Changeset 375dcf for pcp


Ignore:
Timestamp:
Jun 27, 2008, 9:14:58 PM (17 years ago)
Author:
Frederik Heber <heber@…>
Children:
74baec
Parents:
d7b1bf
git-author:
Frederik Heber <heber@…> (06/27/08 21:12:52)
git-committer:
Frederik Heber <heber@…> (06/27/08 21:14:58)
Message:

introduced shieldings to analyzer and joiner

both now handle pcp.sigma_all...csv files just as pcp.forces.all. Therefore the data format in pcp/perturbed.c was adapted a bit, as we need a header.
periodentafel.hpp got periodentafel and element class from molecules.hpp

File:
1 edited

Legend:

Unmodified
Added
Removed

  • pcp/src/perturbed.c

    rd7b1bf r375dcf  
    29942994      OpenFile(P, &ChiFile, suffixchi, "w", P->Call.out[ReadOut]);
    29952995      fprintf(ChiFile,"# magnetic susceptibility tensor chi[01,02,03,10,11,12,20,21,22], seed %i, config %s, run on %s", R->Seed, P->Files.default_path, ctime(&seconds));
     2996      fprintf(ChiFile,"Ecut\tchi00\t\tchi01\t\tchi02\t\tchi10\t\tchi11\t\tchi12\t\tchi20\t\tchi21\t\tchi22\t\t");
    29962997      fprintf(ChiFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
    29972998    } else {
    … …  
    30503051      OpenFile(P, &ChiFile, suffixchi, "w", P->Call.out[ReadOut]);
    30513052      fprintf(ChiFile,"# magnetic susceptibility tensor chi[00,11,22] Principal Axis System, seed %i, config %s, run on %s", R->Seed, P->Files.default_path, ctime(&seconds));
    3052       fprintf(ChiFile,"# Ecut\tChi_XX\t\tChi_YY\t\tChi_ZZ\t\tsusceptibility\tanisotropy\tasymmetry\tS\t\tA\n");
     3053      fprintf(ChiFile,"Ecut\tChi_XX\t\tChi_YY\t\tChi_ZZ\t\tsusceptibility\tanisotropy\tasymmetry\tS\t\tA\n");
    30533054    } else
    30543055      OpenFile(P, &ChiFile, suffixchi, "a", P->Call.out[ReadOut]);
    … …  
    31983199      OpenFile(P, &SigmaFile, suffixsigma, "w", P->Call.out[ReadOut]);
    31993200      fprintf(SigmaFile,"# chemical shielding tensor sigma_rezi[01,02,03,10,11,12,20,21,22], seed %i, config %s, run on %s", R->Seed, P->Files.default_path, ctime(&seconds));
     3201      fprintf(SigmaFile,"Ecut\tsigma00\t\tsigma01\t\tsigma02\t\tsigma10\t\tsigma11\t\tsigma12\t\tsigma20\t\tsigma21\t\tsigma22\t\t");
    32003202      fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);
    32013203    } else {
    … …  
    32303232          OpenFile(P, &SigmaFile, suffixsigma, "w", P->Call.out[ReadOut]);
    32313233          fprintf(SigmaFile,"# chemical shielding tensor sigma_rezi[01,02,03,10,11,12,20,21,22], seed %i, config %s, run on %s", R->Seed, P->Files.default_path, ctime(&seconds));
     3234          fprintf(SigmaFile,"Ecut\tsigma00\t\tsigma01\t\tsigma02\t\tsigma10\t\tsigma11\t\tsigma12\t\tsigma20\t\tsigma21\t\tsigma22\t\t");
    32323235          fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
    32333236        } else {
    … …  
    32883291          OpenFile(P, &SigmaFile, suffixsigma, "w", P->Call.out[ReadOut]);
    32893292          fprintf(SigmaFile,"# chemical shielding tensor sigma[00,11,22] Principal Axis System, seed %i, config %s, run on %s", R->Seed, P->Files.default_path, ctime(&seconds));
    3290           fprintf(SigmaFile,"# Ecut\tSigma_XX\tSigma_YY\tSigma_ZZ\tShielding\tanisotropy\tasymmetry\tS\t\tA\n");
     3293          fprintf(SigmaFile,"Ecut\tSigma_XX\tSigma_YY\tSigma_ZZ\tShielding\tanisotropy\tasymmetry\tS\t\tA\n");
    32913294        } else
    32923295          OpenFile(P, &SigmaFile, suffixsigma, "a", P->Call.out[ReadOut]);
    … …  
    33013304            OpenFile(P, &SigmaFile, suffixsigma, "w", P->Call.out[ReadOut]);
    33023305            fprintf(SigmaFile,"# chemical shielding tensor sigma[00,11,22] Principal Axis System, Ecut %lg, seed %i, config %s, run on %s", Lev0->ECut/4., R->Seed, P->Files.default_path, ctime(&seconds));
    3303             fprintf(SigmaFile,"# Element\tIonNr.\tSigma_XX\tSigma_YY\tSigma_ZZ\tShielding\tanisotropy\tasymmetry\tS\t\tA\n");
     3306            fprintf(SigmaFile,"Element\tIonNr.\tSigma_XX\tSigma_YY\tSigma_ZZ\tShielding\tanisotropy\tasymmetry\tS\t\tA\n");
    33043307          } else
    33053308            OpenFile(P, &SigmaFile, suffixsigma, "a", P->Call.out[ReadOut]);
    … …  
    34653468          OpenFile(P, &MomentFile, suffixmoment, "w", P->Call.out[ReadOut]);
    34663469          fprintf(MomentFile,"# magnetic tensor moment[01,02,03,10,11,12,20,21,22], seed %i, config %s, run on %s", R->Seed, P->Files.default_path, ctime(&seconds));
     3470          fprintf(MomentFile,"Ecut\tmoment00\t\tmoment01\t\tmoment02\t\tmoment10\t\tmoment11\t\tmoment12\t\tmoment20\t\tmoment21\t\tmoment22\t\t");
    34673471          fprintf(MomentFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
    34683472        } else {
    … …  
    35273531          OpenFile(P, &MomentFile, suffixmoment, "w", P->Call.out[ReadOut]);
    35283532          fprintf(MomentFile,"# magnetic moment M[00,11,22] Principal Axis System, seed %i, config %s, run on %s", R->Seed, P->Files.default_path, ctime(&seconds));
    3529           fprintf(MomentFile,"# Ecut\tM_XX\tM_YY\tM_ZZ\tMagnitude\tanisotropy\tasymmetry\tS\t\tA\n");
     3533          fprintf(MomentFile,"Ecut\tM_XX\tM_YY\tM_ZZ\tMagnitude\tanisotropy\tasymmetry\tS\t\tA\n");
    35303534        } else
    35313535          OpenFile(P, &MomentFile, suffixmoment, "a", P->Call.out[ReadOut]);
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