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

scripts/generate_h_apply.py

@@ -206,7 +206,7 @@ class H_apply(object):
       do k=1,N_st
         write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') &
                  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
          pt2_old(k) = pt2(k)
       enddo

scripts/qp_set_frozen_core.py

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

src/CISD_SC2_selected/cisd_sc2_selection.irp.f

@@ -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)_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)
-    print*,'degree of excitation of such determinant : ',degree
+    print*,'Degree of excitation of this determinant : ',degree
     
    enddo
-  print*,'coucou'
   endif
   call save_wavefunction
   deallocate(pt2,norm_pert,H_pert_diag)

src/Full_CI/options.irp.f

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