forked from lijiext/lammps
apply clang-tidy fixes
This commit is contained in:
Axel Kohlmeyer
parent
f8885cb266
commit
a2ae9dce64
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@ -53,7 +53,7 @@ void Phonon::pdisp()
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#ifdef UseSPG
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if (method == 1){
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#endif
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while (1){
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while (true){
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for (int i = 0; i < 3; ++i) qstr[i] = qend[i];
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printf("\nPlease input the start q-point in unit of B1->B3, q to exit [%g %g %g]: ", qstr[0], qstr[1], qstr[2]);
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@ -67,7 +67,7 @@ void Phonon::pdisp()
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qstr[2] = atof(strtok(NULL, " \t\n\r\f"));
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}
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while ( 1 ){
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while ( true ){
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printf("Please input the end q-point in unit of B1->B3: ");
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input->read_stdin(str);
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if (count_words(str) >= 3) break;
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@ -166,8 +166,6 @@ void Phonon::pdisp()
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delete []fname;
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delete qnodes;
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return;
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}
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/*----------------------------------------------------------------------------*/
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@ -200,8 +200,6 @@ DynMat::DynMat(int narg, char **arg)
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// ask for the interpolation method
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interpolate->set_method();
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return;
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}
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@ -222,8 +220,6 @@ DynMat::~DynMat()
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memory->destroy(DM_all);
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memory->destroy(M_inv_sqrt);
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delete memory;
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -234,10 +230,10 @@ void DynMat::writeDMq(double *q)
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FILE *fp;
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// only ask for file name for the first time
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// other calls will append the result to the file.
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if (dmfile == NULL){
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if (dmfile == nullptr){
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char str[MAXLINE], *ptr;
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printf("\n");
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while ( 1 ){
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while ( true ){
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printf("Please input the filename to output the DM at selected q: ");
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input->read_stdin(str);
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ptr = strtok(str, " \r\t\n\f");
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@ -260,8 +256,6 @@ void DynMat::writeDMq(double *q)
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}
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fprintf(fp,"\n");
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fclose(fp);
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -275,7 +269,6 @@ void DynMat::writeDMq(double *q, const double qr, FILE *fp)
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for (int j = 0; j < fftdim; ++j) fprintf(fp,"%lg %lg\t", DM_q[i][j].r, DM_q[i][j].i);
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fprintf(fp,"\n");
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -327,8 +320,6 @@ int DynMat::geteigen(double *egv, int flag)
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void DynMat::getDMq(double *q)
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{
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interpolate->execute(q, DM_q[0]);
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -339,7 +330,6 @@ void DynMat::getDMq(double *q, double *wt)
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interpolate->execute(q, DM_q[0]);
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if (flag_skip && interpolate->UseGamma ) wt[0] = 0.;
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -359,8 +349,7 @@ void DynMat::car2dir()
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basis[i][idim] = x[0]*mat[idim] + x[1]*mat[3+idim] + x[2]*mat[6+idim];
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}
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return;
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}
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}
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/* ----------------------------------------------------------------------------
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* private method to enforce the acoustic sum rule on force constant matrix at G
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@ -463,7 +452,6 @@ void DynMat::EnforceASR()
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}
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delete[] egvs;
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puts("\n================================================================================\n");
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -501,7 +489,6 @@ void DynMat::real2rec()
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for (int j = 0; j < sysdim; ++j) printf("%8.4f ", ibasevec[i*3+j]);
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}
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puts("\n================================================================================");
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return;
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}
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/* ----------------------------------------------------------------------
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@ -590,8 +577,6 @@ void DynMat::GaussJordan(int n, double *Mat)
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delete []indxr;
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delete []indxc;
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delete []ipiv;
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -600,8 +585,6 @@ void DynMat::GaussJordan(int n, double *Mat)
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void DynMat::reset_interp_method()
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{
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interpolate->set_method();
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -644,8 +627,6 @@ void DynMat::ShowVersion()
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printf(" (__) (_) (_)(__)(__)(_)\\_)(__)(__)\n");
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printf("\nPHonon ANAlyzer for Fix-Phonon, version 2.%02d, compiled on %s.\n", VERSION, __DATE__);
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printf("Reference: https://doi.org/10.1016/j.cpc.2011.04.019\n");
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -696,8 +677,7 @@ void DynMat::Define_Conversion_Factor()
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printf("sqrt(E/ML^2)/(2*pi) into THz, instead, I set it to 1; you should check the unit\nused by LAMMPS.\n");
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eml2f = eml2fc = 1.;
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}
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return;
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}
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}
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/* ----------------------------------------------------------------------------
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* Private method to output the information read
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@ -711,6 +691,5 @@ void DynMat::ShowInfo()
