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Use file discovery mechanism for regtests

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svn-origin-rev: 15328
This commit is contained in:
Ole Schütt 2015-05-21 06:59:41 +00:00
parent 8d00f99d41
commit 7cd8a92f33
1074 changed files with 2473 additions and 2503 deletions
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14
tests/DFTB/regtest-nonscc/MoS.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/mos
#CPQA INCLUDE ../../../data/DFTB/nonscc/momo
#CPQA INCLUDE ../../../data/DFTB/nonscc/smo
#CPQA INCLUDE ../../../data/DFTB/nonscc/ss
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/mos
#CPQA INCLUDE DFTB/nonscc/momo
#CPQA INCLUDE DFTB/nonscc/smo
#CPQA INCLUDE DFTB/nonscc/ss
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
DISPERSION T
ORTHOGONAL_BASIS F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
SK_FILE Mo Mo momo
SK_FILE Mo S mos
SK_FILE S Mo smo

2
tests/DFTB/regtest-nonscc/MoS_atprop.inp
View file

@ -12,7 +12,7 @@
DISPERSION T
ORTHOGONAL_BASIS F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
SK_FILE Mo Mo momo
SK_FILE Mo S mos
SK_FILE S Mo smo

22
tests/DFTB/regtest-nonscc/ch2o-1.inp
View file

@ -1,12 +1,12 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/oo
#CPQA INCLUDE ../../../data/DFTB/nonscc/oc
#CPQA INCLUDE ../../../data/DFTB/nonscc/oh
#CPQA INCLUDE ../../../data/DFTB/nonscc/co
#CPQA INCLUDE ../../../data/DFTB/nonscc/cc
#CPQA INCLUDE ../../../data/DFTB/nonscc/ch
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/oo
#CPQA INCLUDE DFTB/nonscc/oc
#CPQA INCLUDE DFTB/nonscc/oh
#CPQA INCLUDE DFTB/nonscc/co
#CPQA INCLUDE DFTB/nonscc/cc
#CPQA INCLUDE DFTB/nonscc/ch
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
&QS
@ -16,9 +16,9 @@
DISPERSION F
ORTHOGONAL_BASIS F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
UFF_FORCE_FIELD ../../../data/uff_table
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&END QS

22
tests/DFTB/regtest-nonscc/ch2o-2.inp
View file

@ -1,12 +1,12 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/oo
#CPQA INCLUDE ../../../data/DFTB/nonscc/oc
#CPQA INCLUDE ../../../data/DFTB/nonscc/oh
#CPQA INCLUDE ../../../data/DFTB/nonscc/co
#CPQA INCLUDE ../../../data/DFTB/nonscc/cc
#CPQA INCLUDE ../../../data/DFTB/nonscc/ch
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/oo
#CPQA INCLUDE DFTB/nonscc/oc
#CPQA INCLUDE DFTB/nonscc/oh
#CPQA INCLUDE DFTB/nonscc/co
#CPQA INCLUDE DFTB/nonscc/cc
#CPQA INCLUDE DFTB/nonscc/ch
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
&QS
@ -16,9 +16,9 @@
DISPERSION F
ORTHOGONAL_BASIS F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
UFF_FORCE_FIELD ../../../data/uff_table
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&END QS

20
tests/DFTB/regtest-nonscc/ch2o-3.inp
View file

@ -1,12 +1,12 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/oo
#CPQA INCLUDE ../../../data/DFTB/nonscc/oc
#CPQA INCLUDE ../../../data/DFTB/nonscc/oh
#CPQA INCLUDE ../../../data/DFTB/nonscc/co
#CPQA INCLUDE ../../../data/DFTB/nonscc/cc
#CPQA INCLUDE ../../../data/DFTB/nonscc/ch
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/oo
#CPQA INCLUDE DFTB/nonscc/oc
#CPQA INCLUDE DFTB/nonscc/oh
#CPQA INCLUDE DFTB/nonscc/co
#CPQA INCLUDE DFTB/nonscc/cc
#CPQA INCLUDE DFTB/nonscc/ch
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
&QS
@ -16,7 +16,7 @@
DISPERSION T
ORTHOGONAL_BASIS F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

