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make fix phonon use of FFTs compatible

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This commit is contained in:
Steve Plimpton
2020-12-15 12:36:02 -07:00
parent 4c09549bbd
commit fcf39b613a
1 changed files with 4 additions and 2 deletions
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6
src/USER-PHONON/fix_phonon.cpp
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@ -46,6 +46,8 @@ using namespace FixConst;
#define INVOKED_VECTOR 2
#define MAXLINE 512
enum{FORWARD=-1,BACKWARD=1};
static const char cite_fix_phonon[] =
"fix phonon command:\n\n"
"@Article{Kong11,\n"
@ -381,7 +383,7 @@ void FixPhonon::end_of_step()
fft_data[m++] = static_cast<FFT_SCALAR>(0.);
}
fft->compute(fft_data, fft_data, -1);
fft->compute(fft_data,fft_data,FORWARD);
m = 0;
for (idq = 0; idq < mynq; ++idq){
@ -650,7 +652,7 @@ void FixPhonon::postprocess( )
fft_data[m++] = static_cast<FFT_SCALAR>(0.);
}
fft->compute(fft_data,fft_data,-1);
fft->compute(fft_data,fft_data,FORWARD);
m = 0;
for (idq = 0; idq < mynq; ++idq){