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Changed tests for qm/mm... teo.

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svn-origin-rev: 2840
This commit is contained in:
Teodoro Laino 2004-09-15 15:13:52 +00:00
parent 3dae65d24d
commit bd377f92e9
6 changed files with 59 additions and 48 deletions
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4
tests/QS/H2O-qmmm-gauss.inp
View file

@ -29,8 +29,8 @@ O 1
ECOUPL GAUSS
ABC_QM 10.0 10.0 10.0
RADIUS
O 0.7
H 0.4
O 0.78
H 0.44
END
&END

4
tests/QS/H2O-qmmm.inp
View file

@ -29,8 +29,8 @@ O 1
ECOUPL GRID
ABC_QM 10.0 10.0 10.0
RADIUS
O 0.7
H 0.4
O 0.78
H 0.44
END
&END

46
tests/QS/MM_POTENTIAL
View file

@ -1,26 +1,24 @@
RADIUS 0.4
9 0.0 40.0 0.000154822 0.00000583
0.042900 28.207600
0.059925 12.536800
0.097770 6.764430
0.164850 3.820480
0.271290 2.206900
0.400125 1.305140
0.378660 0.800863
-0.111045 0.360243
-0.000855 0.144453
0.019320
&MM_FIT_POT
RADIUS 0.44 Angstrom
7
0.230734 1.45439 Bohr
0.270339 1.09485 Bohr
0.0758554 4.90671 Bohr
0.190667 0.883485 Bohr
0.17373 1.96564 Bohr
0.127689 2.65816 Bohr
0.0951041 3.59164 Bohr
&END
RADIUS 0.7
9 0.0 40.0 0.000025679 0.000000837
0.037680 31.363700
0.047265 14.524800
0.068355 8.397200
0.104775 5.134920
0.157800 3.208470
0.210225 2.042830
0.179970 1.336950
-0.066045 0.646759
-0.001635 0.358516
0.017580
&MM_FIT_POT
RADIUS 0.78 Angstrom
7
0.0659236 1.52746 Bohr
0.112021 1.74891 Bohr
0.0648734 4.29703 Bohr
0.0797339 3.37316 Bohr
0.0978985 2.66634 Bohr
0.113883 2.13022 Bohr
0.056382 5.56571 Bohr
&END

11
tests/QS/regtest/H2O-qmmm-gauss.inp
View file

@ -23,10 +23,10 @@ H 2
O 1
1
ECOUPL GAUSS
ABC_QM 5.0 5.0 5.0
ABC_QM 10.0 10.0 10.0
RADIUS
O 0.7
H 0.4
O 0.78
H 0.44
END
&END
@ -70,6 +70,9 @@ H 0.942809 0.000000 -0.333333 H2O
O -1.617979 -0.948062 -2.341650 H2O
H -2.529195 -1.296822 -2.122437 H2O
H -1.534288 -0.833088 -3.331486 H2O
O -1.447990 2.117783 1.555094 H2O
H -1.501128 2.645178 2.403050 H2O
H -2.090603 1.352766 1.597519 H2O
&END
&IO
@ -82,7 +85,7 @@ H -1.534288 -0.833088 -3.331486 H2O
&END
&QS
CUTOFF 100
CUTOFF 200
COMMENSURATE
&END

8
tests/QS/regtest/H2O-qmmm.inp
View file

@ -23,10 +23,10 @@ H 2
O 1
1
ECOUPL GRID
ABC_QM 5.0 5.0 5.0
ABC_QM 10.0 10.0 10.0
RADIUS
O 0.7
H 0.4
O 0.78
H 0.44
END
&END
@ -85,7 +85,7 @@ H -2.090603 1.352766 1.597519 H2O
&END
&QS
CUTOFF 100
CUTOFF 200
COMMENSURATE
&END

34
tests/QS/regtest/MM_POTENTIAL
View file

@ -1,14 +1,24 @@
RADIUS 0.4
3 0.0 40.0 0.000154822 0.00000583
0.042900 28.207600
0.059925 12.536800
0.097770 6.764430
0.019320
&MM_FIT_POT
RADIUS 0.44 Angstrom
7
0.230734 1.45439 Bohr
0.270339 1.09485 Bohr
0.0758554 4.90671 Bohr
0.190667 0.883485 Bohr
0.17373 1.96564 Bohr
0.127689 2.65816 Bohr
0.0951041 3.59164 Bohr
&END
RADIUS 0.7
3 0.0 40.0 0.000025679 0.000000837
0.037680 31.363700
0.047265 14.524800
0.068355 8.397200
0.017580
&MM_FIT_POT
RADIUS 0.78 Angstrom
7
0.0659236 1.52746 Bohr
0.112021 1.74891 Bohr
0.0648734 4.29703 Bohr
0.0797339 3.37316 Bohr
0.0978985 2.66634 Bohr
0.113883 2.13022 Bohr
0.056382 5.56571 Bohr
&END