20
tests/DFTB/regtest-nonscc/ch2o-r.inp
View file

@ -1,13 +1,13 @@
#CPQA DEPENDS ch2o-3.inp
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/oo
#CPQA INCLUDE ../../../data/DFTB/nonscc/oc
#CPQA INCLUDE ../../../data/DFTB/nonscc/oh
#CPQA INCLUDE ../../../data/DFTB/nonscc/co
#CPQA INCLUDE ../../../data/DFTB/nonscc/cc
#CPQA INCLUDE ../../../data/DFTB/nonscc/ch
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/oo
#CPQA INCLUDE DFTB/nonscc/oc
#CPQA INCLUDE DFTB/nonscc/oh
#CPQA INCLUDE DFTB/nonscc/co
#CPQA INCLUDE DFTB/nonscc/cc
#CPQA INCLUDE DFTB/nonscc/ch
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
RESTART_FILE_NAME RESTART-ch2o-3
@ -18,7 +18,7 @@
DISPERSION T
ORTHOGONAL_BASIS F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

2
tests/DFTB/regtest-nonscc/ch2o_atprop.inp
View file

@ -12,7 +12,7 @@
DISPERSION T
ORTHOGONAL_BASIS F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

8
tests/DFTB/regtest-nonscc/co2_1.inp
View file

@ -1,6 +1,6 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
&QS
@ -8,7 +8,7 @@
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
SK_FILE O O oo
SK_FILE C C cc
SK_FILE C O co

8
tests/DFTB/regtest-nonscc/co2_2.inp
View file

@ -1,6 +1,6 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
&QS
@ -8,7 +8,7 @@
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
SK_FILE O O oo
SK_FILE C C cc
SK_FILE C O co

8
tests/DFTB/regtest-nonscc/h2-1.inp
View file

@ -1,6 +1,6 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
&QS
@ -8,7 +8,7 @@
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
SK_FILE H H hh
&END PARAMETER
&END DFTB

8
tests/DFTB/regtest-nonscc/h2-2.inp
View file

@ -1,6 +1,6 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
&QS
@ -8,7 +8,7 @@
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END DFTB

8
tests/DFTB/regtest-nonscc/h2-3.inp
View file

@ -1,6 +1,6 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
&QS
@ -8,7 +8,7 @@
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END DFTB

8
tests/DFTB/regtest-nonscc/h2-4.inp
View file

@ -1,6 +1,6 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
&DFT
&QS
@ -8,7 +8,7 @@
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END DFTB

12
tests/DFTB/regtest-nonscc/h2o-32_1.inp
View file

@ -1,8 +1,8 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/oo
#CPQA INCLUDE ../../../data/DFTB/nonscc/oh
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/oo
#CPQA INCLUDE DFTB/nonscc/oh
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
METHOD Quickstep
&DFT
@ -11,7 +11,7 @@
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END DFTB

12
tests/DFTB/regtest-nonscc/h2o-32_2.inp
View file

@ -1,8 +1,8 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/oo
#CPQA INCLUDE ../../../data/DFTB/nonscc/oh
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/oo
#CPQA INCLUDE DFTB/nonscc/oh
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
METHOD Quickstep
&DFT
@ -11,7 +11,7 @@
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END DFTB

14
tests/DFTB/regtest-nonscc/h2o-32_3.inp
View file

@ -1,8 +1,8 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/oo
#CPQA INCLUDE ../../../data/DFTB/nonscc/oh
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/oo
#CPQA INCLUDE DFTB/nonscc/oh
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
METHOD Quickstep
&DFT
@ -12,9 +12,9 @@
SELF_CONSISTENT F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
UFF_FORCE_FIELD ../../../data/uff_table
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&END QS

14
tests/DFTB/regtest-nonscc/h2o-32_4.inp
View file

@ -1,8 +1,8 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/oo
#CPQA INCLUDE ../../../data/DFTB/nonscc/oh
#CPQA INCLUDE ../../../data/DFTB/nonscc/hh
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/oo
#CPQA INCLUDE DFTB/nonscc/oh
#CPQA INCLUDE DFTB/nonscc/hh
&FORCE_EVAL
METHOD Quickstep
&DFT
@ -12,9 +12,9 @@
SELF_CONSISTENT F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
UFF_FORCE_FIELD ../../../data/uff_table
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&END QS

2
tests/DFTB/regtest-nonscc/h2o-32_atprop.inp
View file

@ -14,7 +14,7 @@
SELF_CONSISTENT F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END DFTB

