/dports/science/lammps/lammps-stable_29Sep2021/tools/phonon/ |
H A D | dynmat.cpp | 101 fftdim = sysdim * nucell; in DynMat() 107 if (sysdim < 1||sysdim > 3||nx < 1||ny < 1||nz < 1||nucell < 1){ in DynMat() 172 double inv_mass = M_inv_sqrt[idim/sysdim] * M_inv_sqrt[jdim/sysdim]; in DynMat() 388 int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; in EnforceASR() 393 int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; in EnforceASR() 405 int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; in EnforceASR() 406 int jdx = (kp*sysdim+b)*fftdim+k*sysdim+a; in EnforceASR() 414 for (int a = 0; a < sysdim; ++a) in EnforceASR() 419 int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; in EnforceASR() 424 int idx = (k*sysdim+a)*fftdim+kp*sysdim+b; in EnforceASR() [all …]
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H A D | green.cpp | 42 natom = ntm; sysdim = sdim; nit = niter; epson = eps; in Green() 52 ndim = natom * sysdim; in Green() 99 int ipos = iatom*sysdim; in Lanczos() 102 for (int idim = 0; idim < sysdim; ++idim){ in Lanczos() 150 alpha_inf = new double [sysdim]; in Recursion() 151 beta_inf = new double [sysdim]; in Recursion() 152 xmin = new double [sysdim]; in Recursion() 153 xmax = new double [sysdim]; in Recursion() 156 for (int idim = 0; idim < sysdim; ++idim){ in Recursion() 179 for (int idim = 0; idim < sysdim; ++idim){ in Recursion() [all …]
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H A D | phonon.cpp | 28 sysdim = dynmat->sysdim; in Phonon() 234 const double one3 = 1./double(sysdim); in writeLDOS() 246 for (int idim = 0; idim < sysdim; ++idim){ in writeLDOS() 459 q[0],q[1],q[2], sysdim, dynmat->nucell); in vecanyq() 464 int ipos = j * sysdim; in vecanyq() 700 for (int idim = 0; idim < sysdim; ++idim){ in local_therm() 709 for (int idim = 0; idim < sysdim; ++idim){ in local_therm() 721 for (int idim = 0; idim < sysdim; ++idim){ in local_therm() 727 for (int idim = 0; idim < sysdim; ++idim){ in local_therm() 978 int ipos = locals[ilocal]*sysdim; in ldos_egv() [all …]
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H A D | phonopy.cpp | 15 sysdim = dm->sysdim; in Phonopy() 124 double m = sqrt(mass[idim/sysdim] * mass[jdim/sysdim]); in get_my_FC() 208 for (int idim = iu * sysdim; idim < (iu+1)*sysdim; ++idim){ in phonopy() 209 for (int jdim = ju * sysdim; jdim < (ju+1)*sysdim; ++jdim){ in phonopy()
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H A D | green.h | 20 int natom, iatom, sysdim, nit, nw, ndim; variable
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H A D | kpath.h | 28 int spgnum, sysdim, fftdim, num_atom, *attyp; variable
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H A D | phonopy.h | 25 int sysdim, fftdim; // local variables variable
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H A D | phonon.h | 20 int nq, ndim, sysdim;
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H A D | dynmat.h | 17 int sysdim, fftdim; variable
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H A D | kpath.cpp | 22 sysdim = dynmat->sysdim; in kPath() 47 for (int idim = 0; idim < sysdim; ++idim) atpos[i][idim] = dynmat->basis[i][idim]; in kPath()
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/dports/science/lammps/lammps-stable_29Sep2021/src/PHONON/ |
H A D | fix_phonon.cpp | 109 if (sdim < sysdim) sysdim = sdim; in FixPhonon() 351 nfind *= (sysdim+1); in end_of_step() 398 ndim = sysdim; in end_of_step() 687 …if (fft_dim > sysdim) MPI_Reduce(&basis[1][0], &basis_root[sysdim], fft_dim-sysdim, MPI_DOUBLE, MP… in postprocess() 867 int idx = (k*sysdim+a)*fft_dim + kp*sysdim + b; in EnforceASR() 872 int idx = (k*sysdim+a)*fft_dim + kp*sysdim + b; in EnforceASR() 884 int idx = (k*sysdim+a)*fft_dim + kp*sysdim + b; in EnforceASR() 885 int jdx = (kp*sysdim+b)*fft_dim + k*sysdim + a; in EnforceASR() 899 int idx = (k*sysdim+a)*fft_dim + kp*sysdim + b; in EnforceASR() 904 int idx = (k*sysdim+a)*fft_dim + kp*sysdim + b; in EnforceASR() [all …]
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H A D | fix_phonon.h | 70 int sysdim; // system dimension variable
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/dports/math/linbox/linbox-1.6.3/tests/ |
H A D | test-ntl-sylvester.C | 143 Vector idata(F, TT.sysdim() ), odata( F, TT.sysdim() ); in main()
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | fix_phonon.rst | 32 * keyword = *sysdim* or *nasr* 36 *sysdim* value = d 46 fix 1 all phonon 20 5000 200000 map.in LJ1D sysdim 1 122 The *sysdim* keyword is optional. If specified with a value smaller 126 can be computed using *sysdim* = 1. 198 The option defaults are sysdim = the same dimension as specified by
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/dports/math/linbox/linbox-1.6.3/linbox/blackbox/ |
H A D | ntl-sylvester.inl | 321 if ( v_out.size() != sysdim() ) 323 << v_out.size() << ". System rowdim is" << sysdim() << std::endl; 377 if ( v_out.size() != sysdim() ) 379 << v_out.size() << ". System rowdim is" << sysdim() << std::endl; 395 GetCoeff(v_out[i], txOut, (long)(sysdim()-1-i)); // Extract the coeffs 409 GetCoeff(tval, txOut, (long)(sysdim()-1-i));
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H A D | ntl-sylvester.h | 65 inline size_t sysdim() const { return sysDim; } in sysdim() function
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H A D | toeplitz.h | 88 inline size_t sysdim() const { return sysDim; } // Max of rows & columns; in sysdim() function
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/phonon/2-1D-diatomic/ |
H A D | in.Ana | 37 fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1
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H A D | log.lammps | 52 fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/phonon/1-1D-mono/ |
H A D | in.Ana | 40 fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1
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H A D | log.lammps | 55 fix 4 all phonon 10 50000 500000 map.in phonon sysdim 1
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