Changeset 76b3dc

Timestamp:

Apr 24, 2008, 11:14:27 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

464c6d

Parents:

090299

Message:

.csv files of linear response values are written on first level, appended on all latters. No more .L1.csv.

Essentially, this is a fix, as it was meant to be like that before. Level in filename is not needed anymore as we are writing the correct ecut (respective to the current level) into the file. Hence, we may easily pack all into one file. This was already implemented with one of the three values but not with all and not for each PAS and non-PAS. Now, we have a if (Lev0->LevelNo == MaxLevel-2) check everywhere and OpenFile either in write or in append mode and put a header only in the former case.
Also, PAS values are now also written for the magnetic moments which was not done before (only to screen).

Files:

• pcp/src/perturbed.c (modified) (6 diffs)
• util/CreateFromXYZ.sh.in (moved) (moved from util/CreateFromXYZ.sh ) (1 diff)
• util/dynamicANOVA.sh.in (moved) (moved from util/dynamicANOVA.sh ) (1 diff)

pcp/src/perturbed.c

@@ -2983 +2983 @@
   if (P->Par.me == 0) {
     time(&seconds); // get current time
-    sprintf(&suffixchi[0], ".chi.L%i.csv", Lev0->LevelNo);
-    OpenFile(P, &ChiFile, suffixchi, "a", P->Call.out[ReadOut]);
-    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));
-    fprintf(ChiFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+    sprintf(&suffixchi[0], ".chi.csv");
+    if (Lev0->LevelNo == Lat->MaxLevel-2) { // if first level
+      OpenFile(P, &ChiFile, suffixchi, "w", P->Call.out[ReadOut]);
+      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));
+      fprintf(ChiFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+    } else {
+      OpenFile(P, &ChiFile, suffixchi, "a", P->Call.out[ReadOut]);
+      fprintf(ChiFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+    }
     for (in=0;in<NDIM*NDIM;in++)
       fprintf(ChiFile,"%e\t", Chi[in]);
@@ -3035 +3040 @@
     time(&seconds); // get current time
     sprintf(&suffixchi[0], ".chi_PAS.csv");
-    if (Lev0->LevelNo == Lat->MaxLevel-2) {
+    if (Lev0->LevelNo == Lat->MaxLevel-2) { // if first level
       OpenFile(P, &ChiFile, suffixchi, "w", P->Call.out[ReadOut]);
       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));
-      fprintf(ChiFile,"# Ecut\tChi_XX\t\tChi_YY\t\tChi_ZZ\tShielding\tanisotropy\tasymmetry\tS\t\tA\n");
+      fprintf(ChiFile,"# Ecut\tChi_XX\t\tChi_YY\t\tChi_ZZ\tsusceptib\tanisotropy\tasymmetry\tS\t\tA\n");
     } else
       OpenFile(P, &ChiFile, suffixchi, "a", P->Call.out[ReadOut]);
@@ -3182 +3187 @@
   // output tensor to file
   if (P->Par.me == 0) {
-    sprintf(suffixsigma, ".sigma_chi_rezi.L%i.csv", Lev0->LevelNo);
-    OpenFile(P, &SigmaFile, suffixsigma, "a", P->Call.out[ReadOut]);
-    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));
-    fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);
+    sprintf(suffixsigma, ".sigma_chi.csv");
+    if (Lev0->LevelNo == Lat->MaxLevel-2) { // if first level
+      OpenFile(P, &SigmaFile, suffixsigma, "w", P->Call.out[ReadOut]);
+      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));
+      fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);
+    } else {
+      OpenFile(P, &SigmaFile, suffixsigma, "a", P->Call.out[ReadOut]);
+      fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);
+    }
     for (in=0;in<NDIM;in++)
       for (dex=0;dex<NDIM;dex++)
@@ -3209 +3219 @@
       // output tensor to file
       if (P->Par.me == 0) {
-        sprintf(suffixsigma, ".sigma_i%i_%s_rezi.L%i.csv", ion, I->I[it].Symbol, Lev0->LevelNo);
