split one more dir (regtest-gpw-6)

svn-origin-rev: 13110

tests/QS/regtest-gpw-6-2/TEST_FILES

@@ -0,0 +1,8 @@
+si8_noort_broy_wc_jacobi_all.inp    23
+si8_noort_broy_wc_jacobi_ene2.inp   23
+si8_noort_broy_wc_jacobi_ene1.inp   23 1E-11
+si8_noort_broy_wc_direct_ene.inp    23 1E-9
+#
+si8_lsd_broy_stm.inp         1
+si8_lsd_broy_wc_ene.inp      23 1E-10
+si8_lsd_broy_wc.inp          23 1E-9

tests/QS/regtest-gpw-6-3/TEST_FILES

@@ -0,0 +1,8 @@
+si8_lsd_broy_wc_rst.inp      23 1E-11
+si8_lsd_broy_wc_list.inp     23 1E-10
+si8_lsd_broy_wc_list_rst.inp 23 1E-10
+si8_lsd_broy_fm0.2.inp       48
+#
+c8_kerker.inp       1
+c8_pmix.inp         1
+c8_pmix_gapw.inp    1

tests/QS/regtest-gpw-6-4/TEST_FILES

@@ -0,0 +1,8 @@
+c8_kerker_gapw.inp  1
+#
+c8_broy.inp          1
+c8_broy_gop.inp      1 1E-9
+c8_broy_gapw.inp     1
+c8_broy_gapw_gop.inp 1 1E-6
+# NLCC corrected pseudos with forces
+Ne_nlcc_md.inp 1

tests/QS/regtest-gpw-6/TEST_FILES

@@ -1,31 +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
-#
-#mixing procedures nr. 2
-si8_noort_broy_wc_jacobi_all.inp    23
-si8_noort_broy_wc_jacobi_ene2.inp   23
-si8_noort_broy_wc_jacobi_ene1.inp   23 1E-11
-si8_noort_broy_wc_direct_ene.inp    23 1E-9
-#
-si8_lsd_broy_stm.inp         1
-si8_lsd_broy_wc_ene.inp      23 1E-10
-si8_lsd_broy_wc.inp          23 1E-9
-si8_lsd_broy_wc_rst.inp      23 1E-11
-si8_lsd_broy_wc_list.inp     23 1E-10
-si8_lsd_broy_wc_list_rst.inp 23 1E-10
-si8_lsd_broy_fm0.2.inp       48
-#
-c8_kerker.inp       1
-c8_pmix.inp         1
-c8_pmix_gapw.inp    1
-c8_kerker_gapw.inp  1
-#
-c8_broy.inp          1
-c8_broy_gop.inp      1 1E-9
-c8_broy_gapw.inp     1
-c8_broy_gapw_gop.inp 1 1E-6
-# NLCC corrected pseudos with forces
-Ne_nlcc_md.inp 1