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printf("System dimension : %d\n", sysdim);
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printf("Boltzmann constant in used units : %g\n", boltz);
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puts("================================================================================");
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return;
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}
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/* --------------------------------------------------------------------*/
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@ -65,8 +65,6 @@ Green::Green(const int ntm, const int sdim, const int niter, const double min, c
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// Get the inverser of the treated hessian by continued fractional method
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Recursion();
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return;
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}
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/*------------------------------------------------------------------------------
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@ -74,14 +72,12 @@ Green::Green(const int ntm, const int sdim, const int niter, const double min, c
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*----------------------------------------------------------------------------*/
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Green::~Green()
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{
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H = NULL;
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ldos = NULL;
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H = nullptr;
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ldos = nullptr;
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memory->destroy(alpha);
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memory->destroy(beta);
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delete memory;
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return;
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}
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/*------------------------------------------------------------------------------
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@ -134,8 +130,6 @@ void Green::Lanczos()
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delete []vp;
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delete []v;
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delete []w;
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return;
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}
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/*------------------------------------------------------------------------------
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@ -211,8 +205,6 @@ void Green::Recursion()
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delete []beta_inf;
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delete []xmin;
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delete []xmax;
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return;
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}
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/*------------------------------------------------------------------------------
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@ -239,7 +231,6 @@ void Green::recursion()
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}
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w += dw;
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}
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return;
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}
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}
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/*------------------------------------------------------------------------------*/
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@ -7,10 +7,8 @@
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* ---------------------------------------------------------------- */
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UserInput::UserInput(int flag)
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{
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fp = NULL;
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fp = nullptr;
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if (flag) fp = fopen("script.inp", "w");
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return;
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}
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/* -------------------------------------------------------------------
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@ -19,7 +17,7 @@ UserInput::UserInput(int flag)
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UserInput::~UserInput()
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{
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if (fp) fclose(fp);
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fp = NULL;
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fp = nullptr;
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}
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/* -------------------------------------------------------------------
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@ -29,7 +27,5 @@ void UserInput::read_stdin(char *str)
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{
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fgets(str, MAXLINE, stdin);
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if (fp) fprintf(fp, "%s", str);
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return;
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}
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/* ---------------------------------------------------------------- */
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@ -28,8 +28,6 @@ Interpolate::Interpolate(int nx, int ny, int nz, int ndm, doublecomplex **DM)
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Dfdx = Dfdy = Dfdz = D2fdxdy = D2fdxdz = D2fdydz = D3fdxdydz = NULL;
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flag_reset_gamma = flag_allocated_dfs = 0;
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input = NULL;
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -106,8 +104,7 @@ void Interpolate::tricubic_init()
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}
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n++;
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}
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return;
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}
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}
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/* ----------------------------------------------------------------------------
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* Deconstructor used to free memory
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@ -123,8 +120,6 @@ Interpolate::~Interpolate()
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memory->destroy(D2fdydz);
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memory->destroy(D3fdxdydz);
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delete memory;
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -184,8 +179,7 @@ void Interpolate::tricubic(double *qin, doublecomplex *DMq)
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tricubic_get_coeff(&a[0],&f[0],&dfdx[0],&dfdy[0],&dfdz[0],&d2fdxdy[0],&d2fdxdz[0],&d2fdydz[0],&d3fdxdydz[0]);
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DMq[idim].i = tricubic_eval(&a[0],x,y,z);
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}
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return;
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}
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}
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/* ----------------------------------------------------------------------------
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* method to interpolate the DM at an arbitrary q point;
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@ -250,8 +244,7 @@ void Interpolate::trilinear(double *qin, doublecomplex *DMq)
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}
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}
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return;
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}
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}
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/* ----------------------------------------------------------------------------
