! Example: NH3, mos from qmcmol standard, 1s slaterized
!-----------------------------------------------------

! geometry
!---------
nuclei
 atom name = N1 symbol = N charge = 7 coordinates = (0.0, 0.0, 0.0)                 end_ato
 atom name = H2 symbol = H charge = 1 coordinates = (1.880718515, 0.0, 0.0)         end_ato
 atom name = H3 symbol = H charge = 1 coordinates = (-0.940359257, 1.628750011,0.0) end_ato
 atom name = H4 symbol = H charge = 1 coordinates = (-0.940359257,-1.628750011,0.0) end_ato
end_nuc
 

! electrons
!----------
elec                                           
charge=0                                       
alfa = 5
beta = 5
end_elec                                       

! basis and molecular orbitals from  qmcmol standard
!---------------------------------------------------
file name=nh3-ccpvtz-1sto-qmcmol.bas status=old action=read program=qmcmol type=epfs end_fil
file name=nh3-ccpvtz-1sto-qmcmol.mos status=old action=read program=qmcmol type=mos  end_fil

! prints the basis
!----------------
print
xpfs = cart
end_pri

! Wavefunction: 1 determinant RHF
!-------------------------------

wavefunction                                   
                                               
  configuration    ! # 1                       
    name = CONF_1                              
    print = false                              
    jastrow = none
    weight    = 1.0                            
                                               
    determinant                                
      alfa_orbitals = (1,2,3,4,5)
      beta_orbitals = (1,2,3,4,5)
      weight  = 1.
    end_det           

  end_conf                                     
                                               
end_wave                                       

!  where to read or write the walkers 
!------------------------------------
file name = nh3-ccpvtz-qmcmol.wlk-in type=walkers status = old action=read end_fil
file name = nh3-ccpvtz-qmcmol.wlk-out type=walkers status = unknown action=write end_fil

! number of walkers
!------------------
walkers number=1 end_walk


! prints some test values 
!------------------------
objects list=(mos_to_xpfs_c, mos_bywlk, det_alfa_bywlk, det_beta_bywlk,e_loc_kin_bywlk,e_loc_tot_bywlk) action=val end_obj



stop