From 2e5256bc6322d7f2a206fe8ffd9da4d7fd589647 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 1 Dec 2021 11:14:37 +0100 Subject: [PATCH] Jastrow opt --- bin/jast_opt.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/bin/jast_opt.py b/bin/jast_opt.py index c16913e..3816be3 100755 --- a/bin/jast_opt.py +++ b/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:])