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* To invoke the interpolation
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@ -263,8 +256,6 @@ void Interpolate::execute(double *qin, doublecomplex *DMq)
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tricubic(qin, DMq);
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else // otherwise: trilinear
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trilinear(qin, DMq);
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -274,7 +265,7 @@ void Interpolate::set_method()
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{
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char str[MAXLINE];
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int im = 1;
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if (input == NULL) input = new UserInput(0);
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if (input == nullptr) input = new UserInput(0);
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puts("\n================================================================================");
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printf("Which interpolation method would you like to use?\n");
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@ -289,8 +280,6 @@ void Interpolate::set_method()
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puts("================================================================================\n");
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if (which == 1) tricubic_init();
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -316,6 +305,5 @@ void Interpolate::reset_gamma()
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+ (data[im1][idim].r + data[ip1][idim].r) * two3;
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}
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return;
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}
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}
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/* ---------------------------------------------------------------------------- */
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@ -64,7 +64,6 @@ kPath::kPath(DynMat *dm, QNodes *qn)
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for (int j = 0; j < 3; ++j) pos[i][j] = atpos[i][j];
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spgnum = spg_get_international(symbol, latvec, (double (*)[3])pos, attyp, num_atom, symprec);
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memory->destroy(pos);
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -89,7 +88,6 @@ void kPath::show_info()
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printf("The space group number of your unit cell is: %d => %s\n", spgnum, symbol);
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puts("--------------------------------------------------------------------------------");
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -102,8 +100,6 @@ kPath::~kPath( )
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delete memory;
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dynmat = NULL;
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q = NULL;
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -2764,15 +2760,14 @@ void kPath::kpath( )
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q->nqbin.push_back(nqpt);
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}
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return;
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}
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}
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/* ----------------------------------------------------------------------------
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* Show the k-path info
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* ---------------------------------------------------------------------------- */
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void kPath::show_path()
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{
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if (q == NULL) return;
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if (q == nullptr) return;
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int nbin = q->ndstr.size();
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if (nbin > 0){
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puts("\n--------------------------------------------------------------------------------");
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@ -2787,7 +2782,6 @@ void kPath::show_path()
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puts("--------------------------------------------------------------------------------");
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}
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return;
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}
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}
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/* ---------------------------------------------------------------------------- */
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#endif
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@ -96,15 +96,14 @@ Phonon::Phonon(DynMat *dm)
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else if (job ==-1) dynmat->reset_interp_method();
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else break;
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}
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return;
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}
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}
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/* ----------------------------------------------------------------------------
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* Deconstructor to free memory
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* ---------------------------------------------------------------------------- */
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Phonon::~Phonon()
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{
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dynmat = NULL;
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dynmat = nullptr;
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memory->destroy(wt);
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memory->destroy(qpts);
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@ -120,8 +119,6 @@ Phonon::~Phonon()
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memory->destroy(atpos);
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#endif
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delete memory;
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -191,8 +188,6 @@ void Phonon::pdos()
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// output DOS
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writeDOS();
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -200,7 +195,7 @@ void Phonon::pdos()
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* ---------------------------------------------------------------------------- */
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void Phonon::writeDOS()
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{
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if (dos == NULL) return;
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if (dos == nullptr) return;
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char str[MAXLINE];
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// now to output the phonon DOS
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@ -231,8 +226,6 @@ void Phonon::writeDOS()
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fclose(fp);
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fname = NULL;
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -265,8 +258,7 @@ void Phonon::writeLDOS()
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fclose(fp);
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}
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return;
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}
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}
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/* ----------------------------------------------------------------------------
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* Private method to calculate the local phonon DOS via the real space Green's
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@ -303,7 +295,7 @@ void Phonon::ldos_rsgf()
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int ik = 0, nit = MAX(ndim*0.1, MIN(ndim,50));
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double eps = 12.; // for Cu with 1000+ atoms, 12 is enough; for small system, eps should be large.