tests/QS/regtest-gpw-6/TEST_FILES_RESET

@@ -1,514 +0,0 @@
-#
-# resetting
-si8_pmix.inp
-si8_kerker.inp
-si8_pulay.inp
-si8_broy.inp
-# speedup changes for core_ppl 
-si8_pulay.inp
-#
-si8_pulay_md.inp
-si8_pulay_reduce.inp
-# bug fix: syncronize g- and r-space density
-si8_broy.inp
-si8_kerker.inp
-si8_pmix.inp
-si8_pulay.inp
-si8_pulay_inverse.inp
-si8_pulay_md.inp
-si8_pulay_off.inp
-si8_pulay_reduce.inp
-si8_pulay_restore.inp
-si8_pulay_skip.inp
-#
-si8_kerker.inp
-si8_pmix.inp
-si8_pulay.inp
-si8_broy.inp
-si8_pulay_md.inp
-si8_pulay_skip.inp
-si8_pulay_reduce.inp
-si8_pulay_restore.inp
-si8_pulay_inverse.inp
-si8_pulay_off.inp
-si8_pmix_otdiag.inp
-si8_broy_kry.inp
-si8_broy_kry_r.inp
-
-# FFTW3 now plans to use SSE by default 
-si8_pulay_off.inp
-#
-si8_pmix_otdiag.inp
-#
-si8_pmix_otdiag.inp
-# Numerics changes due to different distributions 
-si8_broy_kry.inp
-#
-si8_pmix_otdiag.inp
-#
-si8_pulay.inp 
-si8_pulay_md.inp
-si8_pulay_skip.inp
-si8_pulay_reduce.inp
-si8_pulay_restore.inp
-si8_pulay_inverse.inp
-si8_pulay_off.inp
-si8_pmix_otdiag.inp
-si8_broy_kry.inp
-si8_broy_kry_r.inp
-#
-si8_broy_wc.inp
-si8_broy_wc_crazy.inp
-si8_pulay_off.inp
-si8_pmix_otdiag.inp
-# turned on dbcsr_multiply_fm_fm_t
-si8_pulay_off.inp
-# turned on dbcsr_multiply_fm_fm_t
-si8_broy_kry.inp
-# turned on dbcsr_multiply_fm_fm_t
-si8_broy_kry_r.inp
-# turned on dbcsr_multiply_fm_fm_t
-si8_broy_wc.inp
-# turned on dbcsr_multiply_fm_fm_t
-si8_broy_wc_crazy.inp
-# turned on dbcsr_multiply_fm_fm_t
-si8_broy_wc_crazy_ene.inp
-# turned on dbcsr_multiply_fm_fm_t
-si8_noort_broy_wc_direct_ene.inp
-# more to reset from last commit
-si8_pulay.inp
-si8_pulay_inverse.inp
-si8_pulay_reduce.inp
-# more to reset
-si8_noort_broy_wc_jacobi_ene1.inp
-si8_pulay_restore.inp
-# new general distribution
-si8_pulay.inp
-# new general distribution
-si8_pulay_reduce.inp
-# new general distribution
-si8_pulay_restore.inp
-# new general distribution
-si8_pulay_inverse.inp
-# new general distribution
-si8_pulay_off.inp
-# new general distribution
-si8_broy_kry.inp
-# new general distribution
-si8_broy_kry_r.inp
-# new general distribution
-si8_broy_wc.inp
-# new general distribution
-si8_broy_wc_crazy.inp
-# new general distribution
-si8_broy_wc_crazy_ene.inp
-# new general distribution
-si8_noort_broy_wc_jacobi_ene1.inp
-# new general distribution
-si8_noort_broy_wc_direct_ene.inp
-# Numerics change 
-si8_broy_kry.inp
-# Numerics change 
-si8_broy_kry_r.inp
-# Numerics change 
-si8_broy_wc.inp
-# Numerics change 
-si8_broy_wc_crazy.inp
-# Numerics change 
-si8_noort_broy_wc_direct_ene.inp
-# Different machines, different results
-si8_pulay_inverse.inp
-# Different machines, different results
-si8_pulay_off.inp
-# Different machines, different results
