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https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
cleanup
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parent
38eb879ca0
commit
1a570c19f5
@ -37,57 +37,6 @@ def flatten(l):
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res.append(i)
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return res
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#def write_array_do(self,dir,fil,rank,dims,dim_max,dat):
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# if self.read_only:
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# self.error('Read-only file.')
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# l_filename = [ tempfile.mktemp(dir=dir.strip()), dir.strip()+'/'+fil+'.gz' ]
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# try:
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# file = StringIO.StringIO()
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# file.write("%3d\n"%(rank,))
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# for d in dims:
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# file.write("%20d "%(d,))
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# file.write("\n")
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#
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# dat = flatten(dat)
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# for i in range(dim_max):
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# file.write("%24.15E\n"%(dat[i],))
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# file.flush()
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# buffer = file.getvalue()
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# file.close()
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# file = GzipFile(filename=l_filename[0],mode='wb')
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# file.write(buffer.encode())
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# file.close()
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# os.rename(l_filename[0],l_filename[1])
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# except:
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# self.error("write_array_do",
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# "Unable to write "+l_filename[1])
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#def set_ao_two_e_ints_df_ao_integrals_complex(self,df_ao_integrals_complex):
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# rank = 5
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# dims = list(range(rank))
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# dims[0] = 2
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# dims[1] = self.ao_basis_ao_num_per_kpt
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# dims[2] = self.ao_basis_ao_num_per_kpt
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# dims[3] = self.ao_two_e_ints_df_num
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# dims[4] = self.nuclei_kpt_pair_num
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#
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# dim_max = 1
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# for d in dims:
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# dim_max *= d
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# self.acquire_lock('ao_two_e_ints_df_ao_integrals_complex')
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# try:
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# self.write_array_do(self.path_ao_two_e_ints,'df_ao_integrals_complex', rank,dims,dim_max,df_ao_integrals_complex)
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#
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def test_write_df_ao(rank,dims,dim_max,flatdata):
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with gzip.open('test_ao_df_ints.gz','w') as f:
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f.write(f'{rank:3d}\n'.encode())
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for d in dims:
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f.write(f'{d:20d} '.encode())
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f.write("\n".encode())
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for i in range(dim_max):
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f.write(f'{flatdata[i]:25.15E}\n'.encode())
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return
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def save_array_do(ezfioname,subdir,data,chunksize=16384):
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dims = list(reversed(data.shape))
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rank = len(dims)
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@ -105,15 +54,13 @@ def save_array_do(ezfioname,subdir,data,chunksize=16384):
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#f.write((chunksize*'{:24.15E}\n').format(*flatdata[i*chunksize:(i+1)*chunksize]).encode())
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#f.write(fmtstring.format(*flatdata[i*chunksize:(i+1)*chunksize]).encode())
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f.write((''.join("%24.15E\n" % xi for xi in flatdata[i*chunksize:(i+1)*chunksize])).encode())
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print(f'{i/(dim_max//chunksize):7.3f}% complete')
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print(f'{100.*i/(dim_max//chunksize):7.3f}% complete')
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rem = dim_max%chunksize
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if rem:
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f.write((rem*'{:24.15E}\n').format(*flatdata[-rem:]).encode())
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return
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def convert_mol(filename,qph5path):
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ezfio.set_file(filename)
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ezfio.set_nuclei_is_complex(False)
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