-        OpenFile(P, &SigmaFile, suffixsigma, "a", P->Call.out[ReadOut]);
-        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));
-        fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+        sprintf(suffixsigma, ".sigma_i%i_%s.csv", ion, I->I[it].Symbol);
+        if (Lev0->LevelNo == Lat->MaxLevel-2) { // if first level
+          OpenFile(P, &SigmaFile, suffixsigma, "w", P->Call.out[ReadOut]);
+          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));
+          fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+        } else {
+          OpenFile(P, &SigmaFile, suffixsigma, "a", P->Call.out[ReadOut]);
+          fprintf(SigmaFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+        }
         for (in=0;in<NDIM;in++)
           for (dex=0;dex<NDIM;dex++)
@@ -3425 +3440 @@
       // output tensor to file
       if (P->Par.me == 0) {
-        sprintf(&suffixmoment[0], ".moment_i%i_%s.L%i.csv", ion, I->I[it].Symbol, Lev0->LevelNo);
-        OpenFile(P, &MomentFile, suffixmoment, "a", P->Call.out[ReadOut]);
-        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));
-        fprintf(MomentFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+        sprintf(suffixmoment, ".moment_i%i_%s.csv", ion, I->I[it].Symbol);
+        if (Lev0->LevelNo == Lat->MaxLevel-2) { // if first level
+          OpenFile(P, &MomentFile, suffixmoment, "w", P->Call.out[ReadOut]);
+          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));
+          fprintf(MomentFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+        } else {
+          OpenFile(P, &MomentFile, suffixmoment, "a", P->Call.out[ReadOut]);
+          fprintf(MomentFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+        }
         for (in=0;in<NDIM*NDIM;in++)
           fprintf(MomentFile,"%e\t", Moment[in]);
@@ -3479 +3499 @@
         fprintf(stderr,"A          : %e\n", A);
         fprintf(stderr,"==================\n");
-    }
+      }
+      if (P->Par.me == 0) {
+        sprintf(suffixmoment, ".moment_i%i_%s_PAS.csv", ion, I->I[it].Symbol);
+        if (Lev0->LevelNo == Lat->MaxLevel-2) {
+          OpenFile(P, &MomentFile, suffixmoment, "w", P->Call.out[ReadOut]);
+          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));
+          fprintf(MomentFile,"# Ecut\tM_XX\tM_YY\tM_ZZ\tMagnitude\tanisotropy\tasymmetry\tS\t\tA\n");
+        } else
+          OpenFile(P, &MomentFile, suffixmoment, "a", P->Call.out[ReadOut]);
+        fprintf(MomentFile,"%lg\t", Lev0->ECut/4.);  // ECut is in Rydberg
+        for (i=0;i<NDIM;i++)
+          fprintf(MomentFile,"%lg\t", gsl_vector_get(eval,i));
+        fprintf(MomentFile,"%lg\t%lg\t%lg\t%lg\t%lg\t\n", iso, delta_moment, eta, S, A);
+        fclose(MomentFile);
+      }
       gsl_vector_free(eval);
     }

util/CreateFromXYZ.sh.in

@@ -9 +9 @@
 #pfad="${2}/`basename ${1}`"
 pfad="$2"
-molecuilder="/home/heber/workspace/pcp_alternate/bin/"
-pseudopot="/home/heber/workspace/pcp_alternate/defaults/pseudopot"
+exec_prefix=@prefix@
+molecuilder=@bindir@
+pseudopot="${exec_prefix}/defaults/pseudopot"
 
 echo "Target dir is ${pfad}, using xyz file ${mol}."

util/dynamicANOVA.sh.in

@@ -5 +5 @@
 MPIRUN="/opt/packages/mpichgm-1.2.7..15/bin/mpirun.ch_gm"
 #MPIRUN="/usr/bin/mpirun.mpich"
-MOLECUILDER="/home/heber/workspace/espack/pcp/bin/molecuilder"
-JOINER="/home/heber/workspace/espack/pcp/bin/joiner"
-PCP="/home/heber/workspace/espack/pcp/bin/pcp"
+exec_prefix=@prefix@
+MOLECUILDER=@bindir@/molecuilder
+JOINER=@bindir@/joiner
+PCP=@bindir@/pcp
 
 function check {