8
tests/DFTB/regtest-nonscc/n2.inp
View file

@ -1,6 +1,6 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/nn
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/nn
&FORCE_EVAL
&DFT
&QS
@ -9,7 +9,7 @@
SELF_CONSISTENT F
ORTHOGONAL_BASIS F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
SK_FILE N N nn
&END PARAMETER
&END DFTB

8
tests/DFTB/regtest-nonscc/s2.inp
View file

@ -1,6 +1,6 @@
#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE ../../../data/uff_table
#CPQA INCLUDE ../../../data/DFTB/nonscc/ss
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/ss
&FORCE_EVAL
&DFT
&QS
@ -10,7 +10,7 @@
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
SK_FILE S S ss
&END PARAMETER
&END DFTB

6
tests/DFTB/regtest-scc/H+.inp
View file

@ -1,6 +1,6 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
CHARGE +1
@ -11,7 +11,7 @@
DISPERSION F
DO_EWALD T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/c2h2_emd_mix.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
LSD
@ -14,7 +14,7 @@
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-1.inp
View file

@ -1,14 +1,14 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -19,7 +19,7 @@
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END DFTB

22
tests/DFTB/regtest-scc/ch2o-2.inp
View file

@ -1,14 +1,14 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -19,7 +19,7 @@
ORTHOGONAL_BASIS F
DO_EWALD T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-3.inp
View file

@ -1,14 +1,14 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -19,7 +19,7 @@
ORTHOGONAL_BASIS F
DO_EWALD T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-4.inp
View file

@ -1,14 +1,14 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -19,7 +19,7 @@
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-5.inp
View file

@ -1,15 +1,15 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -20,7 +20,7 @@
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-ot1.inp
View file

@ -1,14 +1,14 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -16,7 +16,7 @@
&DFTB
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-ot2.inp
View file

@ -1,14 +1,14 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -16,7 +16,7 @@
&DFTB
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-ot3.inp
View file

@ -1,14 +1,14 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -16,7 +16,7 @@
&DFTB
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-ot4.inp
View file

@ -1,14 +1,14 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -16,7 +16,7 @@
&DFTB
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-ot6.inp
View file

@ -1,14 +1,14 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -16,7 +16,7 @@
&DFTB
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-p.inp
View file

@ -1,14 +1,14 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -19,7 +19,7 @@
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o-r.inp
View file

@ -1,15 +1,15 @@
#CPQA DEPENDS ch2o.inp
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
@ -22,7 +22,7 @@
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

22
tests/DFTB/regtest-scc/ch2o.inp
View file

@ -1,15 +1,15 @@
#CPQA DEPENDS ch2o-5.inp
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
@ -22,7 +22,7 @@
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/co.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl
#CPQA INCLUDE ../../../data/DFTB/scc/co.spl
#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
SK_FILE C C cc.spl
SK_FILE C O co.spl
SK_FILE O C oc.spl

2
tests/DFTB/regtest-scc/fa2_atprop.inp
View file

@ -13,7 +13,7 @@
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

2
tests/DFTB/regtest-scc/fa_atprop.inp
View file

@ -13,7 +13,7 @@
ORTHOGONAL_BASIS F
DO_EWALD F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o-1.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
DO_EWALD T
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o-2.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
DO_EWALD T
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o-3.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
DO_EWALD T
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o-4.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
DO_EWALD T
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o-5.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
SUBCELLS 10.0
@ -14,7 +14,7 @@
DO_EWALD T
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

14
tests/DFTB/regtest-scc/h2o-6.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
@ -17,11 +17,11 @@
DISPERSION T
HB_SR_GAMMA T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
HB_SR_PARAM 4.85
DISPERSION_TYPE D3
DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat
DISPERSION_PARAMETER_FILE dftd3.dat
D3_SCALING 1.0 1.5 1.5
&END PARAMETER
&END DFTB

14
tests/DFTB/regtest-scc/h2o-7.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
SUBCELLS 10.0
@ -16,11 +16,11 @@
DISPERSION T
HB_SR_GAMMA T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
HB_SR_PARAM 4.85
DISPERSION_TYPE D3
DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat
DISPERSION_PARAMETER_FILE dftd3.dat
D3_SCALING 1.0 1.5 1.5
&END PARAMETER
&END DFTB

4
tests/DFTB/regtest-scc/h2o-atprop1.inp
View file

@ -16,13 +16,13 @@
DIAGONAL_DFTB3 F
HB_SR_GAMMA F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
DISPERSION_TYPE D3
DISPERSION_RADIUS 15.
COORDINATION_CUTOFF 1.e-4
D3_SCALING 1.0 1.0 1.5
DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&END DFTB
&END QS

