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qp2/scripts/import_champ_jastrow.py
Anthony Scemama 145e18f394
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Fixed openmp bug
2023-09-26 18:39:13 +02:00

70 lines
2.2 KiB
Python
Executable File

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