Jastrow opt

bin/jast_opt.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python3 -u
+#!/usr/bin/env python3
 
 import scipy as sp
 import scipy.optimize
@@ -9,6 +9,8 @@ import time
 import subprocess
 from math import sqrt
 
+
+
 QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
 
 sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
@@ -54,6 +56,7 @@ def main():
         for m in atom_map:
           print(m[0])
           print (d[m[0]])
+        sys.stdout.flush()
         return np.array([d[m[0]] for m in atom_map])
 
 
@@ -118,6 +121,7 @@ def main():
     memo_energy = {'fmin': 100000000.}
     def f(x):
         print ("x = %s"%str(x))
+        sys.stdout.flush()
         h = str(x)
         if h in memo_energy:
             return memo_energy[h]
@@ -144,6 +148,7 @@ def main():
                 energy = e #+ variance
                 err = e_err #sqrt(e_err*e_err+v_err*v_err)
                 print(" %f  %f    %f  %f  %f  %f"%(e, e_err, variance, v_err, energy, err))
+                sys.stdout.flush()
                 if (energy-2.*err) > memo_energy['fmin']+thresh:
                    local_thresh = 10.*thresh
                 elif (energy+2.*err) < memo_energy['fmin']-thresh:
@@ -154,6 +159,7 @@ def main():
                     os.kill(pid,0)
                 except OSError:
                     print("---")
+                    sys.stdout.flush()
                     break
             stop_qmc()
         os.wait()
@@ -170,6 +176,7 @@ def main():
         opt = sp.optimize.minimize(f,x,method="Powell",
                              options= {'disp':True, 'ftol':thresh,'xtol':0.02})
         print("x = "+str(opt))
+        sys.stdout.flush()
         set_params_b(opt['x'][0])
         set_params_pen(opt['x'][1:])