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qp_plugins_scemama/devel/dmc_dress/dress.py
2021-07-31 03:19:16 +02:00

41 lines
850 B
Python
Executable File

#!/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
inside = None
h = []
s = []
norm = None
for line in text.splitlines():
line = str(line)
print (line)
if "Psi_norm :" in line:
norm = float(line.split()[3])
if "]" in line:
inside = None
if inside == "H":
data = line.split()
h.append(float(data[3]))
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)