_pmix_gapw_all.inp
-o2-gapw-uks-4.inp
-O2.inp
-si8_pulay_md.inp
-si8_broy_stm.inp
-si8_pulay_off.inp
-si8_broy_kry.inp
-si8_broy_kry_r.inp
-si8_pulay_reduce.inp
-si8_pmix_otdiag.inp
-si8_kerker.inp
-si8_pulay_restore.inp
-si8_pulay_inverse.inp
-si8_pulay.inp
-no-gapw-issc-1.inp
-NO2-EFG-1.inp
-H2O-meta_hydro.inp
-CO_xastpxhh_loclist.inp
-CO_xastpxhh.inp
-CO_xastpxfh.inp
-c8_kerker_gapw.inp
-si8_noort_broy_wc_jacobi_ene1.inp
-c8_broy_gop.inp
-c8_broy_gapw.inp
-c8_broy.inp
-c8_broy_gapw_gop.inp
-acn-conn-1.inp
-Si_tersoff_qmmm.inp
-stp6.inp
-st.inp
-Pt-cis-2xpet3Cl2-si-noc.inp
-stp5.inp
-md.inp
-stp1.inp
-Pt-cis-2xpet3Cl2.inp
-stp2.inp
-Pt-cis-2xpet3Cl2-si.inp
-ice-scp-ewald_gks.inp
-st.inp
-LM-KSDO-D.inp
-wfn_ex3.inp
-LM-KSDO.inp
-Al2O3.inp
-# Atomic energy and stress properties 
-H2O-3.inp
-# Atomic energy and stress properties 
-N3-rp_colvar.inp
-# Atomic energy and stress properties 
-Periclase.inp
-# Atomic energy and stress properties 
-LM-KSDO.inp
-# Atomic energy and stress properties 
-SiO2.inp
-# Atomic energy and stress properties 
-wfn_ex1.inp
-# Atomic energy and stress properties 
-wfn_ex3.inp
-# Atomic energy and stress properties 
-wfn_ex4.inp
-# Atomic energy and stress properties 
-SiO2_lr_quad.inp
-# Atomic energy and stress properties 
-Al2O3.inp
-# Atomic energy and stress properties 
-Co_complex.inp
-# Atomic energy and stress properties 
-N3_rp_md.inp
-# Atomic energy and stress properties 
-N3_dp_md.inp
-# Atomic energy and stress properties 
-H2O-4.inp
-# improved BFGS and CELL_OPT, new defaults
-N3-rp_colvar.inp
-# improved BFGS and CELL_OPT, new defaults
-LM-KSDO.inp
-# improved BFGS and CELL_OPT, new defaults
-LM-KSDO-D.inp
-#
-wfn_ex2.inp
-# stabilize BFGS with model Hessian 
-N3-rp_colvar.inp
-# stabilize BFGS with model Hessian 
-LM-KSDO.inp
-# stabilize BFGS with model Hessian 
-LM-KSDO-D.inp
-# more numerics
-Co_complex.inp
-H2O-4.inp
-N3_dp_md.inp
-N3_rp_dp_md.inp
-N3_rp_md.inp
-SiO2.inp
-SiO2_lr_quad.inp
-# BFGS fix atoms parallel bug fix + tiny improvement 
-N3-rp_colvar.inp
-# BFGS fix atoms parallel bug fix + tiny improvement 
-LM-KSDO.inp
-# BFGS fix atoms parallel bug fix + tiny improvement 
-LM-KSDO-D.inp
-#  
-SiO2_lr_quad.inp
-#  
-Co_complex.inp
-#  
-SiO2_lr_quad.inp
-#improvement of bfgs and curvy steps
-N3-rp_colvar.inp
-#improvement of bfgs and curvy steps
-LM-KSDO.inp
-#improvement of bfgs and curvy steps
-LM-KSDO-D.inp

tests/TEST_DIRS

@@ -9,7 +9,10 @@ Fist/regtest-1-4
 QS/regtest-gpw-2-1
 QS/regtest-gpw-2-2
 QS/regtest-gpw-2-3
-SE/regtest-3
+SE/regtest-3-1
+SE/regtest-3-2
+SE/regtest-3-3
+SE/regtest-3-4
 Fist/regtest-7-1
 QS/regtest-double-hybrid
 QS/regtest-gpw-6-2