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ABACUS
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Tweak execs

master
J.-S. Caux 4 years ago
parent
7e56ef6a6c
commit
8793035aa1
8 changed files with 41 additions and 39 deletions
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  1. 2
    2
      include/ABACUS_Scan.h
  2. 18
    16
      src/EXECS/Smoothen_Heis_DSF.cc
  3. 2
    2
      src/EXECS/Smoothen_LiebLin_DSF.cc
  4. 2
    2
      src/EXECS/Smoothen_LiebLin_DSF_GeneralState.cc
  5. 1
    1
      src/EXECS/Smoothen_LiebLin_DSF_MosesState.cc
  6. 1
    1
      src/EXECS/Smoothen_LiebLin_DSF_over_Ensemble.cc
  7. 2
    2
      src/EXECS/Smoothen_ODSLF_DSF.cc
  8. 13
    13
      src/UTILS/Smoothen_RAW_into_SF.cc

+ 2
- 2
include/ABACUS_Scan.h View File 

@@ -150,9 +150,9 @@ namespace ABACUS {
150 150 
   void Sort_RAW_File (const char ffsq_file[], char optionchar, char whichDSF);
151 151
152 152 
   // Functions for data interpretation:
153 
-  DP Smoothen_RAW_into_SF (std::string prefix, int iKmin, int iKmax, int DiK,
153 
+  DP Smoothen_RAW_into_SF (std::string prefix, int iKmin, int iKmax, int DiK, DP devmax,
154 154 
 			   DP ommin, DP ommax, int Nom, DP gwidth, DP normalization, DP denom_sum_K);
155 
-  DP Smoothen_RAW_into_SF (std::string prefix, Vect<std::string> rawfilename, Vect<DP> weight, int iKmin, int iKmax, int DiK,
155 
+  DP Smoothen_RAW_into_SF (std::string prefix, Vect<std::string> rawfilename, Vect<DP> weight, int iKmin, int iKmax, int DiK, DP devmax,
156 156 
 			   DP ommin, DP ommax, int Nom, DP gwidth, DP normalization, DP denom_sum_K);
157 157 
   void Write_K_File (DP Length, int iKmin, int iKmax);
158 158 
   void Write_Omega_File (int Nout_omega, DP omegamin, DP omegamax);

+ 18
- 16
src/EXECS/Smoothen_Heis_DSF.cc View File 

@@ -23,23 +23,25 @@ int main(int argc, char* argv[])
23 23 
   if (argc != 13 && argc != 14) { // Print out instructions
24 24 
     cout << "Usage of Smoothen_Heis_DSF executable: " << endl << endl;
25 25 
     cout << "Provide arguments using one of the following options:" << endl << endl;
26 
-    cout << "1) (for general momenta) whichDSF Delta N M iKmin iKmax DiK kBT ommin ommax Nom gwidth" << endl << endl;
27 
-    cout << "2) (for fixed momentum) whichDSF Delta N M iKneeded ommin ommax Nom gwidth" << endl << endl;
26 
+    cout << "1) (for general momenta) whichDSF Delta N M iKmin iKmax DiK devmax kBT ommin ommax Nom gwidth" << endl << endl;
27 
+    cout << "2) (for fixed momentum) whichDSF Delta N M iKneeded devmax ommin ommax Nom gwidth" << endl << endl;
28 28 
   }
29 29
30 
-  else if (argc == 13) { // !fixed_iK
31 
-    char whichDSF = *argv[1];
32 
-    DP Delta = atof(argv[2]);
33 
-    int N = atoi(argv[3]);
34 
-    int M = atoi(argv[4]);
35 
-    int iKmin = atoi(argv[5]);
36 
-    int iKmax = atoi(argv[6]);
37 
-    int DiK = atoi(argv[7]);
38 
-    DP kBT = atof(argv[8]);
39 
-    DP ommin = atof(argv[9]);
40 
-    DP ommax = atof(argv[10]);
41 
-    int Nom = atoi(argv[11]);
42 
-    DP gwidth = atof(argv[12]);
30 
+  else if (argc == 14) { // !fixed_iK
31 
+    int index = 1;
32 
+    char whichDSF = *argv[index++];
33 
+    DP Delta = atof(argv[index++]);
34 
+    int N = atoi(argv[index++]);
35 
+    int M = atoi(argv[index++]);
36 
+    int iKmin = atoi(argv[index++]);
37 
+    int iKmax = atoi(argv[index++]);
38 
+    int DiK = atoi(argv[index++]);
39 
+    DP devmax = atof(argv[index++]);
40 
+    DP kBT = atof(argv[index++]);
41 
+    DP ommin = atof(argv[index++]);
42 
+    DP ommax = atof(argv[index++]);
43 
+    int Nom = atoi(argv[index++]);
44 
+    DP gwidth = atof(argv[index++]);
43 45
44 46 
     stringstream filenameprefix;
45 47 
     Data_File_Name (filenameprefix, whichDSF, Delta, N, M, iKmin, iKmax, kBT, 0, "");
 