4
tests/DFTB/regtest-scc/h2o-atprop2.inp
View file

@ -16,13 +16,13 @@
DIAGONAL_DFTB3 T
HB_SR_GAMMA T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
DISPERSION_TYPE D3
DISPERSION_RADIUS 15.
COORDINATION_CUTOFF 1.e-4
D3_SCALING 1.0 1.0 1.5
DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&END DFTB
&END QS

2
tests/DFTB/regtest-scc/h2o-atprop3.inp
View file

@ -16,7 +16,7 @@
DIAGONAL_DFTB3 T
HB_SR_GAMMA T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

2
tests/DFTB/regtest-scc/h2o_atprop.inp
View file

@ -13,7 +13,7 @@
DO_EWALD T
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o_disp1.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
DISPERSION_TYPE UFF
UFF_FORCE_FIELD ../uff_table

14
tests/DFTB/regtest-scc/h2o_disp2.inp
View file

@ -1,8 +1,8 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -12,13 +12,13 @@
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
DISPERSION_TYPE D3
DISPERSION_RADIUS 15.
COORDINATION_CUTOFF 1.e-4
D3_SCALING 1.0 1.0 1.5
DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&END DFTB
&END QS

14
tests/DFTB/regtest-scc/h2o_disp3.inp
View file

@ -1,8 +1,8 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -12,13 +12,13 @@
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
DISPERSION_TYPE D3
DISPERSION_RADIUS 15.
COORDINATION_CUTOFF 1.e-4
D3_SCALING 1.0 1.0 1.5
DISPERSION_PARAMETER_FILE ../../../data/dftd3.dat
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&END DFTB
&END QS

12
tests/DFTB/regtest-scc/h2o_emd.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o_hb_corr.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -14,7 +14,7 @@
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o_hb_corr_1.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -15,7 +15,7 @@
DISPERSION T
&PARAMETER
HB_SR_PARAM 4.0
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o_hb_corr_2.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -15,7 +15,7 @@
DISPERSION T
&PARAMETER
HB_SR_PARAM 3.56
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o_md.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

12
tests/DFTB/regtest-scc/h2o_rtp.inp
View file

@ -1,9 +1,9 @@
#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl
#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl
#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl
#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
@ -13,7 +13,7 @@
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

2
tests/DFTB/regtest-scc/test-lsd.inp
View file

@ -6,7 +6,7 @@
&DFTB
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_PATH ../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD ../uff_table
&END PARAMETER

4
tests/MC/regtest/MC_QS.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_SET
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 100
&END MGRID

2
tests/QMMM/DFTB/regtest/epc_1.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END DFTB

2
tests/QMMM/DFTB/regtest/epc_2.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END DFTB

2
tests/QMMM/DFTB/regtest/epc_3.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END DFTB

2
tests/QMMM/DFTB/regtest/epc_4.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END DFTB

2
tests/QMMM/DFTB/regtest/fdeb_1.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END

2
tests/QMMM/DFTB/regtest/fdeb_2.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END

2
tests/QMMM/DFTB/regtest/fdeb_3.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END

2
tests/QMMM/DFTB/regtest/fdeb_4.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END

2
tests/QMMM/DFTB/regtest/fdeb_5.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END

2
tests/QMMM/DFTB/regtest/fdeb_6.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END

2
tests/QMMM/DFTB/regtest/fdeb_7.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END

2
tests/QMMM/DFTB/regtest/wdim_nonscc.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END DFTB

2
tests/QMMM/DFTB/regtest/wdim_scc.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END DFTB

2
tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/nonscc
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END DFTB

2
tests/QMMM/DFTB/regtest/wdimmc_scc.inp
View file

@ -8,7 +8,7 @@
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH ../../../../data/DFTB/scc
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
&END PARAMETER
&END DFTB

4
tests/QS/C.inp
View file

@ -6,8 +6,8 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../../data/BASIS_SET
POTENTIAL_FILE_NAME ../../data/POTENTIAL
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 240
NGRIDS 1

4
tests/QS/benchmark/H2O-1024.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30

4
tests/QS/benchmark/H2O-128.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30

4
tests/QS/benchmark/H2O-2048.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30

4
tests/QS/benchmark/H2O-256.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30

