LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-12-21 20:03:31 +01:00
Code Releases Activity

Jastrow opt

Browse Source
This commit is contained in:
Anthony Scemama 2021-12-01 11:14:37 +01:00
parent 8471cb050a
commit 2e5256bc63
1 changed files with 8 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
bin/jast_opt.py
View File

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