Unverified Commit d5027c12 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

rename fmt() macro to logfmt() to avoid clashes with fmtlib

parent 14218172

lib/awpmd/ivutils/include/logexc.h

+1 −1
Original line number Diff line number Diff line
@@ -273,7 +273,7 @@ public: 
};



/// format a string 

const char *fmt(const char *format,...);

const char *logfmt(const char *format,...);



/// macros with common usage

#define LOGFATAL(code,text,lineinfo) ((lineinfo) ? ::message(vblFATAL,(code)," %s at %s:%d",(text),__FILE__,__LINE__) : \

lib/awpmd/systems/interact/TCP/wpmd.cpp

+11 −11
Original line number Diff line number Diff line
@@ -170,7 +170,7 @@ int AWPMD::set_pbc(const Vector_3P pcell, int pbc_){ 
int AWPMD::set_electrons(int s, int n, Vector_3P x, Vector_3P v, double* w, double* pw, double mass, double *q)

{

  if(s < 0 || s > 1)

    return LOGERR(-1,fmt("AWPMD.set_electrons: invaid s setting (%d)!",s),LINFO);

    return LOGERR(-1,logfmt("AWPMD.set_electrons: invaid s setting (%d)!",s),LINFO);



  norm_matrix_state[s] = NORM_UNDEFINED;

  nwp[s]=ne[s]=n;
@@ -363,20 +363,20 @@ int AWPMD::interaction(int flag, Vector_3P fi, Vector_3P fe_x, 
    //3. inverting the overlap matrix

    int info=0;

    if(nes){

      /*FILE *f1=fopen(fmt("matrO_%d.d",s),"wt");

      /*FILE *f1=fopen(logfmt("matrO_%d.d",s),"wt");

      fileout(f1,Y[s],"%15g");

      fclose(f1);8*/



      ZPPTRF("L",&nes,Y[s].arr,&info);

      // analyze return code here

      if(info<0)

        return LOGERR(info,fmt("AWPMD.interacton: call to ZPTRF failed (exitcode %d)!",info),LINFO); 

        return LOGERR(info,logfmt("AWPMD.interacton: call to ZPTRF failed (exitcode %d)!",info),LINFO); 

      ZPPTRI("L",&nes,Y[s].arr,&info);

      if(info<0)

        return LOGERR(info,fmt("AWPMD.interacton: call to ZPTRI failed (exitcode %d)!",info),LINFO); 

        return LOGERR(info,logfmt("AWPMD.interacton: call to ZPTRI failed (exitcode %d)!",info),LINFO); 





      /*f1=fopen(fmt("matrY_%d.d",s),"wt");

      /*f1=fopen(logfmt("matrY_%d.d",s),"wt");

      fileout(f1,Y[s],"%15g");

      fclose(f1);*/

    }
@@ -758,7 +758,7 @@ void AWPMD::norm_factorize(int s) { 
  int nes8 = ne[s]*8, info;

  DGETRF(&nes8, &nes8, Norm[s].arr, &nes8, &ipiv[0], &info);

  if(info < 0)

    LOGERR(info,fmt("AWPMD.norm_factorize: call to DGETRF failed (exitcode %d)!",info),LINFO); 

    LOGERR(info,logfmt("AWPMD.norm_factorize: call to DGETRF failed (exitcode %d)!",info),LINFO); 



  norm_matrix_state[s] = NORM_FACTORIZED;

}
@@ -773,7 +773,7 @@ void AWPMD::norm_invert(int s) { 


  DGETRI(&nes8, Norm[s].arr, &nes8, &ipiv[0], (double*)IDD.arr, &IDD_size, &info); // use IDD for work storage

  if(info < 0)

    LOGERR(info,fmt("AWPMD.norm_invert: call to DGETRI failed (exitcode %d)!",info),LINFO); 

    LOGERR(info,logfmt("AWPMD.norm_invert: call to DGETRI failed (exitcode %d)!",info),LINFO); 



  norm_matrix_state[s] = NORM_INVERTED;

