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reformat pair_coeff section

This commit is contained in:
Axel Kohlmeyer 2020-08-06 15:49:31 -04:00
parent e93e49a777
commit ad9483343c
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GPG Key ID: D9B44E93BF0C375A
2 changed files with 32 additions and 32 deletions
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32
unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml
View File

@ -14,22 +14,22 @@ post_commands: ! |
kspace_modify compute no
input_file: in.fourmol
pair_style: born/coul/long/cs 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n"
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! |
cut_coul 0
natoms: 29

32
unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
View File

@ -14,22 +14,22 @@ post_commands: ! |
kspace_modify compute no
input_file: in.fourmol
pair_style: born/coul/long/cs 8.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n"
pair_coeff: ! |
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
extract: ! |
cut_coul 0
natoms: 29