qp_plugins_scemama/devel/dmc_dress/dress.py

#!/usr/bin/env python

import numpy as np
import subprocess
import sys
import os

QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"

sys.path.insert(0,QP_PATH)

from ezfio import ezfio

def read_hamiltonian(inp):
#    text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
    text = subprocess.run(["cat", "OUT"], capture_output=True).stdout
    inside = None
    h = []
    s = []
    norm = None
    for line in text.splitlines():
       line = line.decode("utf-8")
       if line == "":
         continue
       if "Psi_norm :" in line:
           norm = float(line.split()[2])
       if "]" in line:
           inside = None
       if inside == "H":
          data = line.split()
#          h.append(float(data[2]))                            #ave
          h.append(max(float(data[2]) - float(data[4]),0.))   #diff
#          if float(data[2]) - float(data[4])>0.: h.append(float(data[2]))  
#          else: h.append(0.)
       elif "Ci_dress" in line:
           inside = "H"
    h = np.array(h)/norm

    return h


h = read_hamiltonian(sys.argv[1])
ezfio.set_file(sys.argv[1])
ezfio.set_dmc_dress_dmc_delta_h(h)
print(h)