Added script to import CHAMP Jastrow

scripts/import_champ_jastrow.py

@@ -0,0 +1,68 @@
+#!/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 = 0
+  for c in charges:
+    if c not in types:
+      types[c] = k
+      k += 1
+  type_nucl_vector = [types[c] for c in charges]
+  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'])
+

scripts/qp_import_trexio.py

@@ -142,7 +142,7 @@ def write_ezfio(trexio_filename, filename):
     try:
         basis_type = trexio.read_basis_type(trexio_file)
 
-        if basis_type.lower()[0] in ["g", "s"]:
+        if basis_type.lower() in ["gaussian", "slater"]:
             shell_num   = trexio.read_basis_shell_num(trexio_file)
             prim_num    = trexio.read_basis_prim_num(trexio_file)
             ang_mom     = trexio.read_basis_shell_ang_mom(trexio_file)