4
tests/QS/benchmark/H2O-32.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30

4
tests/QS/benchmark/H2O-4096.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30

4
tests/QS/benchmark/H2O-512.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30

4
tests/QS/benchmark/H2O-64.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30

4
tests/QS/benchmark/H2O-8192.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30

4
tests/QS/benchmark_DM_LS/H2O-dft-ls.inp
View file

@ -4,8 +4,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&PRINT
&MULLIKEN OFF
&END MULLIKEN

4
tests/QS/benchmark_DM_LS/TiO2.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&PRINT
&MULLIKEN OFF
&END MULLIKEN

4
tests/QS/benchmark_DM_LS/amorph.inp
View file

@ -1,8 +1,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ../../../data/BASIS_MOLOPT
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&PRINT
&MULLIKEN OFF
&END MULLIKEN

8
tests/QS/benchmark_diag/nm211_elpa_bench.inp
View file

@ -1,7 +1,5 @@
@SET DPATH /users/mmi
@SET WRKDIR /scratch/daint/mmi/SL12X12_4L_AR/NM211_VV10_BENCH
@SET INPDIR /scratch/daint/mmi/SL12X12_4L_AR
##@SET DPATH /home/pci/marcella/data
@SET PROJECT nm211_elpa_bench
@SET RESFILE nm211_elpa_first100i
@SET XYZ ${INPDIR}/nm_211.xyz
@ -96,8 +94,8 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
&END
&END
&DFT
BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS 5
@ -154,7 +152,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
&NON_LOCAL
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
&END VDW_POTENTIAL
&END XC

10
tests/QS/benchmark_diag/nm211_pbed3_bench.inp
View file

@ -1,7 +1,5 @@
@SET DPATH /users/mmi
@SET WRKDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014/NM211_PBED3
@SET INPDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014
##@SET DPATH /home/pci/marcella/data
@SET PROJECT nm211_pbed3_el_chd
@SET RESFILE nm211_pbed3_p
@SET XYZ ${INPDIR}/nm211_pbed3_opt.xyz
@ -103,8 +101,8 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
&END
&END
&DFT
BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS ${NG}
@ -161,7 +159,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
&NON_LOCAL
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
@endif
@if ${D3} == 1
@ -170,7 +168,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
TYPE DFTD3
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
PARAMETER_FILE_NAME ${DPATH}/dftd3.dat
PARAMETER_FILE_NAME dftd3.dat
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.

10
tests/QS/benchmark_diag/nm221_pbed3_bench.inp
View file

@ -1,7 +1,5 @@
@SET DPATH /users/mmi
@SET WRKDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014/NM221_PBED3
@SET INPDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014
##@SET DPATH /home/pci/marcella/data
@SET PROJECT nm221_pbed3_el_chd
@SET RESFILE nm221_pbed3_p
@SET XYZ ${INPDIR}/nm221_pbed3_opt.xyz
@ -56,8 +54,8 @@
&END
&END
&DFT
BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS ${NG}
@ -114,7 +112,7 @@
&NON_LOCAL
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
@endif
@if ${D3} == 1
@ -123,7 +121,7 @@
TYPE DFTD3
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
PARAMETER_FILE_NAME ${DPATH}/dftd3.dat
PARAMETER_FILE_NAME dftd3.dat
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.

10
tests/QS/benchmark_diag/nm321_pbed3_bench.inp
View file

@ -1,7 +1,5 @@
@SET DPATH /users/mmi
@SET WRKDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014/NM321_PBED3
@SET INPDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014
##@SET DPATH /home/pci/marcella/data
@SET PROJECT nm321_pbed3_el_chd
@SET RESFILE nm321_pbed3_p
@SET XYZ ${INPDIR}/nm321_pbed3_opt.xyz
@ -57,8 +55,8 @@
&END
&END
&DFT
BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS ${NG}
@ -115,7 +113,7 @@
&NON_LOCAL
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
@endif
@if ${D3} == 1
@ -124,7 +122,7 @@
TYPE DFTD3
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
PARAMETER_FILE_NAME ${DPATH}/dftd3.dat
PARAMETER_FILE_NAME dftd3.dat
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.

