mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 04:33:41 +02:00
cleanup
This commit is contained in:
parent
38eb879ca0
commit
1a570c19f5
@ -37,57 +37,6 @@ def flatten(l):
|
|||||||
res.append(i)
|
res.append(i)
|
||||||
return res
|
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):
|
def save_array_do(ezfioname,subdir,data,chunksize=16384):
|
||||||
dims = list(reversed(data.shape))
|
dims = list(reversed(data.shape))
|
||||||
rank = len(dims)
|
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((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(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())
|
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
|
rem = dim_max%chunksize
|
||||||
if rem:
|
if rem:
|
||||||
f.write((rem*'{:24.15E}\n').format(*flatdata[-rem:]).encode())
|
f.write((rem*'{:24.15E}\n').format(*flatdata[-rem:]).encode())
|
||||||
return
|
return
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
def convert_mol(filename,qph5path):
|
def convert_mol(filename,qph5path):
|
||||||
ezfio.set_file(filename)
|
ezfio.set_file(filename)
|
||||||
ezfio.set_nuclei_is_complex(False)
|
ezfio.set_nuclei_is_complex(False)
|
||||||
|
Loading…
Reference in New Issue
Block a user