diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES b/tests/QS/regtest-gpw-6-2/TEST_FILES new file mode 100644 index 0000000000..b31f59bf53 --- /dev/null +++ b/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 diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES_RESET b/tests/QS/regtest-gpw-6-2/TEST_FILES_RESET new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/QS/regtest-gpw-6/si8_lsd_broy_stm.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_lsd_broy_stm.inp rename to tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp diff --git a/tests/QS/regtest-gpw-6/si8_lsd_broy_wc.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_lsd_broy_wc.inp rename to tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp diff --git a/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_ene.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_lsd_broy_wc_ene.inp rename to tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp diff --git a/tests/QS/regtest-gpw-6/si8_noort_broy_wc_direct_ene.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_noort_broy_wc_direct_ene.inp rename to tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp diff --git a/tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_all.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_all.inp rename to tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp diff --git a/tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_ene1.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_ene1.inp rename to tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp diff --git a/tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_ene2.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_noort_broy_wc_jacobi_ene2.inp rename to tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES b/tests/QS/regtest-gpw-6-3/TEST_FILES new file mode 100644 index 0000000000..30ff3ff083 --- /dev/null +++ b/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 diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES_RESET b/tests/QS/regtest-gpw-6-3/TEST_FILES_RESET new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/QS/regtest-gpw-6/c8_kerker.inp b/tests/QS/regtest-gpw-6-3/c8_kerker.inp similarity index 100% rename from tests/QS/regtest-gpw-6/c8_kerker.inp rename to tests/QS/regtest-gpw-6-3/c8_kerker.inp diff --git a/tests/QS/regtest-gpw-6/c8_pmix.inp b/tests/QS/regtest-gpw-6-3/c8_pmix.inp similarity index 100% rename from tests/QS/regtest-gpw-6/c8_pmix.inp rename to tests/QS/regtest-gpw-6-3/c8_pmix.inp diff --git a/tests/QS/regtest-gpw-6/c8_pmix_gapw.inp b/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp similarity index 100% rename from tests/QS/regtest-gpw-6/c8_pmix_gapw.inp rename to tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp diff --git a/tests/QS/regtest-gpw-6/si8_lsd_broy_fm0.2.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_lsd_broy_fm0.2.inp rename to tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp diff --git a/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_list.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_lsd_broy_wc_list.inp rename to tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp diff --git a/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_list_rst.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_lsd_broy_wc_list_rst.inp rename to tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp diff --git a/tests/QS/regtest-gpw-6/si8_lsd_broy_wc_rst.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp similarity index 100% rename from tests/QS/regtest-gpw-6/si8_lsd_broy_wc_rst.inp rename to tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp diff --git a/tests/QS/regtest-gpw-6/Ne_nlcc_md.inp b/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp similarity index 100% rename from tests/QS/regtest-gpw-6/Ne_nlcc_md.inp rename to tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES b/tests/QS/regtest-gpw-6-4/TEST_FILES new file mode 100644 index 0000000000..72df8b9339 --- /dev/null +++ b/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 diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES_RESET b/tests/QS/regtest-gpw-6-4/TEST_FILES_RESET new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/QS/regtest-gpw-6/c8_broy.inp b/tests/QS/regtest-gpw-6-4/c8_broy.inp similarity index 100% rename from tests/QS/regtest-gpw-6/c8_broy.inp rename to tests/QS/regtest-gpw-6-4/c8_broy.inp diff --git a/tests/QS/regtest-gpw-6/c8_broy_gapw.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp similarity index 100% rename from tests/QS/regtest-gpw-6/c8_broy_gapw.inp rename to tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp diff --git a/tests/QS/regtest-gpw-6/c8_broy_gapw_gop.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp similarity index 100% rename from tests/QS/regtest-gpw-6/c8_broy_gapw_gop.inp rename to tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp diff --git a/tests/QS/regtest-gpw-6/c8_broy_gop.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp similarity index 100% rename from tests/QS/regtest-gpw-6/c8_broy_gop.inp rename to tests/QS/regtest-gpw-6-4/c8_broy_gop.inp diff --git a/tests/QS/regtest-gpw-6/c8_kerker_gapw.inp b/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp similarity index 100% rename from tests/QS/regtest-gpw-6/c8_kerker_gapw.inp rename to tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp diff --git a/tests/QS/regtest-gpw-6/TEST_FILES b/tests/QS/regtest-gpw-6/TEST_FILES deleted file mode 100644 index b86426a75a..0000000000 --- a/tests/QS/regtest-gpw-6/TEST_FILES +++ /dev/null @@ -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 diff --git a/tests/QS/regtest-gpw-6/TEST_FILES_RESET b/tests/QS/regtest-gpw-6/TEST_FILES_RESET deleted file mode 100644 index 32af1a5cd0..0000000000 --- a/tests/QS/regtest-gpw-6/TEST_FILES_RESET +++ /dev/null @@ -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 diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 89a89b2bed..496e8acfab 100644 --- a/tests/TEST_DIRS +++ b/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