-si8_noort_broy_wc_jacobi_ene1.inp
-# nag pdbg numerics
-si8_pulay_inverse.inp
-si8_pulay_off.inp
-si8_broy_kry.inp
-si8_broy_kry_r.inp
-# adding hills energy to the total energy
-H2O-meta-mindisp.inp
-#MO were not necessarely eigenstates before localization
-si8_broy_wc.inp
-si8_broy_wc_crazy
-si8_broy_wc_crazy_ene.inp
-si8_noort_broy_wc_jacobi_all.inp
-si8_noort_broy_wc_jacobi_ene2.inp
-si8_noort_broy_wc_jacobi_ene1.inp
-si8_noort_broy_wc_direct_ene.inp
-#small change
-si8_broy_wc_crazy.inp 
-# fm to dbcsr
-si8_pulay.inp
-# fm to dbcsr
-si8_pulay_reduce.inp
-# fm to dbcsr
-si8_pulay_restore.inp
-# fm to dbcsr
-si8_pulay_off.inp
-# fm to dbcsr
-si8_broy_kry.inp
-# fm to dbcsr
-si8_broy_kry_r.inp
-# fm to dbcsr
-si8_broy_wc.inp
-# fm to dbcsr
-si8_noort_broy_wc_direct_ene.inp
-#
-si8_noort_broy_wc_jacobi_all.inp
-si8_noort_broy_wc_jacobi_ene2.inp
-si8_noort_broy_wc_jacobi_ene1.inp
-si8_noort_broy_wc_direct_ene.inp
-si8_broy_wc.inp
-si8_broy_wc_crazy.inp
-si8_broy_kry_r.inp
-si8_broy_kry.inp
-# changes in kerker factor
-si8_kerker.inp 
-si8_pulay.inp  
-si8_broy.inp  
-si8_pulay_md.inp  
-si8_pulay_skip.inp
-si8_pulay_reduce.inp  
-si8_pulay_restore.inp 
-si8_pulay_inverse.inp 
-si8_pulay_off.inp  
-si8_broy_kry.inp  
-si8_broy_kry_r.inp 
-si8_broy_lsd.inp  
-si8_broy_stm.inp  
-si8_broy_wc.inp 
-si8_broy_wc_crazy.inp 
-si8_broy_wc_crazy_ene.inp 
-si8_noort_broy_wc_jacobi_all.inp
-si8_noort_broy_wc_jacobi_ene2.inp
-si8_noort_broy_wc_jacobi_ene1.inp
-si8_noort_broy_wc_direct_ene.inp
-si8_lsd_broy_stm.inp  
-si8_lsd_broy_wc_ene.inp 
-si8_lsd_broy_wc.inp 
-si8_lsd_broy_wc_rst.inp
-si8_lsd_broy_wc_list.inp
-si8_lsd_broy_wc_list_rst.inp
-#  
-si8_pulay.inp
-#  
-si8_pulay_reduce.inp
-#  
-si8_broy_kry.inp
-#  
-si8_broy_kry_r.inp
-#  
-si8_broy_wc.inp
-#  
-si8_broy_wc_crazy.inp
-#  
-si8_noort_broy_wc_jacobi_ene1.inp
-#  
-si8_noort_broy_wc_direct_ene.inp
-#  
-si8_lsd_broy_wc_ene.inp
-#  
-si8_lsd_broy_wc.inp
-#  
-si8_lsd_broy_wc_rst.inp
-#  
-si8_lsd_broy_wc_list.inp
-#  
-si8_lsd_broy_wc_list_rst.inp
-#  
-c8_broy.inp
-#  
-c8_broy_gapw_gop.inp
-# numerics
-c8_broy_gop.inp
-si8_broy_wc_crazy_ene.inp
-si8_noort_broy_wc_jacobi_all.inp
-si8_pulay_inverse.inp
-# Numerics 
-si8_pulay.inp
-# Numerics 
-si8_pulay_reduce.inp
-# Numerics 
-si8_pulay_restore.inp
-# Numerics 
-si8_pmix_otdiag.inp
-#numerics
-si8_pulay_reduce.inp
-si8_broy_kry.inp
-si8_broy_kry_r.inp
-si8_broy_wc.inp
-si8_broy_wc_crazy_ene.inp
-si8_noort_broy_wc_jacobi_ene1.inp
-si8_noort_broy_wc_direct_ene.inp
-si8_noort_broy_wc_direct_ene.inp
-si8_lsd_broy_wc.inp
-si8_lsd_broy_wc_rst.inp
-si8_lsd_broy_wc_list.inp
-si8_lsd_broy_wc_list_rst.inp
-si8_lsd_broy_wc_ene.inp
-c8_broy_gop.inp
-si8_pmix_otdiag.inp
-si8_pulay.inp
-si8_pulay_off.inp
-#  
-si8_pmix_otdiag.inp
