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Called the induce real-space term before the kspace term

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Trung Nguyen
2022-07-29 13:01:57 -05:00
parent 93784f35e3
commit a6066bab4d
1 changed files with 4 additions and 4 deletions
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8
src/AMOEBA/amoeba_induce.cpp
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@ -576,14 +576,14 @@ void PairAmoeba::ufield0c(double **field, double **fieldp)
}
}
// get the reciprocal space part of the mutual field
if (polar_kspace_flag) umutual1(field,fieldp);
// get the real space portion of the mutual field
if (polar_rspace_flag) umutual2b(field,fieldp);
// get the reciprocal space part of the mutual field
if (polar_kspace_flag) umutual1(field,fieldp);
// add the self-energy portion of the mutual field
term = (4.0/3.0) * aewald*aewald*aewald / MY_PIS;