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Commit 590d04f

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author
jojo
committed
typo fix
1 parent 3d1265a commit 590d04f

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gpu4pyscf/tdscf/ris.py

Lines changed: 4 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -551,7 +551,7 @@ def get_nto(self,state_id, save_fch=False, save_cube=False, save_h5=False, resol
551551
del_dm_in_fch(fchname=fchfilename,itype=1)
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log.info(f'nto_coeff saved to {fchfilename}')
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log.info('Please cite MOKIT: https://gitlab.com/jxzou/mokit')
554-
log.info(' save nto_coeff', cpu0)
554+
log.info(' save nto_coeff', *cpu0)
555555
if save_h5:
556556
cpu0 = log.init_timer()
557557

@@ -562,17 +562,17 @@ def get_nto(self,state_id, save_fch=False, save_cube=False, save_h5=False, resol
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f.create_dataset('dominant_weight', data=dominant_weight, dtype='f4')
563563
f.create_dataset('state_id', data=state_id, dtype='i4')
564564
log.info(f'nto_coeff saved to {h5filename}')
565-
log.info(' save nto_coeff', cpu0)
565+
log.info(' save nto_coeff', *cpu0)
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567567
if save_cube:
568568
cpu0 = log.init_timer()
569569
from pyscf.tools import cubegen
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'''save nto_coeff to cube file'''
571571
cubegen.orbital(self.mol, f'nto_coeff_{state_id}_hole.cube', nto_hole.get(), resolution=resolution)
572-
log.info(' save nto_coeff hole', cpu0)
572+
log.info(' save nto_coeff hole', *cpu0)
573573
cpu0 = log.init_timer()
574574
cubegen.orbital(self.mol, f'nto_coeff_{state_id}_electron.cube', nto_electron.get(), resolution=resolution)
575-
log.info(' save nto_coeff electron', cpu0)
575+
log.info(' save nto_coeff electron', *cpu0)
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577577
log.info(f'nto density saved to {f"nto_coeff_{state_id}_hole.cube"} and {f"nto_coeff_{state_id}_electron.cube"}')
578578

@@ -857,7 +857,6 @@ def get_Tpq(mol, auxmol, lower_inv_eri2c, C_p, C_q,
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858858
aux_coeff[aux_sorting] = tmp
859859
del tmp, aux_sorting
860-
# log.timer('aux_coeff', *cpu0)
861860
log.timer('before batching', *cpu0)
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863862
cpu00 = log.init_timer()

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