Complete EEM implementation. Fix EEM charge matrix entries. Other general refactoring. (eddce04a) · Commits · SParTA / PuReMD · GitLab

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eddce04a

Commit eddce04a authored 8 years ago by Kurt A. O'Hearn

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Complete EEM implementation. Fix EEM charge matrix entries. Other general refactoring.

parent f9dedbf2

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Changes 7

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environ/param.gpu.water 2 additions, 1 deletion

environ/param.gpu.water
sPuReMD/src/allocate.c 1 addition, 1 deletion

sPuReMD/src/allocate.c
sPuReMD/src/charges.c 26 additions, 7 deletions

sPuReMD/src/charges.c
sPuReMD/src/forces.c 41 additions, 33 deletions

sPuReMD/src/forces.c
sPuReMD/src/geo_tools.c 3 additions, 3 deletions

sPuReMD/src/geo_tools.c
sPuReMD/src/init_md.c 6 additions, 4 deletions

sPuReMD/src/init_md.c
sPuReMD/src/lin_alg.c 34 additions, 31 deletions

sPuReMD/src/lin_alg.c

with 113 additions and 80 deletions

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