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similar story for DKH: no code .. no input files around ..

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svn-origin-rev: 10436
This commit is contained in:
Teodoro Laino 2010-10-26 15:59:59 +00:00
parent 5e087a84a3
commit 2854ff21c4
20 changed files with 0 additions and 981 deletions
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17
tests/QS/regtest-dkh/TEST_FILES
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@ -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

10
tests/QS/regtest-dkh/TEST_FILES_RESET
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@ -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

60
tests/QS/regtest-dkh/dkh_np_o2_pERFC_tATOM.inp
View file

@ -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

61
tests/QS/regtest-dkh/dkh_np_o2_pERFC_tFULL.inp
View file

@ -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

61
tests/QS/regtest-dkh/dkh_np_o2_pFULL_tATOM.inp
View file

@ -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

61
tests/QS/regtest-dkh/dkh_np_o2_pFULL_tFULL.inp
View file

@ -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

61
tests/QS/regtest-dkh/dkh_np_o3_pERFC_tATOM.inp
View file

@ -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

61
tests/QS/regtest-dkh/dkh_np_o3_pERFC_tFULL.inp
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@ -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

61
tests/QS/regtest-dkh/dkh_np_o3_pFULL_tATOM.inp
View file

@ -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

61
tests/QS/regtest-dkh/dkh_np_o3_pFULL_tFULL.inp
View file

@ -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

56
tests/QS/regtest-dkh/dkh_p_o2_pERFC_tATOM.inp
View file

@ -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

56
tests/QS/regtest-dkh/dkh_p_o2_pERFC_tFULL.inp
View file

@ -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

56
tests/QS/regtest-dkh/dkh_p_o2_pFULL_tATOM.inp
View file

@ -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

56
tests/QS/regtest-dkh/dkh_p_o2_pFULL_tFULL.inp
View file

@ -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

56
tests/QS/regtest-dkh/dkh_p_o3_pERFC_tATOM.inp
View file

@ -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

56
tests/QS/regtest-dkh/dkh_p_o3_pERFC_tFULL.inp
View file

@ -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

56
tests/QS/regtest-dkh/dkh_p_o3_pFULL_tATOM.inp
View file

@ -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

56
tests/QS/regtest-dkh/dkh_p_o3_pFULL_tFULL.inp
View file

@ -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

18
tests/QS/regtest-dkh/tidy
View file

@ -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

1
tests/TEST_DIRS
View file

@ -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