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Merge branch 'master' of https://github.com/LCPQ/quantum_package

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This commit is contained in:
Manu 2015-03-18 11:35:39 +01:00
commit f5315414b0
4 changed files with 5 additions and 5 deletions
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2
scripts/generate_h_apply.py
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@ -206,7 +206,7 @@ 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]) )

5
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -93,12 +93,11 @@ program cisd_sc2_selected
print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i) print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i)
print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i) print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i)
print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i)) print*,'Largest coefficient of the state : ',dabs(psi_coef(imax,i))
call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int) call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
print*,'degree of excitation of such determinant : ',degree print*,'Degree of excitation of this determinant : ',degree
enddo enddo
print*,'coucou'
endif endif
call save_wavefunction call save_wavefunction
deallocate(pt2,norm_pert,H_pert_diag) deallocate(pt2,norm_pert,H_pert_diag)

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