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https://gitlab.com/scemama/qp_plugins_scemama.git
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47 lines
1.1 KiB
Python
Executable File
47 lines
1.1 KiB
Python
Executable File
#!/usr/bin/env python
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import numpy as np
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import subprocess
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import sys
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import os
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QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"
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sys.path.insert(0,QP_PATH)
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from ezfio import ezfio
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def read_hamiltonian(inp):
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# text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
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text = subprocess.run(["cat", "OUT"], capture_output=True).stdout
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inside = None
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h = []
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s = []
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norm = None
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for line in text.splitlines():
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line = line.decode("utf-8")
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if line == "":
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continue
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if "Psi_norm :" in line:
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norm = float(line.split()[2])
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if "]" in line:
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inside = None
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if inside == "H":
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data = line.split()
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# h.append(float(data[2])) #ave
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h.append(max(float(data[2]) - float(data[4]),0.)) #diff
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# if float(data[2]) - float(data[4])>0.: h.append(float(data[2]))
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# else: h.append(0.)
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elif "Ci_dress" in line:
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inside = "H"
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h = np.array(h)/norm
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return h
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h = read_hamiltonian(sys.argv[1])
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ezfio.set_file(sys.argv[1])
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ezfio.set_dmc_dress_dmc_delta_h(h)
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print(h)
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