@@ -52,7 +54,7 @@ int main(int argc, char* argv[])
52 54 
     Write_Omega_File (Nom, ommin, ommax);
53 55
54 56 
     DP sumcheck;
55 
-    sumcheck = Smoothen_RAW_into_SF (prefix, iKmin, iKmax, DiK, ommin, ommax, Nom, gwidth, normalization, denom_sum_K);
57 
+    sumcheck = Smoothen_RAW_into_SF (prefix, iKmin, iKmax, DiK, devmax, ommin, ommax, Nom, gwidth, normalization, denom_sum_K);
56 58
57 59 
   }
58 60

+ 2
- 2
src/EXECS/Smoothen_LiebLin_DSF.cc View File 

@@ -69,7 +69,7 @@ int main(int argc, char* argv[])
69 69
70 70 
     // We use the scaled width function as default:
71 71 
     DP sumcheck;
72 
-    sumcheck = Smoothen_RAW_into_SF (prefix, iKmin, iKmax, DiK, ommin, ommax, Nom, width, normalization, denom_sum_K);
72 
+    sumcheck = Smoothen_RAW_into_SF (prefix, iKmin, iKmax, DiK, 0.0, ommin, ommax, Nom, width, normalization, denom_sum_K);
73 73 
   }
74 74
75 75 
   /*
 
@@ -97,7 +97,7 @@ int main(int argc, char* argv[])
97 97 
     int iKmin = iKneeded;
98 98 
     int iKmax = iKneeded;
99 99
100 
-    cout << "Smoothing:  sumcheck = " << Smoothen_RAW_into_SF (prefix, iKmin, iKmax, ommin, ommax, Nom, gwidth, normalization) << endl;
100 
+    cout << "Smoothing:  sumcheck = " << Smoothen_RAW_into_SF (prefix, iKmin, iKmax, 0.0, ommin, ommax, Nom, gwidth, normalization) << endl;
101 101 
   }
102 102 
   */
103 103

+ 2
- 2
src/EXECS/Smoothen_LiebLin_DSF_GeneralState.cc View File 

@@ -76,7 +76,7 @@ int main(int argc, char* argv[])
76 76
77 77 
     // We use the scaled width function as default:
78 78 
     DP sumcheck;
79 
-    sumcheck = Smoothen_RAW_into_SF (prefix, iKmin, iKmax, DiK, ommin, ommax, Nom, width, normalization, denom_sum_K);
79 
+    sumcheck = Smoothen_RAW_into_SF (prefix, iKmin, iKmax, DiK, 0.0, ommin, ommax, Nom, width, normalization, denom_sum_K);
80 80 
   }
81 81
82 82 
   /*
 