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while (1) {
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while (true) {
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int istr, iend, iinc;
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// ask for relevant info
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printf("\nThere are %d atoms in each unit cell of your lattice.\n", dynmat->nucell);
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@ -401,8 +393,6 @@ void Phonon::ldos_rsgf()
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}
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memory->destroy(Hessian);
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -412,19 +402,17 @@ void Phonon::dmanyq()
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{
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char str[MAXLINE];
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double q[3];
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while ( 1 ){
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while ( true ){
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printf("Please input the q-point to output the dynamical matrix: ");
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input->read_stdin(str);
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if (count_words(str) >= 3) break;
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}
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q[0] = atof(strtok(str," \t\n\r\f"));
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q[1] = atof(strtok(NULL," \t\n\r\f"));
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q[2] = atof(strtok(NULL," \t\n\r\f"));
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q[1] = atof(strtok(nullptr," \t\n\r\f"));
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q[2] = atof(strtok(nullptr," \t\n\r\f"));
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dynmat->getDMq(q);
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dynmat->writeDMq(q);
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -436,7 +424,7 @@ void Phonon::vfanyq()
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double q[3];
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double *egvs = new double[ndim];
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while ( 1 ){
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while ( true ){
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printf("Please input the q-point to compute the frequencies, q to exit: ");
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input->read_stdin(str);
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if (count_words(str) < 3) break;
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@ -454,7 +442,6 @@ void Phonon::vfanyq()
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}
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delete[] egvs;
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return;
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}
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/* ----------------------------------------------------------------------------
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@ -471,7 +458,7 @@ void Phonon::vecanyq()
|
|||
if (count_words(str) < 1) strcpy(str,"eigvec.dat");
|
||||
FILE *fp = fopen(strtok(str," \t\n\r\f"), "w");
|
||||
|
||||
while ( 1 ){
|
||||
while ( true ){
|
||||
printf("Please input the q-point to compute the frequencies, q to exit: ");
|
||||
input->read_stdin(str);
|
||||
if (count_words(str) < 3) break;
|
||||
|
|
@ -504,7 +491,6 @@ void Phonon::vecanyq()
|
|||
fclose(fp);
|
||||
delete[] egvs;
|
||||
eigvec = NULL;
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -528,7 +514,7 @@ void Phonon::DMdisp()
|
|||
int nq = MAX(MAX(dynmat->nx,dynmat->ny),dynmat->nz)/2;
|
||||
qend[0] = qend[1] = qend[2] = 0.;
|
||||
|
||||
while ( 1 ){
|
||||
while ( true ){
|
||||
for (int i = 0; i < 3; ++i) qstr[i] = qend[i];
|
||||
|
||||
printf("\nPlease input the start q-point in unit of B1->B3, q to exit [%g %g %g]: ", qstr[0], qstr[1], qstr[2]);
|
||||
|
|
@ -542,7 +528,7 @@ void Phonon::DMdisp()
|
|||
qstr[2] = atof(strtok(NULL," \t\n\r\f"));
|
||||
}
|
||||
|
||||
while ( 1 ){
|
||||
while ( true ){
|
||||
printf("Please input the end q-point in unit of B1->B3: ");
|
||||
input->read_stdin(str);
|
||||
if (count_words(str) >= 3) break;
|
||||
|
|
@ -569,8 +555,6 @@ void Phonon::DMdisp()
|
|||
qr -= dq;
|
||||
}
|
||||
fclose(fp);
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -605,8 +589,6 @@ void Phonon::smooth(double *array, const int npt)
|
|||
|