10
tests/QS/benchmark_diag/nm_pbed3_bench.inp
View file

@ -1,7 +1,5 @@
@SET DPATH /users/mmi
@SET WRKDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014/NM_PBED3
@SET INPDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014
##@SET DPATH /home/pci/marcella/data
@SET PROJECT nm_pbed3_el_chd
@SET RESFILE nm_pbed3_p
@SET XYZ ${INPDIR}/nm_pbed3_opt.xyz
@ -103,8 +101,8 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
&END
&END
&DFT
BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS ${NG}
@ -161,7 +159,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
&NON_LOCAL
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
@endif
@if ${D3} == 1
@ -170,7 +168,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
TYPE DFTD3
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
PARAMETER_FILE_NAME ${DPATH}/dftd3.dat
PARAMETER_FILE_NAME dftd3.dat
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.

10
tests/QS/benchmark_diag/nm_pbed3_gop.inp
View file

@ -1,7 +1,5 @@
@SET DPATH /users/mmi
@SET WRKDIR /scratch/daint/mmi/SL12X12_4L_AR/NM_PBED3
@SET INPDIR /scratch/daint/mmi/SL12X12_4L_AR
##@SET DPATH /home/pci/marcella/data
@SET PROJECT nm_pbed3_gop
@SET RESFILE nm_pbed3_gop
@SET XYZ ${INPDIR}/nm_pbed3_init.xyz
@ -99,8 +97,8 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
&END
&END
&DFT
BASIS_SET_FILE_NAME ${DPATH}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${DPATH}/GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
NGRIDS ${NG}
@ -157,7 +155,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
&NON_LOCAL
TYPE RVV10
VERBOSE_OUTPUT
KERNEL_FILE_NAME ${DPATH}/rVV10_kernel_table.dat
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
@endif
@if ${D3} == 1
@ -166,7 +164,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288
TYPE DFTD3
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
PARAMETER_FILE_NAME ${DPATH}/dftd3.dat
PARAMETER_FILE_NAME dftd3.dat
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.

4
tests/QS/benchmark_ot_ls/H2O-1024.inp
View file

@ -1,7 +1,7 @@
@SET BASIS_SET DZVP-GTH
@SET PROJECT H2O-1024
@SET BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
@SET POTENTIAL_FILE_NAME ../../../data/POTENTIAL
@SET BASIS_SET_FILE_NAME GTH_BASIS_SETS
@SET POTENTIAL_FILE_NAME POTENTIAL
@SET EPS_SCF 1e-6
@SET EPS_DEFAULT 1e-12

4
tests/QS/benchmark_ot_ls/H2O-256.inp
View file

@ -1,7 +1,7 @@
@SET BASIS_SET DZVP-GTH
@SET PROJECT H2O-256
@SET BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
@SET POTENTIAL_FILE_NAME ../../../data/POTENTIAL
@SET BASIS_SET_FILE_NAME GTH_BASIS_SETS
@SET POTENTIAL_FILE_NAME POTENTIAL
@SET EPS_SCF 1e-6
@SET EPS_DEFAULT 1e-12

4
tests/QS/benchmark_ot_ls/H2O-4096.inp
View file

@ -1,7 +1,7 @@
@SET BASIS_SET DZVP-GTH
@SET PROJECT H2O-4096
@SET BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
@SET POTENTIAL_FILE_NAME ../../../data/POTENTIAL
@SET BASIS_SET_FILE_NAME GTH_BASIS_SETS
@SET POTENTIAL_FILE_NAME POTENTIAL
@SET EPS_SCF 1e-6
@SET EPS_DEFAULT 1e-12

4
tests/QS/benchmark_ot_ls/H2O-65536.inp
View file

@ -1,7 +1,7 @@
@SET BASIS_SET DZVP-GTH
@SET PROJECT H2O-65536
@SET BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
@SET POTENTIAL_FILE_NAME ../../../data/POTENTIAL
@SET BASIS_SET_FILE_NAME GTH_BASIS_SETS
@SET POTENTIAL_FILE_NAME POTENTIAL
@SET EPS_SCF 1e-6
@SET EPS_DEFAULT 1e-12

6
tests/QS/benchmark_rubri/rubredoxin_b3lyp.inp
View file

@ -4,8 +4,8 @@
CHARGE 0
LSD
MULTIPLICITY 6
BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME restart_gga.wfn
&MGRID
CUTOFF 300
@ -60,7 +60,7 @@
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6.0
T_C_G_DATA ../../../data/t_c_g.dat
T_C_G_DATA t_c_g.dat
&END
&MEMORY
MAX_MEMORY 13000

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