@@ -104,7 +104,7 @@ int main(int argc, char* argv[])
104 104 
     int iKmin = iKneeded;
105 105 
     int iKmax = iKneeded;
106 106
107 
-    cout << "Smoothing:  sumcheck = " << Smoothen_RAW_into_SF (prefix, iKmin, iKmax, ommin, ommax, Nom, gwidth, normalization) << endl;
107 
+    cout << "Smoothing:  sumcheck = " << Smoothen_RAW_into_SF (prefix, iKmin, iKmax, 0.0, ommin, ommax, Nom, gwidth, normalization) << endl;
108 108 
   }
109 109 
   */
110 110

+ 1
- 1
src/EXECS/Smoothen_LiebLin_DSF_MosesState.cc View File 

@@ -81,7 +81,7 @@ int main(int argc, char* argv[])
81 81
82 82 
     // We use the scaled width function as default:
83 83 
     DP sumcheck;
84 
-    sumcheck = Smoothen_RAW_into_SF (prefix, iKmin, iKmax, DiK, ommin, ommax, Nom, width, normalization, denom_sum_K);
84 
+    sumcheck = Smoothen_RAW_into_SF (prefix, iKmin, iKmax, DiK, 0.0, ommin, ommax, Nom, width, normalization, denom_sum_K);
85 85 
   }
86 86
87 87 
   return(0);

+ 1
- 1
src/EXECS/Smoothen_LiebLin_DSF_over_Ensemble.cc View File 

@@ -89,7 +89,7 @@ int main(int argc, char* argv[])
89 89 
       rawfilename[ns] = RAW_stringstream.str();
90 90 
     }
91 91
92 
-    Smoothen_RAW_into_SF (prefix, rawfilename, ensemble.weight, iKmin, iKmax, DiK,
92 
+    Smoothen_RAW_into_SF (prefix, rawfilename, ensemble.weight, iKmin, iKmax, DiK, 0.0,
93 93 
 			  ommin, ommax, Nom, width, normalization, denom_sum_K);
94 94
95 95 
   }

+ 2
- 2
src/EXECS/Smoothen_ODSLF_DSF.cc View File 

@@ -45,7 +45,7 @@ int main(int argc, char* argv[])
45 45
46 46 
     DP normalization = twoPI;
47 47
48 
-    cout << "Smoothing:  sumcheck = " << Smoothen_RAW_into_SF (prefix, iKmin, iKmax, ommin, ommax,
48 
+    cout << "Smoothing:  sumcheck = " << Smoothen_RAW_into_SF (prefix, iKmin, iKmax, 0.0, ommin, ommax,
49 49 
 							       Nom, gwidth, normalization) << endl;
50 50
51 51 
     Write_K_File (N, iKmin, iKmax);
 
@@ -74,7 +74,7 @@ int main(int argc, char* argv[])
74 74 
     int iKmin = iKneeded;
75 75 
     int iKmax = iKneeded;
76 76
77 
-    cout << "Smoothing:  sumcheck = " << Smoothen_RAW_into_SF (prefix, iKmin, iKmax, ommin, ommax,
77 
+    cout << "Smoothing:  sumcheck = " << Smoothen_RAW_into_SF (prefix, iKmin, iKmax, 0.0, ommin, ommax,
78 78 
 							       Nom, gwidth, normalization) << endl;
79 79 
   }
80 80

+ 13
- 13
src/UTILS/Smoothen_RAW_into_SF.cc View File 

@@ -19,7 +19,7 @@ using namespace ABACUS;
19 19
20 20 
 namespace ABACUS {
21 21
22 
-  DP Smoothen_RAW_into_SF (string prefix, int iKmin, int iKmax, int DiK,
22 
+  DP Smoothen_RAW_into_SF (string prefix, int iKmin, int iKmax, int DiK, DP devmax,
23 23 
 			   DP ommin, DP ommax, int Nom, DP gwidth, DP normalization, DP denom_sum_K)
24 24 
   {
25 25 
     // ommax is omega max for .dsf file, Nom is the number of omega slots used.
 