-#  
-md-01.inp
-#  
-bug_ai_moments.inp
-# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
-c8_broy_gapw_gop.inp
-c8_broy_gop.inp
-si8_lsd_broy_wc_ene.inp
-si8_lsd_broy_wc.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_all.inp
-si8_noort_broy_wc_jacobi_ene1.inp
-# Numerics due to DBCSR images. 
-si8_noort_broy_wc_direct_ene.inp
-# Numerics due to DBCSR images. 
-si8_lsd_broy_wc_ene.inp
-# Numerics due to DBCSR images. 
-si8_lsd_broy_wc.inp
-# Numerics due to DBCSR images. 
-si8_lsd_broy_wc_rst.inp
-# Numerics due to DBCSR images. 
-si8_lsd_broy_wc_list.inp
-# Numerics due to DBCSR images. 
-si8_lsd_broy_wc_list_rst.inp
-# Numerics differences due to different distribution 
-si8_noort_broy_wc_jacobi_ene1.inp
-# Numerics differences due to different distribution 
-si8_noort_broy_wc_direct_ene.inp
-# Numerics differences due to different distribution 
-si8_lsd_broy_wc_ene.inp
-# Numerics differences due to different distribution 
-si8_lsd_broy_wc.inp
-# Numerics differences due to different distribution 
-si8_lsd_broy_wc_rst.inp
-# Numerics differences due to different distribution 
-si8_lsd_broy_wc_list.inp
-# Numerics differences due to different distribution 
-si8_lsd_broy_wc_list_rst.inp
-# Numerics differences due to different distribution 
-c8_broy_gapw_gop.inp
-#  
-c8_broy_gop.inp
-# reset few regs w.r.t. several different compilers
-si8_noort_broy_wc_jacobi_all.inp
-# Numerics introduced by major QS refactoring 
-si8_noort_broy_wc_jacobi_all.inp
-# Numerics introduced by major QS refactoring 
-si8_noort_broy_wc_jacobi_ene1.inp
-# Numerics introduced by major QS refactoring 
-si8_noort_broy_wc_direct_ene.inp
-# Numerics introduced by major QS refactoring 
-si8_lsd_broy_wc_ene.inp
-# Numerics introduced by major QS refactoring 
-si8_lsd_broy_wc.inp
-# Numerics introduced by major QS refactoring 
-si8_lsd_broy_wc_rst.inp
-# Numerics introduced by major QS refactoring 
-si8_lsd_broy_wc_list.inp
-# Numerics introduced by major QS refactoring 
-si8_lsd_broy_wc_list_rst.inp
-# Numerics introduced by major QS refactoring 
-c8_broy_gop.inp
-# Numerics introduced by major QS refactoring 
-c8_broy_gapw_gop.inp
-# DBCSR Numerics 
-si8_noort_broy_wc_direct_ene.inp
-# DBCSR Numerics 
-si8_lsd_broy_wc_ene.inp
-# DBCSR Numerics 
-si8_lsd_broy_wc.inp
-# DBCSR Numerics 
-si8_lsd_broy_wc_rst.inp
-# DBCSR Numerics 
-si8_lsd_broy_wc_list.inp
-# DBCSR Numerics 
-si8_lsd_broy_wc_list_rst.inp
-# DBCSR Numerics 
-c8_broy_gapw_gop.inp
-si8_noort_broy_wc_jacobi_all.inp
-si8_noort_broy_wc_jacobi_ene1.inp
-c8_broy_gop.inp
-# numerical
-C_fermi.inp
-si8_broy_stm.inp
-si8_pulay_reduce.inp
-si8_pulay_restore.inp
-si8_pulay_inverse.inp
-si8_pulay.inp
-CH3-BP-CAUCHY_SUBSPACE.inp
-CH4-BP-CAUCHY_SUBSPACE.inp
-CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp
-CH3-BP-MO_NO_DIAG.inp
-c8_kerker_gapw.inp
-c8_broy.inp
-# numerics for g95 sopt
-si8_pulay_off.inp
-c8_kerker.inp
-# Numerics due to new local multiplication. 
-si8_noort_broy_wc_direct_ene.inp
-# Numerics due to new local multiplication. 
-si8_lsd_broy_wc_ene.inp
-# Numerics due to new local multiplication. 
-si8_lsd_broy_wc.inp
-# Numerics due to new local multiplication. 
-si8_lsd_broy_wc_rst.inp
-# Numerics due to new local multiplication. 
-si8_lsd_broy_wc_list.inp
-# Numerics due to new local multiplication. 
-si8_lsd_broy_wc_list_rst.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
-#
-si8_lsd_broy_fm0.2.inp
-#
-si8_lsd_broy_wc_ene.inp
-si8_lsd_broy_wc.inp
-si8_lsd_broy_wc_rst.inp
-si8_lsd_broy_wc_list.inp
-si8_lsd_broy_wc_list_rst.inp
-si8_lsd_broy_fm0.2.inp
-
-# extended GTH pseudopotentials 
-si8_noort_broy_wc_jacobi_ene1.inp
-# extended GTH pseudopotentials 
-si8_noort_broy_wc_direct_ene.inp
-# extended GTH pseudopotentials 
-si8_lsd_broy_wc_ene.inp
-# extended GTH pseudopotentials 
-si8_lsd_broy_wc.inp
-# extended GTH pseudopotentials 
-si8_lsd_broy_wc_rst.inp
-# extended GTH pseudopotentials 
-si8_lsd_broy_wc_list.inp
-# extended GTH pseudopotentials 
-si8_lsd_broy_wc_list_rst.inp
-si8_noort_broy_wc_jacobi_all.inp
-c8_broy_gapw_gop.inp.out
-# extended GTH pseudopotentials 
-c8_broy_gapw_gop.inp
-#  
-si8_noort_broy_wc_jacobi_all.inp
-#  
-si8_noort_broy_wc_jacobi_ene2.inp
-#  
-si8_noort_broy_wc_jacobi_ene1.inp
-#  
-si8_noort_broy_wc_direct_ene.inp
-#  
-si8_lsd_broy_stm.inp
-#  
-si8_lsd_broy_wc_ene.inp
-#  
-si8_lsd_broy_wc.inp
-#  
-si8_lsd_broy_wc_rst.inp
-#  
-si8_lsd_broy_wc_list.inp
-#  
-si8_lsd_broy_wc_list_rst.inp
-#  
-si8_lsd_broy_fm0.2.inp
-#  
-Ne_nlcc_md.inp
-# improved BFGS and CELL_OPT, new defaults
-c8_broy_gop.inp
-# improved BFGS and CELL_OPT, new defaults
-c8_broy_gapw_gop.inp
-# stabilize BFGS with model Hessian 
-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
-# more numerics
-si8_lsd_broy_stm.inp
-# BFGS fix atoms parallel bug fix + tiny improvement 
-c8_broy_gop.inp
-# numerics due to a change in prefactor
-Ne_nlcc_md.inp
-#  
-si8_noort_broy_wc_jacobi_ene1.inp
-#  
-si8_noort_broy_wc_direct_ene.inp
-#  
-si8_lsd_broy_wc_ene.inp
-#  
-si8_lsd_broy_wc.inp
-#  
-si8_lsd_broy_wc_rst.inp
-#  
-si8_lsd_broy_wc_list.inp
-#  
-si8_lsd_broy_wc_list_rst.inp
-#  
-c8_broy_gop.inp
-#  
-c8_broy_gapw_gop.inp
-#improvement of bfgs and curvy steps
-c8_broy_gop.inp
-c8_broy_gapw_gop.inp

tests/TEST_DIRS

@@ -12,7 +12,9 @@ QS/regtest-gpw-2-3
 SE/regtest-3
 Fist/regtest-7-1
 QS/regtest-double-hybrid
-QS/regtest-gpw-6
+QS/regtest-gpw-6-2
+QS/regtest-gpw-6-3
+QS/regtest-gpw-6-4
 QS/regtest-hybrid-1
 QS/regtest-hybrid-2
 QS/regtest-hybrid-3