mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
70 lines
2.2 KiB
Python
70 lines
2.2 KiB
Python
#!/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_j2e_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'])
|
|
|