From 2854ff21c43593e44923d9d109e8ec8ddcb4698a Mon Sep 17 00:00:00 2001 From: Teodoro Laino Date: Tue, 26 Oct 2010 15:59:59 +0000 Subject: [PATCH] similar story for DKH: no code .. no input files around .. svn-origin-rev: 10436 --- tests/QS/regtest-dkh/TEST_FILES | 17 ------ tests/QS/regtest-dkh/TEST_FILES_RESET | 10 --- .../QS/regtest-dkh/dkh_np_o2_pERFC_tATOM.inp | 60 ------------------ .../QS/regtest-dkh/dkh_np_o2_pERFC_tFULL.inp | 61 ------------------- .../QS/regtest-dkh/dkh_np_o2_pFULL_tATOM.inp | 61 ------------------- .../QS/regtest-dkh/dkh_np_o2_pFULL_tFULL.inp | 61 ------------------- .../QS/regtest-dkh/dkh_np_o3_pERFC_tATOM.inp | 61 ------------------- .../QS/regtest-dkh/dkh_np_o3_pERFC_tFULL.inp | 61 ------------------- .../QS/regtest-dkh/dkh_np_o3_pFULL_tATOM.inp | 61 ------------------- .../QS/regtest-dkh/dkh_np_o3_pFULL_tFULL.inp | 61 ------------------- tests/QS/regtest-dkh/dkh_p_o2_pERFC_tATOM.inp | 56 ----------------- tests/QS/regtest-dkh/dkh_p_o2_pERFC_tFULL.inp | 56 ----------------- tests/QS/regtest-dkh/dkh_p_o2_pFULL_tATOM.inp | 56 ----------------- tests/QS/regtest-dkh/dkh_p_o2_pFULL_tFULL.inp | 56 ----------------- tests/QS/regtest-dkh/dkh_p_o3_pERFC_tATOM.inp | 56 ----------------- tests/QS/regtest-dkh/dkh_p_o3_pERFC_tFULL.inp | 56 ----------------- tests/QS/regtest-dkh/dkh_p_o3_pFULL_tATOM.inp | 56 ----------------- tests/QS/regtest-dkh/dkh_p_o3_pFULL_tFULL.inp | 56 ----------------- tests/QS/regtest-dkh/tidy | 18 ------ tests/TEST_DIRS | 1 - 20 files changed, 981 deletions(-) delete mode 100644 tests/QS/regtest-dkh/TEST_FILES delete mode 100644 tests/QS/regtest-dkh/TEST_FILES_RESET delete mode 100644 tests/QS/regtest-dkh/dkh_np_o2_pERFC_tATOM.inp delete mode 100644 tests/QS/regtest-dkh/dkh_np_o2_pERFC_tFULL.inp delete mode 100644 tests/QS/regtest-dkh/dkh_np_o2_pFULL_tATOM.inp delete mode 100644 tests/QS/regtest-dkh/dkh_np_o2_pFULL_tFULL.inp delete mode 100644 tests/QS/regtest-dkh/dkh_np_o3_pERFC_tATOM.inp delete mode 100644 tests/QS/regtest-dkh/dkh_np_o3_pERFC_tFULL.inp delete mode 100644 tests/QS/regtest-dkh/dkh_np_o3_pFULL_tATOM.inp delete mode 100644 tests/QS/regtest-dkh/dkh_np_o3_pFULL_tFULL.inp delete mode 100644 tests/QS/regtest-dkh/dkh_p_o2_pERFC_tATOM.inp delete mode 100644 tests/QS/regtest-dkh/dkh_p_o2_pERFC_tFULL.inp delete mode 100644 tests/QS/regtest-dkh/dkh_p_o2_pFULL_tATOM.inp delete mode 100644 tests/QS/regtest-dkh/dkh_p_o2_pFULL_tFULL.inp delete mode 100644 tests/QS/regtest-dkh/dkh_p_o3_pERFC_tATOM.inp delete mode 100644 tests/QS/regtest-dkh/dkh_p_o3_pERFC_tFULL.inp delete mode 100644 tests/QS/regtest-dkh/dkh_p_o3_pFULL_tATOM.inp delete mode 100644 tests/QS/regtest-dkh/dkh_p_o3_pFULL_tFULL.inp delete mode 100755 tests/QS/regtest-dkh/tidy diff --git a/tests/QS/regtest-dkh/TEST_FILES b/tests/QS/regtest-dkh/TEST_FILES deleted file mode 100644 index a32a20e4d4..0000000000 --- a/tests/QS/regtest-dkh/TEST_FILES +++ /dev/null @@ -1,17 +0,0 @@ -# Tests disabled (25.10.2010) -#dkh_np_o2_pERFC_tATOM.inp 1 -#dkh_np_o2_pERFC_tFULL.inp 1 -#dkh_np_o2_pFULL_tATOM.inp 1 -#dkh_np_o2_pFULL_tFULL.inp 1 -#dkh_np_o3_pERFC_tATOM.inp 1 -#dkh_np_o3_pERFC_tFULL.inp 1 -#dkh_np_o3_pFULL_tATOM.inp 1 -#dkh_np_o3_pFULL_tFULL.inp 1 -#dkh_p_o2_pERFC_tATOM.inp 1 -#dkh_p_o2_pERFC_tFULL.inp 1 -#dkh_p_o2_pFULL_tATOM.inp 1 -#dkh_p_o2_pFULL_tFULL.inp 1 -#dkh_p_o3_pERFC_tATOM.inp 1 -#dkh_p_o3_pERFC_tFULL.inp 1 -#dkh_p_o3_pFULL_tATOM.inp 1 -#dkh_p_o3_pFULL_tFULL.inp 1 diff --git a/tests/QS/regtest-dkh/TEST_FILES_RESET b/tests/QS/regtest-dkh/TEST_FILES_RESET deleted file mode 100644 index d7b3569027..0000000000 --- a/tests/QS/regtest-dkh/TEST_FILES_RESET +++ /dev/null @@ -1,10 +0,0 @@ -# fm to dbcsr -dkh_p_o2_pFULL_tATOM.inp -# fm to dbcsr -dkh_p_o3_pFULL_tATOM.inp -# atomic code: unrestricted calculations -dkh_p_o2_pFULL_tATOM.inp -# atomic code: unrestricted calculations -dkh_p_o3_pFULL_tATOM.inp -dkh_p_o2_pERFC_tATOM.inp -dkh_p_o3_pERFC_tATOM.inp diff --git a/tests/QS/regtest-dkh/dkh_np_o2_pERFC_tATOM.inp b/tests/QS/regtest-dkh/dkh_np_o2_pERFC_tATOM.inp deleted file mode 100644 index ef35b97f92..0000000000 --- a/tests/QS/regtest-dkh/dkh_np_o2_pERFC_tATOM.inp +++ /dev/null @@ -1,60 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - POTENTIAL ERFC - TRANSFORMATION ATOM - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_np_o2_pERFC_tFULL.inp b/tests/QS/regtest-dkh/dkh_np_o2_pERFC_tFULL.inp deleted file mode 100644 index 6aa7801e50..0000000000 --- a/tests/QS/regtest-dkh/dkh_np_o2_pERFC_tFULL.inp +++ /dev/null @@ -1,61 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - POTENTIAL ERFC - TRANSFORMATION FULL - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_np_o2_pFULL_tATOM.inp b/tests/QS/regtest-dkh/dkh_np_o2_pFULL_tATOM.inp deleted file mode 100644 index a440ec360d..0000000000 --- a/tests/QS/regtest-dkh/dkh_np_o2_pFULL_tATOM.inp +++ /dev/null @@ -1,61 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - POTENTIAL FULL - TRANSFORMATION ATOM - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_np_o2_pFULL_tFULL.inp b/tests/QS/regtest-dkh/dkh_np_o2_pFULL_tFULL.inp deleted file mode 100644 index 5f09f47c9c..0000000000 --- a/tests/QS/regtest-dkh/dkh_np_o2_pFULL_tFULL.inp +++ /dev/null @@ -1,61 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - POTENTIAL FULL - TRANSFORMATION FULL - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_np_o3_pERFC_tATOM.inp b/tests/QS/regtest-dkh/dkh_np_o3_pERFC_tATOM.inp deleted file mode 100644 index b293529654..0000000000 --- a/tests/QS/regtest-dkh/dkh_np_o3_pERFC_tATOM.inp +++ /dev/null @@ -1,61 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON - &RELATIVISTIC - METHOD DKH - DKH_ORDER 3 - POTENTIAL ERFC - TRANSFORMATION ATOM - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_np_o3_pERFC_tFULL.inp b/tests/QS/regtest-dkh/dkh_np_o3_pERFC_tFULL.inp deleted file mode 100644 index 98eef79764..0000000000 --- a/tests/QS/regtest-dkh/dkh_np_o3_pERFC_tFULL.inp +++ /dev/null @@ -1,61 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON - &RELATIVISTIC - METHOD DKH - DKH_ORDER 3 - POTENTIAL ERFC - TRANSFORMATION FULL - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_np_o3_pFULL_tATOM.inp b/tests/QS/regtest-dkh/dkh_np_o3_pFULL_tATOM.inp deleted file mode 100644 index bd3629a7c0..0000000000 --- a/tests/QS/regtest-dkh/dkh_np_o3_pFULL_tATOM.inp +++ /dev/null @@ -1,61 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON - &RELATIVISTIC - METHOD DKH - DKH_ORDER 3 - POTENTIAL FULL - TRANSFORMATION ATOM - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_np_o3_pFULL_tFULL.inp b/tests/QS/regtest-dkh/dkh_np_o3_pFULL_tFULL.inp deleted file mode 100644 index ab5cb2136c..0000000000 --- a/tests/QS/regtest-dkh/dkh_np_o3_pFULL_tFULL.inp +++ /dev/null @@ -1,61 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &POISSON - POISSON_SOLVER MT - PERIODIC NONE - &END POISSON - &RELATIVISTIC - METHOD DKH - DKH_ORDER 3 - POTENTIAL FULL - TRANSFORMATION FULL - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - PERIODIC NONE - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_p_o2_pERFC_tATOM.inp b/tests/QS/regtest-dkh/dkh_p_o2_pERFC_tATOM.inp deleted file mode 100644 index 15cd209576..0000000000 --- a/tests/QS/regtest-dkh/dkh_p_o2_pERFC_tATOM.inp +++ /dev/null @@ -1,56 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - POTENTIAL ERFC - TRANSFORMATION ATOM - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_p_o2_pERFC_tFULL.inp b/tests/QS/regtest-dkh/dkh_p_o2_pERFC_tFULL.inp deleted file mode 100644 index e22c1f2b20..0000000000 --- a/tests/QS/regtest-dkh/dkh_p_o2_pERFC_tFULL.inp +++ /dev/null @@ -1,56 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - POTENTIAL ERFC - TRANSFORMATION FULL - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_p_o2_pFULL_tATOM.inp b/tests/QS/regtest-dkh/dkh_p_o2_pFULL_tATOM.inp deleted file mode 100644 index 4c7cda39f7..0000000000 --- a/tests/QS/regtest-dkh/dkh_p_o2_pFULL_tATOM.inp +++ /dev/null @@ -1,56 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - POTENTIAL FULL - TRANSFORMATION ATOM - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_p_o2_pFULL_tFULL.inp b/tests/QS/regtest-dkh/dkh_p_o2_pFULL_tFULL.inp deleted file mode 100644 index b35100cbb0..0000000000 --- a/tests/QS/regtest-dkh/dkh_p_o2_pFULL_tFULL.inp +++ /dev/null @@ -1,56 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &RELATIVISTIC - METHOD DKH - DKH_ORDER 2 - POTENTIAL FULL - TRANSFORMATION FULL - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_p_o3_pERFC_tATOM.inp b/tests/QS/regtest-dkh/dkh_p_o3_pERFC_tATOM.inp deleted file mode 100644 index 6718f9512e..0000000000 --- a/tests/QS/regtest-dkh/dkh_p_o3_pERFC_tATOM.inp +++ /dev/null @@ -1,56 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &RELATIVISTIC - METHOD DKH - DKH_ORDER 3 - POTENTIAL ERFC - TRANSFORMATION ATOM - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_p_o3_pERFC_tFULL.inp b/tests/QS/regtest-dkh/dkh_p_o3_pERFC_tFULL.inp deleted file mode 100644 index b158c1d142..0000000000 --- a/tests/QS/regtest-dkh/dkh_p_o3_pERFC_tFULL.inp +++ /dev/null @@ -1,56 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &RELATIVISTIC - METHOD DKH - DKH_ORDER 3 - POTENTIAL ERFC - TRANSFORMATION FULL - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_p_o3_pFULL_tATOM.inp b/tests/QS/regtest-dkh/dkh_p_o3_pFULL_tATOM.inp deleted file mode 100644 index 7712d67698..0000000000 --- a/tests/QS/regtest-dkh/dkh_p_o3_pFULL_tATOM.inp +++ /dev/null @@ -1,56 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &RELATIVISTIC - METHOD DKH - DKH_ORDER 3 - POTENTIAL FULL - TRANSFORMATION ATOM - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/dkh_p_o3_pFULL_tFULL.inp b/tests/QS/regtest-dkh/dkh_p_o3_pFULL_tFULL.inp deleted file mode 100644 index bd41642ac9..0000000000 --- a/tests/QS/regtest-dkh/dkh_p_o3_pFULL_tFULL.inp +++ /dev/null @@ -1,56 +0,0 @@ -&FORCE_EVAL - METHOD QUICKSTEP - &DFT - BASIS_SET_FILE_NAME ../ALL_BASIS_SETS - POTENTIAL_FILE_NAME ../POTENTIAL - - &MGRID - CUTOFF 100 - NGRIDS 1 - REL_CUTOFF 40 - &END MGRID - &QS - METHOD GAPW - &END QS - &SCF - MAX_SCF 1 - EPS_DIIS 0.4 - EPS_SCF 1.0E-6 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.1 - &END - SCF_GUESS ATOMIC - &END SCF - &XC - DENSITY_CUTOFF 1.0e-11 - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &RELATIVISTIC - METHOD DKH - DKH_ORDER 3 - POTENTIAL FULL - TRANSFORMATION FULL - &END RELATIVISTIC - &END DFT - &SUBSYS - &TOPOLOGY - &END TOPOLOGY - &CELL - ABC 4.0 4.0 4.0 - &END CELL - &COORD - CL 0.000000000 -0.000000000 -1.024053796 - CL 0.000000000 -0.000000000 1.024053796 - &END COORD - &KIND CL - BASIS_SET DZVP-ALL - POTENTIAL ALL - &END KIND - &END SUBSYS -&END FORCE_EVAL -&GLOBAL - RUN_TYPE WFN_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL diff --git a/tests/QS/regtest-dkh/tidy b/tests/QS/regtest-dkh/tidy deleted file mode 100755 index 8e44cbdbc5..0000000000 --- a/tests/QS/regtest-dkh/tidy +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/tcsh -# Script to clean files after execution of a test -echo "This script will clean the directory" $PWD "from scratch files.." -echo -foreach file (`cvs update -A -P|grep '? '|awk '{print $2}'`) - if ( ${file:e} == 'inp' ) then - echo "This files could be a new input file you don't want to be deleted.. Do you really want it deleted?" - if ( $1 == "-int" ) then - echo "You requested to run the cleaning script interactively! Forget about complains!" - rm -f $file - else - rm -i $file - endif - else - rm -f $file - endif -end -rm -f *.bak diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 98b79f899f..9d59fc4062 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -48,7 +48,6 @@ Fist/regtest-pol QS/regtest-stress DFTB/regtest-scc QMMM/QS/regtest-gapw -QS/regtest-dkh QS/regtest-all-electron QS/regtest-gapw-2 SE/regtest