sPuReMD: expand domain-based QEq matrix cut-off and add control file...
sPuReMD: expand domain-based QEq matrix cut-off and add control file parameter. Update control file.
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- environ/param.gpu.water 1 addition, 0 deletionsenviron/param.gpu.water
- sPuReMD/src/QEq.c 29 additions, 17 deletionssPuReMD/src/QEq.c
- sPuReMD/src/control.c 12 additions, 2 deletionssPuReMD/src/control.c
- sPuReMD/src/forces.c 41 additions, 9 deletionssPuReMD/src/forces.c
- sPuReMD/src/mytypes.h 2 additions, 0 deletionssPuReMD/src/mytypes.h
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