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Make use of ENERGY_ and VIRIAL_ constants

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This commit is contained in:
Richard Berger
2020-11-16 15:33:15 -05:00
parent 746655ed2e
commit 251dcdf8a2
21 changed files with 108 additions and 106 deletions
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8
src/kspace.cpp
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@ -232,12 +232,12 @@ void KSpace::ev_setup(int eflag, int vflag, int alloc)
evflag = 1;
eflag_either = eflag;
eflag_global = eflag % 2;
eflag_atom = eflag / 2;
eflag_global = eflag & ENERGY_GLOBAL;
eflag_atom = eflag & ENERGY_ATOM;
vflag_either = vflag;
vflag_global = vflag % 4;
vflag_atom = vflag / 4;
vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR);
vflag_atom = vflag / 4; // TODO
if (eflag_atom || vflag_atom) evflag_atom = 1;
else evflag_atom = 0;