PTEROSOR/QuantumPackage
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cleanup

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This commit is contained in:
Kevin Gasperich 2022-04-15 17:06:09 -05:00 committed by Kevin Gasperich
parent 38eb879ca0
commit 1a570c19f5
1 changed files with 1 additions and 54 deletions
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55
bin/qp_convert_h5_to_ezfio
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@ -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)