@@ -69,7 +69,7 @@ namespace ABACUS {
69 69
70 70 
     while (RAW_infile.peek() != EOF) {
71 71 
       RAW_infile >> omega >> iK >> FF >> dev >> label;
72 
-      if (iK >= iKmin && iK <= iKmax  && fabs(omega) > 1.0e-8) { // remove connected part of DSF
72 
+      if (iK >= iKmin && iK <= iKmax && dev < devmax && fabs(omega) > 1.0e-8) { // remove connected part of DSF
73 73 
 	for (int deltaiK = -DiK; deltaiK <= DiK; ++deltaiK)
74 74 
 	  if (iK + deltaiK >= iKmin && iK + deltaiK <= iKmax)
75 75 
 	    SSF[iK + deltaiK - iKmin] += Kweight[abs(deltaiK)] * FF * FF;
 
@@ -104,7 +104,7 @@ namespace ABACUS {
104 104 
     stringstream DSF_stringstream;    string DSF_string;
105 105 
     DSF_stringstream << prefix;
106 106 
     if (DiK > 0) DSF_stringstream << "_DiK_" << DiK;
107 
-    DSF_stringstream << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".dsf";
107 
+    DSF_stringstream << "_devmax_" << devmax << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".dsf";
108 108 
     DSF_string = DSF_stringstream.str();    const char* DSF_Cstr = DSF_string.c_str();
109 109
110 110 
     ofstream DSF_outfile;
 
@@ -121,7 +121,7 @@ namespace ABACUS {
121 121 
     stringstream SSF_stringstream;    string SSF_string;
122 122 
     SSF_stringstream << prefix;
123 123 
     if (DiK > 0) SSF_stringstream << "_DiK_" << DiK;
124 
-    SSF_stringstream << ".ssf";
124 
+    SSF_stringstream << "_devmax_" << devmax << ".ssf";
125 125 
     SSF_string = SSF_stringstream.str();    const char* SSF_Cstr = SSF_string.c_str();
126 126
127 127 
     ofstream SSF_outfile;
 
@@ -136,7 +136,7 @@ namespace ABACUS {
136 136
137 137
138 138 
     stringstream ASF_stringstream;    string ASF_string;
139 
-    ASF_stringstream << prefix;
139 
+    ASF_stringstream << prefix << "_devmax_" << devmax;
140 140 
     ASF_stringstream << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".asf";
141 141 
     ASF_string = ASF_stringstream.str();    const char* ASF_Cstr = ASF_string.c_str();
142 142 
 
@@ -167,7 +167,7 @@ namespace ABACUS {
167 167 
   }
168 168
169 169 
   // This is the same function as above, but now using data for a diagonal ensemble of states
170 
-  DP Smoothen_RAW_into_SF (string prefix, Vect<string> rawfilename, Vect<DP> weight, int iKmin, int iKmax, int DiK,
170 
+  DP Smoothen_RAW_into_SF (string prefix, Vect<string> rawfilename, Vect<DP> weight, int iKmin, int iKmax, int DiK, DP devmax,
171 171 
 			   DP ommin, DP ommax, int Nom, DP gwidth, DP normalization, DP denom_sum_K)
172 172 
   {
173 173 
     // ommax is omega max for .dsf file, Nom is the number of omega slots used.
 
@@ -217,7 +217,7 @@ namespace ABACUS {
217 217
218 218 
       while (RAW_infile.peek() != EOF) {
219 219 
 	RAW_infile >> omega >> iK >> FF >> dev >> label;
220 
-	if (iK >= iKmin && iK <= iKmax && fabs(omega) > 1.0e-8) { // remove connected part of DSF)
220 
+	if (iK >= iKmin && iK <= iKmax && dev < devmax && fabs(omega) > 1.0e-8) { // remove connected part of DSF)
221 221 
 	  SSF[iK - iKmin] += weight[ns] * FF * FF;
222 222 
 	  for (int iomega = 0; iomega < Nom; ++iomega)
223 223 
 	    if (big_gwidth_used > (d_omega = fabs(omegaout[iomega] - omega))) {
 
