LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Code Issues Releases Wiki Activity

qp -> qmcpack support now more than 64 MO for the det representation

Browse Source
This commit is contained in:
TApplencourt 2016-02-08 14:39:23 +01:00
parent 8c5338a081
commit 7c91cfbe52
1 changed files with 18 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

27
plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
View File

@ -258,9 +258,7 @@ def print_mo_coef(mo_coef_block, l_l_sym):
mo_coef = ezfio.get_mo_basis_mo_coef() mo_coef = ezfio.get_mo_basis_mo_coef()
mo_coef_phase = mo_coef mo_coef_transp = zip(*mo_coef)
mo_coef_phase_order = mo_coef_phase
mo_coef_transp = zip(*mo_coef_phase_order)
mo_coef_block = chunked(mo_coef_transp, 4) mo_coef_block = chunked(mo_coef_transp, 4)
print_mo_coef(mo_coef_block, l_l_sym_ordered) print_mo_coef(mo_coef_block, l_l_sym_ordered)
@ -336,14 +334,25 @@ psi_coef = ezfio.get_determinants_psi_coef()[0]
for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det): for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef, psi_det):
print c print c
for det in l_det_bit_alpha:
bin_det_raw = "{0:b}".format(det)[::-1] bin_det = ""
bin_det = bin_det_raw + "0" * (mo_num - len(bin_det_raw)) for i,int_det in enumerate(l_det_bit_alpha):
bin_det_raw = "{0:b}".format(int_det)[::-1]
if mo_num - 64*(i+1) > 0:
bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
else:
bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
print bin_det print bin_det
for det in l_det_bit_beta: bin_det = ""
bin_det_raw = "{0:b}".format(det)[::-1] for i,int_det in enumerate(l_det_bit_beta):
bin_det = bin_det_raw + "0" * (mo_num - len(bin_det_raw)) bin_det_raw = "{0:b}".format(int_det)[::-1]
if mo_num - 64*(i+1) > 0:
bin_det += bin_det_raw + "0" * (64*(i+1) - len(bin_det_raw))
else:
bin_det += bin_det_raw + "0" * (mo_num-64*i - len(bin_det_raw))
print bin_det print bin_det
print "" print ""