Complete code refactoring for EEM. Implement EEM charge matrix construction. (f9dedbf2) · Commits · SParTA / PuReMD · GitLab

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f9dedbf2

Commit f9dedbf2 authored 8 years ago by Kurt A. O'Hearn

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Complete code refactoring for EEM. Implement EEM charge matrix construction.

parent a27584a5

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sPuReMD/Makefile.am 2 additions, 2 deletions

sPuReMD/Makefile.am
sPuReMD/src/charges.c 261 additions, 95 deletions

sPuReMD/src/charges.c
sPuReMD/src/charges.h 3 additions, 3 deletions

sPuReMD/src/charges.h
sPuReMD/src/control.c 6 additions, 0 deletions

sPuReMD/src/control.c
sPuReMD/src/forces.c 76 additions, 6 deletions

sPuReMD/src/forces.c
sPuReMD/src/init_md.c 160 additions, 70 deletions

sPuReMD/src/init_md.c
sPuReMD/src/integrate.c 3 additions, 3 deletions

sPuReMD/src/integrate.c
sPuReMD/src/lin_alg.c 16 additions, 16 deletions

sPuReMD/src/lin_alg.c
sPuReMD/src/mytypes.h 18 additions, 10 deletions

sPuReMD/src/mytypes.h
sPuReMD/src/print_utils.c 24 additions, 25 deletions

sPuReMD/src/print_utils.c
sPuReMD/src/testmd.c 1 addition, 1 deletion

sPuReMD/src/testmd.c

with 570 additions and 231 deletions

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