mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-06-26 15:12:04 +02:00
125 lines
3.3 KiB
Python
Executable File
125 lines
3.3 KiB
Python
Executable File
#!/usr/bin/env python3
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import scipy as sp
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import scipy.optimize
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import numpy as np
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import sys
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import os
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import time
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import subprocess
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sys.path.insert(0,"/home/scemama/qmcchem/EZFIO/Python/")
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from ezfio import ezfio
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# PARAMETERS
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thresh = 1.e-3
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block_time = 30
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def main():
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filename = sys.argv[1]
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ezfio.set_file(filename)
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def make_atom_map():
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labels = {}
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dimension = 0
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for i,k in enumerate(ezfio.nuclei_nucl_label):
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if k in labels:
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labels[k].append(i)
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else:
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labels[k] = [dimension, i]
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dimension += 1
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atom_map = [[] for i in range(dimension)]
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for atom in labels.keys():
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l = labels[atom]
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atom_map[l[0]] = l[1:]
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return atom_map
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atom_map = make_atom_map()
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def get_params_pen():
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d = ezfio.jastrow_jast_pen
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return np.array([d[m[0]] for m in atom_map])
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def get_energy():
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buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', filename],
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encoding='UTF-8')
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if buffer.strip() != "":
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buffer = buffer.splitlines()[-1]
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_, energy, error = [float(x) for x in buffer.split()]
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return energy, error
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else:
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return None, None
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def set_params_pen(x):
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x = np.abs(x)
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y=list(ezfio.jastrow_jast_pen)
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for i,m in enumerate(atom_map):
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for j in m:
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y[j] = x[i]
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ezfio.set_jastrow_jast_pen(y)
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def run_qmc():
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subprocess.check_output(['qmcchem', 'run', filename])
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def stop_qmc():
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subprocess.check_output(['qmcchem', 'stop', filename])
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def set_vmc_params():
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subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple',
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'-m', 'VMC',
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'-l', str(block_time),
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'--time-step=0.3',
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'--stop-time=3600',
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'--norm=1.e-5',
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'-w', '10',
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filename])
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memo_energy = {}
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def f(x):
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print ("x = %s"%str(x))
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h = str(x)
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if h in memo_energy:
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return memo_energy[h]
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set_params_pen(x)
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set_vmc_params()
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pid = os.fork()
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if pid == 0:
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run_qmc()
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os._exit(os.EX_OK)
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else:
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import atexit
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atexit.register(stop_qmc)
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err = thresh+1.
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time.sleep(block_time/2)
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while err > thresh:
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time.sleep(block_time)
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energy, err = get_energy()
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if energy is not None:
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print(" %f %f"%(energy, err))
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else:
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err = thresh+1.
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# Check if PID is still running
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try: os.kill(pid,0)
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except OSError: err = 0.
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stop_qmc()
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os.wait()
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memo_energy[h] = energy
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return energy
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def run():
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x = get_params_pen()
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opt = sp.optimize.minimize(f,x,method="Powell",
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options= {'disp':True, 'ftol':thresh,'xtol':0.02})
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print("x = "+str(opt))
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set_params_pen(opt['x'])
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run()
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if __name__ == '__main__':
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main()
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