From 1a570c19f5c578c2b9525c606477f71b2230407a Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Fri, 15 Apr 2022 17:06:09 -0500
Subject: [PATCH] cleanup

---
 bin/qp_convert_h5_to_ezfio | 55 +-------------------------------------
 1 file changed, 1 insertion(+), 54 deletions(-)

diff --git a/bin/qp_convert_h5_to_ezfio b/bin/qp_convert_h5_to_ezfio
index 49e034b4..f980317b 100755
--- a/bin/qp_convert_h5_to_ezfio
+++ b/bin/qp_convert_h5_to_ezfio
@@ -37,57 +37,6 @@ def flatten(l):
             res.append(i)
     return res
 
-#def write_array_do(self,dir,fil,rank,dims,dim_max,dat):
-#  if self.read_only:
-#    self.error('Read-only file.')
-#  l_filename = [ tempfile.mktemp(dir=dir.strip()), dir.strip()+'/'+fil+'.gz' ]
-#  try:
-#    file = StringIO.StringIO()
-#    file.write("%3d\n"%(rank,))
-#    for d in dims:
-#      file.write("%20d "%(d,))
-#    file.write("\n")
-#
-#    dat = flatten(dat)
-#    for i in range(dim_max):
-#      file.write("%24.15E\n"%(dat[i],))
-#    file.flush()
-#    buffer = file.getvalue()
-#    file.close()
-#    file = GzipFile(filename=l_filename[0],mode='wb')
-#    file.write(buffer.encode())
-#    file.close()
-#    os.rename(l_filename[0],l_filename[1])
-#  except:
-#    self.error("write_array_do",
-#      "Unable to write "+l_filename[1])
-
-#def set_ao_two_e_ints_df_ao_integrals_complex(self,df_ao_integrals_complex):
-#  rank = 5
-#  dims = list(range(rank))
-#  dims[0] = 2
-#  dims[1] = self.ao_basis_ao_num_per_kpt
-#  dims[2] = self.ao_basis_ao_num_per_kpt
-#  dims[3] = self.ao_two_e_ints_df_num
-#  dims[4] = self.nuclei_kpt_pair_num
-#
-#  dim_max = 1
-#  for d in dims:
-#    dim_max *= d
-#  self.acquire_lock('ao_two_e_ints_df_ao_integrals_complex')
-#  try:
-#   self.write_array_do(self.path_ao_two_e_ints,'df_ao_integrals_complex', rank,dims,dim_max,df_ao_integrals_complex)
-#
-def test_write_df_ao(rank,dims,dim_max,flatdata):
-    with gzip.open('test_ao_df_ints.gz','w') as f:
-        f.write(f'{rank:3d}\n'.encode())
-        for d in dims:
-            f.write(f'{d:20d} '.encode())
-        f.write("\n".encode())
-        for i in range(dim_max):
-            f.write(f'{flatdata[i]:25.15E}\n'.encode())
-    return
-
 def save_array_do(ezfioname,subdir,data,chunksize=16384):
     dims = list(reversed(data.shape))
     rank = len(dims)
@@ -105,15 +54,13 @@ def save_array_do(ezfioname,subdir,data,chunksize=16384):
             #f.write((chunksize*'{:24.15E}\n').format(*flatdata[i*chunksize:(i+1)*chunksize]).encode())
             #f.write(fmtstring.format(*flatdata[i*chunksize:(i+1)*chunksize]).encode())
             f.write((''.join("%24.15E\n" % xi for xi in flatdata[i*chunksize:(i+1)*chunksize])).encode())
-            print(f'{i/(dim_max//chunksize):7.3f}% complete')
+            print(f'{100.*i/(dim_max//chunksize):7.3f}% complete')
         rem = dim_max%chunksize
         if rem:
             f.write((rem*'{:24.15E}\n').format(*flatdata[-rem:]).encode())
     return
 
 
-
-
 def convert_mol(filename,qph5path):
     ezfio.set_file(filename)
     ezfio.set_nuclei_is_complex(False)