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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12661 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-10-30 15:07:14 +00:00
parent 5ee4b73524
commit 88d6e13898
2 changed files with 13 additions and 10 deletions
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20
src/USER-PHONON/fix_phonon.cpp
View File

@ -760,7 +760,9 @@ void FixPhonon::postprocess( )
for (int iz = 0; iz < nz; ++iz){
double qz = double(iz)/double(nz);
fprintf(flog,"%lg %lg %lg", qx, qy, qz);
for (idim = 0; idim < fft_dim2; ++idim) fprintf(flog, " %lg %lg", real(Phi_all[idq][idim]), imag(Phi_all[idq][idim]));
for (idim = 0; idim < fft_dim2; ++idim)
fprintf(flog, " %lg %lg", std::real(Phi_all[idq][idim]),
std::imag(Phi_all[idq][idim]));
fprintf(flog, "\n");
++idq;
}
@ -870,12 +872,12 @@ void FixPhonon::EnforceASR()
double sum = 0.;
for (int kp = 0; kp < nucell; ++kp){
int idx = (k*sysdim+a)*fft_dim + kp*sysdim + b;
sum += real(Phi_all[0][idx]);
sum += std::real(Phi_all[0][idx]);
}
sum /= double(nucell);
for (int kp = 0; kp < nucell; ++kp){
int idx = (k*sysdim+a)*fft_dim + kp*sysdim + b;
real(Phi_all[0][idx]) -= sum;
Phi_all[0][idx] -= sum;
}
}
}
@ -888,8 +890,9 @@ void FixPhonon::EnforceASR()
for (int b = 0; b < sysdim; ++b){
int idx = (k*sysdim+a)*fft_dim + kp*sysdim + b;
int jdx = (kp*sysdim+b)*fft_dim + k*sysdim + a;
csum = (real(Phi_all[0][idx])+real(Phi_all[0][jdx]))*0.5;
real(Phi_all[0][idx]) = real(Phi_all[0][jdx]) = csum;
csum = (std::real(Phi_all[0][idx])+std::real(Phi_all[0][jdx]))*0.5;
Phi_all[0][idx] = std::complex<double>(csum, std::imag(Phi_all[0][idx]));
Phi_all[0][jdx] = std::complex<double>(csum, std::imag(Phi_all[0][jdx]));
}
}
}
@ -901,14 +904,15 @@ void FixPhonon::EnforceASR()
double sum = 0.;
for (int kp = 0; kp < nucell; ++kp){
int idx = (k*sysdim+a)*fft_dim + kp*sysdim + b;
sum += real(Phi_all[0][idx]);
sum += std::real(Phi_all[0][idx]);
}
sum /= double(nucell-k);
for (int kp = k; kp < nucell; ++kp){
int idx = (k*sysdim+a)*fft_dim + kp*sysdim + b;
int jdx = (kp*sysdim+b)*fft_dim + k*sysdim + a;
real(Phi_all[0][idx]) -= sum;
real(Phi_all[0][jdx]) = real(Phi_all[0][idx]);
Phi_all[0][idx] -= sum;
Phi_all[0][jdx] = std::complex<double>(std::real(Phi_all[0][idx]),
std::imag(Phi_all[0][jdx]));
}
}
}

3
src/USER-REAXC/reaxc_init_md.cpp
View File

@ -55,8 +55,7 @@ int Init_System( reax_system *system, control_params *control, char *msg )
if( control->hbond_cut > 0 )
for( i = 0; i < system->n; ++i ) {
atom = &(system->my_atoms[i]);
if (atom->type < 0) continue;
if( system->reax_param.sbp[ atom->type ].p_hbond == 1 )
if (system->reax_param.sbp[ atom->type ].p_hbond == 1 && atom->type >= 0)
atom->Hindex = system->numH++;
else atom->Hindex = -1;
}