Merge pull request brucefan1983#775 from brucefan1983/nep-mp

Nep mp

Author: brucefan1983

src/main_nep/snes.cu

@@ -250,7 +250,7 @@ void SNES::compute(Parameters& para, Fitness* fitness_function)
     int num_lines_to_be_skipped = 5;
     if (
       tokens[0] == "nep3_zbl" || tokens[0] == "nep4_zbl" || tokens[0] == "nep3_zbl_temperature" ||
-      tokens[0] == "nep4_zbl_temperature") {
+      tokens[0] == "nep4_zbl_temperature" || tokens[0] == "nep5_zbl") {
       num_lines_to_be_skipped = 6;
     }
 

tools/for_coding/nep4nep5/change_nep_txt.m

@@ -0,0 +1,42 @@
+clear; close all;
+
+% old file
+load nep.txt;
+
+% inputs
+num_species=89;
+neuron=80;
+n_max=[6,4];
+l_max=[4,2,0];
+
+% calculated
+num_angular=l_max(1)+(l_max(2)>0)+(l_max(3)>0);
+dim=(n_max(1)+1) + (n_max(2)+1)*num_angular;
+num_ann_para=(dim+2)*neuron;
+num_total=size(nep,1);
+
+
+% new file
+fid=fopen('nep_new.txt','w');
+
+offset=1;
+for n=1:num_species
+    for m=1:num_ann_para
+        fprintf(fid,'%15.7e\n',nep(offset));
+        offset=offset+1;
+    end
+    if n==10
+        fprintf(fid,'%15.7e\n',-83.3674 +(0.0301684+0.0328734)/2); 
+    elseif n==18
+        fprintf(fid,'%15.7e\n',-83.3674 +0.0587795); 
+    else
+        fprintf(fid,'%15.7e\n',0); 
+    end
+end
+
+for n=offset:num_total
+    fprintf(fid,"%15.7e\n",nep(n));
+end
+
+fclose(fid);
+