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https://github.com/QuantumPackage/qp2.git
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70 lines
2.2 KiB
Python
Executable File
70 lines
2.2 KiB
Python
Executable File
#!/usr/bin/env python3
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conv = [ 0, 0, 2 , 6 , 13 , 23 , 37 , 55 , 78 , 106 , 140 ]
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def import_jastrow(jastrow_filename):
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with open(jastrow_filename,'r') as jastrow_file:
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lines = [ line.strip() for line in jastrow_file.readlines() ]
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lines = [ line for line in lines if line != "" ]
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start = 0
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end = len(lines)
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for i,line in enumerate(lines):
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if line.startswith("jastrow_parameter"):
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start = i
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elif line.startswith("end"):
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end = i
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lines = lines[start:end]
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type_num = (len(lines)-4)//2
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nord_a,nord_b,nord_c = [ int(i) for i in lines[1].split()[:3] ]
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scale_k = float(lines[2].split()[0])
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vec_a = []
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for j in range(type_num):
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vec_a += [ float(i) for i in lines[3+j].split()[:nord_a+1] ]
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vec_b = [ float(i) for i in lines[3+type_num].split()[:nord_b+1] ]
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vec_c = []
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for j in range(type_num):
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vec_c += [ float(i) for i in lines[4+type_num+j].split()[:conv[nord_c]] ]
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return {
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'type_num' : type_num,
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'scale_k' : scale_k,
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'nord_a' : nord_a,
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'nord_b' : nord_b,
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'nord_c' : nord_c,
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'vec_a' : vec_a,
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'vec_b' : vec_b,
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'vec_c' : vec_c,
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}
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if __name__ == '__main__':
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import sys
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from ezfio import ezfio
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ezfio.set_file(sys.argv[1])
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jastrow_file = sys.argv[2]
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jastrow = import_jastrow(jastrow_file)
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print (jastrow)
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ezfio.set_jastrow_jast_type("Qmckl")
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ezfio.set_jastrow_jast_qmckl_type_nucl_num(jastrow['type_num'])
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charges = ezfio.get_nuclei_nucl_charge()
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types = {}
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k = 1
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for c in charges:
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if c not in types:
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types[c] = k
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k += 1
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type_nucl_vector = [types[c] for c in charges]
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print(type_nucl_vector)
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ezfio.set_jastrow_jast_qmckl_type_nucl_vector(type_nucl_vector)
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ezfio.set_jastrow_jast_qmckl_rescale_ee(jastrow['scale_k'])
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ezfio.set_jastrow_jast_qmckl_rescale_en([jastrow['scale_k'] for i in type_nucl_vector])
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ezfio.set_jastrow_jast_qmckl_aord_num(jastrow['nord_a'])
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ezfio.set_jastrow_jast_qmckl_bord_num(jastrow['nord_b'])
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ezfio.set_jastrow_jast_qmckl_cord_num(jastrow['nord_c'])
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ezfio.set_jastrow_jast_qmckl_c_vector_size(len(jastrow['vec_c']))
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ezfio.set_jastrow_jast_qmckl_a_vector(jastrow['vec_a'])
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ezfio.set_jastrow_jast_qmckl_b_vector(jastrow['vec_b'])
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ezfio.set_jastrow_jast_qmckl_c_vector(jastrow['vec_c'])
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