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Added -q to qp_set_frozen_core

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This commit is contained in:
Anthony Scemama 2016-09-09 19:31:30 +02:00
parent c510c04581
commit 5e7d914f4d
2 changed files with 6 additions and 2 deletions
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2
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -36,7 +36,7 @@ program fci_zmq
print*,'Beginning the selection ...'
E_CI_before = CI_energy
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_st))) > pt2_max) )
n_det_before = N_det
call ZMQ_selection(max(1024-N_det, N_det), pt2)

6
scripts/qp_set_frozen_core.py
View File

@ -19,9 +19,13 @@ for charge in ezfio.nuclei_nucl_charge:
mo_tot_num = ezfio.mo_basis_mo_tot_num
if len(sys.argv)>2:
if sys.argv[2] == '-q':
print nb
sys.exit(0)
if nb == 0:
os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) )
else:
os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )