LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-04-26 02:04:45 +02:00
Code Releases Activity

better progress output

Browse Source
This commit is contained in:
Kevin Gasperich 2023-09-22 13:12:17 -05:00
parent a25c4f040a
commit 3c1951b4e2
1 changed files with 3 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
bin/qp_convert_h5_to_ezfio
View File

@ -150,6 +150,7 @@ def flatten(l):
return res
def save_array_do(ezfioname,subdir,data,chunksize=16384):
print(f'writing {ezfioname}/{subdir}')
dims = list(reversed(data.shape))
rank = len(dims)
flatdata = data.reshape(-1)
@ -166,7 +167,7 @@ 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'{100.*i/(dim_max//chunksize):7.3f}% complete')
print(f'{100.*i/(dim_max//chunksize):7.3f}% complete',end='\r')
rem = dim_max%chunksize
if rem:
f.write((rem*'{:24.15E}\n').format(*flatdata[-rem:]).encode())
@ -1126,6 +1127,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
# dfao_cmplx0 = np.stack((dfao_re0,dfao_im0),axis=-1).tolist()
# ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_cmplx0)
#dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist()
print('reading ao_two_e_ints/df_ao_integrals')
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()]
save_array_do(filename,'ao_two_e_ints/df_ao_integrals_complex',dfao_reim)
#ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_reim)