}
@@ -829,7 +829,7 @@ int AWPMD::step(double dt){ 
//e gets current electronic coordinates

int AWPMD::get_electrons(int spin, Vector_3P x, Vector_3P v, double* w, double* pw, double mass){

  if(spin<0 || spin >1)

    return -1; // invalid spin: return LOGERR(-1,fmt("AWPMD.get_electrons: invaid spin setting (%d)!",spin),LINFO);

    return -1; // invalid spin: return LOGERR(-1,logfmt("AWPMD.get_electrons: invaid spin setting (%d)!",spin),LINFO);

  if(mass<0)

    mass=me;

  for(int i=0;i<ni;i++){

lib/awpmd/systems/interact/TCP/wpmd_split.cpp

+188 −188
Original line number Diff line number Diff line
@@ -54,7 +54,7 @@ int AWPMD_split::add_split(Vector_3 &x, Vector_3 &v, double &w, double &pw, Vect 
int AWPMD_split::set_electrons(int s, int nel, Vector_3P x, Vector_3P v, double* w, double* pw, Vector_2 *c, int *splits, double mass, double *q)

{

  if(s < 0 || s > 1)

    return LOGERR(-1,fmt("AWPMD_split.set_electrons: invaid spin setting (%d)!",s),LINFO);

    return LOGERR(-1,logfmt("AWPMD_split.set_electrons: invaid spin setting (%d)!",s),LINFO);



  // calculating the total n

  nvar[s]=0;
@@ -663,20 +663,20 @@ int AWPMD_split::interaction(int flag, Vector_3P fi, Vector_3P fe_x, 
    //3. inverting the overlap matrix

    int info=0;

    if(nes && approx!=HARTREE){

      /*FILE *f1=fopen(fmt("matrO_%d.d",s),"wt");

      /*FILE *f1=fopen(logfmt("matrO_%d.d",s),"wt");

      fileout(f1,Y[s],"%15g");

      fclose(f1);8*/



      ZPPTRF("L",&nes,Y[s].arr,&info);

      // analyze return code here

      if(info<0)

        return LOGERR(info,fmt("AWPMD.interacton: call to ZPTRF failed (exitcode %d)!",info),LINFO); 

        return LOGERR(info,logfmt("AWPMD.interacton: call to ZPTRF failed (exitcode %d)!",info),LINFO);

      ZPPTRI("L",&nes,Y[s].arr,&info);

      if(info<0)

        return LOGERR(info,fmt("AWPMD.interacton: call to ZPTRI failed (exitcode %d)!",info),LINFO); 

        return LOGERR(info,logfmt("AWPMD.interacton: call to ZPTRI failed (exitcode %d)!",info),LINFO);





      /*f1=fopen(fmt("matrY_%d.d",s),"wt");

      /*f1=fopen(logfmt("matrY_%d.d",s),"wt");

      fileout(f1,Y[s],"%15g");

      fclose(f1);*/

    }

lib/awpmd/systems/interact/TCP/wpmd_split.h

+2 −2
Original line number Diff line number Diff line
@@ -123,7 +123,7 @@ public: 
  ///\en Starts adding new electron: continue with \ref add_split functions.

  int add_electron(int s){

    if(s < 0 || s > 1)

      return LOGERR(-1,fmt("AWPMD_split.add_electron: invaid spin setting (%d)!",s),LINFO);

      return LOGERR(-1,logfmt("AWPMD_split.add_electron: invaid spin setting (%d)!",s),LINFO);

    s_add=s;

    spl_add=0;

    return ne[s_add];

src/USER-AWPMD/pair_awpmd_cut.cpp

+2 −2
Original line number Diff line number Diff line
@@ -237,7 +237,7 @@ void PairAWPMDCut::compute(int eflag, int vflag) 
      etmap[etag[i]].push_back(i);

    }

    else

      error->all(FLERR,fmt("Invalid spin value (%d) for particle %d !",spin[i],i));

      error->all(FLERR,logfmt("Invalid spin value (%d) for particle %d !",spin[i],i));

  }

  // ion force vector

  Vector_3 *fi=NULL;
@@ -254,7 +254,7 @@ void PairAWPMDCut::compute(int eflag, int vflag) 
    for(size_t k=0;k<el.size();k++){

      int i=el[k];

      if(spin[el[0]]!=spin[i])

        error->all(FLERR,fmt("WP splits for one electron should have the same spin (at particles %d, %d)!",el[0],i));

        error->all(FLERR,logfmt("WP splits for one electron should have the same spin (at particles %d, %d)!",el[0],i));

      double m= atom->mass ? atom->mass[type[i]] : force->e_mass;

      Vector_3 xx=Vector_3(x[i][0],x[i][1],x[i][2]);

      Vector_3 rv=m*Vector_3(v[i][0],v[i][1],v[i][2]);

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