||||
memory->destroy(tmp);
|
||||
memory->destroy(table);
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -671,8 +653,6 @@ void Phonon::therm()
|
|||
|
||||
} while (T > 0.);
|
||||
fclose(fp);
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -707,7 +687,7 @@ void Phonon::local_therm()
|
|||
// constants J.s J/K J
|
||||
const double h = 6.62606896e-34, Kb = 1.380658e-23, eV = 1.60217733e-19;
|
||||
double T = dynmat->Tmeasure;
|
||||
while ( 1 ){
|
||||
while ( true ){
|
||||
printf("\nPlease input the temperature at which to evaluate the local vibrational\n");
|
||||
printf("thermal properties, non-positive number to exit [%g]: ", T);
|
||||
input->read_stdin(str);
|
||||
|
|
@ -789,8 +769,6 @@ void Phonon::local_therm()
|
|||
}
|
||||
}
|
||||
fclose(fp);
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -935,8 +913,6 @@ void Phonon::QMesh()
|
|||
}
|
||||
#endif
|
||||
printf("Your new q-mesh size would be: %d x %d x %d => %d points\n", nx,ny,nz,nq);
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -1055,8 +1031,6 @@ void Phonon::ldos_egv()
|
|||
|
||||
// evaluate the local vibrational thermal properties optionally
|
||||
local_therm();
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -1078,8 +1052,6 @@ void Phonon::ShowCell()
|
|||
for (int i = 0; i < dynmat->nucell; ++i)
|
||||
printf("%4d %12.8f %12.8f %12.8f\n", dynmat->attyp[i], dynmat->basis[i][0], dynmat->basis[i][1], dynmat->basis[i][2]);
|
||||
puts("================================================================================");
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -1112,8 +1084,7 @@ void Phonon::Normalize()
|
|||
}
|
||||
}
|
||||
|
||||
return;
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
* Private method to calculate vibrational frequencies for all q-points
|
||||
|
|
@ -1138,8 +1109,6 @@ void Phonon::ComputeAll()
|
|||
}
|
||||
printf("Done!\n");
|
||||
time->stop(); time->print(); delete time;
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/*------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -60,8 +60,6 @@ Phonopy::Phonopy(DynMat *dynmat)
|
|||
|
||||
phonopy();
|
||||
|
||||
return;
|
||||
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -72,8 +70,7 @@ Phonopy::~Phonopy()
|
|||
memory->destroy(mass);
|
||||
memory->destroy(FC_all);
|
||||
delete memory;
|
||||
dm = NULL;
|
||||
return;
|
||||
dm = nullptr;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -111,7 +108,6 @@ void Phonopy::write(int flag)
|
|||
} else if (flag == 5){
|
||||
puts("================================================================================");
|
||||
}
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -141,7 +137,6 @@ void Phonopy::get_my_FC()
|
|||
}
|
||||
++ipt;
|
||||
}
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -304,7 +299,6 @@ void Phonopy::phonopy()
|
|||
write(5);
|
||||
delete[] type_id;
|
||||
delete[] num_type;
|
||||
return;
|
||||
}
|
||||
|
||||
/*------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -11,8 +11,6 @@ QNodes::QNodes()
|
|||
qs.clear();
|
||||
qe.clear();
|
||||
nqbin.clear();
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------------
|
||||
|
|
@ -25,6 +23,4 @@ QNodes::~QNodes()
|
|||
qs.clear();
|
||||
qe.clear();
|
||||
nqbin.clear();
|
||||
|
||||
return;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -9,8 +9,6 @@ Timer::Timer()
|
|||
{
|
||||
flag = 0;
|
||||
start();
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/* -----------------------------------------------------------------------------
|
||||
|
|
@ -20,7 +18,6 @@ void Timer::start()
|
|||
{
|
||||
t1 = clock();
|
||||
flag |= 1;
|
||||
return;
|
||||
}
|
||||
|
||||
/* -----------------------------------------------------------------------------
|
||||
|
|
@ -32,8 +29,7 @@ void Timer::stop()
|
|||
t2 = clock();
|
||||
flag |= 2;
|
||||
}
|
||||
return;
|
||||
}
|
||||
}
|
||||
|
||||
/* -----------------------------------------------------------------------------
|
||||
* public function, print the total time used after timer stops
|
||||
|
|
@ -44,8 +40,6 @@ void Timer::print()
|
|||
|
||||
double cpu_time_used = ((double) (t2 - t1)) / CLOCKS_PER_SEC;
|
||||
printf("Total CPU time used: %g seconds.\n", cpu_time_used);
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
/* -----------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -90,7 +90,7 @@ static void point2xyz(int p, int *x, int *y, int *z) {
|
|||
}
|
||||
}
|
||||
|
||||
const char *tricubic_version(void) {
|
||||
const char *tricubic_version() {
|
||||
return(tricubic_version_stored);
|
||||
}
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue