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Better estimated PT2

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This commit is contained in:
Anthony Scemama 2015-03-16 18:30:38 +01:00
parent a4593d7e17
commit 3515cf953b
3 changed files with 3 additions and 2 deletions
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2
scripts/generate_h_apply.py
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@ -198,7 +198,7 @@ class H_apply(object):
do k=1,N_st do k=1,N_st
write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') & write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') &
i_generator, norm_psi(k), delta_pt2(k), pt2(k), & i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
pt2(k)/norm_psi(k), & pt2(k)/(norm_psi(k)*norm_psi(k)), &
wall_1-wall_0 wall_1-wall_0
pt2_old(k) = pt2(k) pt2_old(k) = pt2(k)
enddo enddo

2
scripts/qp_set_frozen_core.py
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@ -20,7 +20,7 @@ for charge in ezfio.nuclei_nucl_charge:
mo_tot_num = ezfio.mo_basis_mo_tot_num mo_tot_num = ezfio.mo_basis_mo_tot_num
if nb == 0: if nb == 0:
os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(1, mo_tot_num, sys.argv[1]) ) os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) )
else: else:
os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) ) os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )

1
src/Full_CI/options.irp.f
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@ -28,5 +28,6 @@ T.set_doc ( """The selection process stops when the energy ratio variation
is equal to var_pt2_ratio""" ) is equal to var_pt2_ratio""" )
T.set_ezfio_name( "var_pt2_ratio" ) T.set_ezfio_name( "var_pt2_ratio" )
print T print T
END_SHELL END_SHELL