@@ -252,7 +252,7 @@ namespace ABACUS {
252 252 
     DSF_stringstream << prefix;
253 253 
     DSF_stringstream << "_ns_" << weight.size();
254 254 
     if (DiK > 0) DSF_stringstream << "_DiK_" << DiK;
255 
-    DSF_stringstream << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".dsf";
255 
+    DSF_stringstream << "_devmax_" << devmax << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".dsf";
256 256 
     DSF_string = DSF_stringstream.str();    const char* DSF_Cstr = DSF_string.c_str();
257 257
258 258 
     ofstream DSF_outfile;
 
@@ -269,7 +269,7 @@ namespace ABACUS {
269 269 
     stringstream SSF_stringstream;    string SSF_string;
270 270 
     SSF_stringstream << prefix;
271 271 
     SSF_stringstream << "_ns_" << weight.size();
272 
-    SSF_stringstream << ".ssf";
272 
+    SSF_stringstream << "_devmax_" << devmax << ".ssf";
273 273 
     SSF_string = SSF_stringstream.str();    const char* SSF_Cstr = SSF_string.c_str();
274 274
275 275 
     ofstream SSF_outfile;
 
@@ -286,7 +286,7 @@ namespace ABACUS {
286 286 
     stringstream ASF_stringstream;    string ASF_string;
287 287 
     ASF_stringstream << prefix;
288 288 
     ASF_stringstream << "_ns_" << weight.size();
289 
-    ASF_stringstream << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".asf";
289 
+    ASF_stringstream << "_devmax_" << devmax << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".asf";
290 290 
     ASF_string = ASF_stringstream.str();    const char* ASF_Cstr = ASF_string.c_str();
291 291
292 292 
     ofstream ASF_outfile;
 
@@ -317,7 +317,7 @@ namespace ABACUS {
317 317
318 318
319 319
320 
-  DP Smoothen_RAW_into_ASF (string prefix, int iKmin, int iKmax, DP ommin, DP ommax, int Nom, DP gwidth,
320 
+  DP Smoothen_RAW_into_ASF (string prefix, int iKmin, int iKmax, DP devmax, DP ommin, DP ommax, int Nom, DP gwidth,
321 321 
 			    DP normalization, DP denom_sum_K)
322 322 
   {
323 323 
     // ommax is omega max for .asf file, Nom is the number of omega slots used.
 
@@ -355,7 +355,7 @@ namespace ABACUS {
355 355
356 356 
     while (RAW_infile.peek() != EOF) {
357 357 
       RAW_infile >> omega >> iK >> FF >> dev >> label;
358 
-      if (iK >= iKmin && iK <= iKmax && fabs(omega) > 1.0e-8) { // remove connected part of DSF)
358 
+      if (iK >= iKmin && iK <= iKmax && dev < devmax && fabs(omega) > 1.0e-8) { // remove connected part of DSF)
359 359 
 	for (int iomega = 0; iomega < Nom; ++iomega)
360 360 
 	  if (big_gwidth_used > (d_omega = fabs(omegaout[iomega] - omega)))
361 361 
 	    ASF[iomega] += FF * FF * exp(-d_omega*d_omega * oneovertwowidthsq);
 
@@ -373,7 +373,7 @@ namespace ABACUS {
373 373 
     stringstream ASF_stringstream;    string ASF_string;
374 374 
     ASF_stringstream << prefix;
375 375 
     //if (iKmax != iKmin) DSF_stringstream << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
376 
-    ASF_stringstream << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".asf";
376 
+    ASF_stringstream << "_devmax_" << devmax << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".asf";
377 377 
     ASF_string = ASF_stringstream.str();    const char* ASF_Cstr = ASF_string.c_str();
378 378
379 379 
     ofstream ASF_outfile;

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