#################################################################
# Automatic test for ABINIT:                                    #
#    Test following variables:                                  #
#        - irdden  : read density from test v5#39               #
#        - prtdosm : printing of m-decomposed LDOS              #
#                                                               #
# Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009 #
#################################################################

#Tested input keywords
     irdden  1                  # Read input density
    prtdosm  1                  # print m-decomposed LDOS
     natsph  1                  # on first atom using PAW radius
     iatsph  1                  #
#Unit cell
      acell  3*5.42
    chkprim  0                  # 0: do not check if uc primitive
      rprim  1.00 0.00 0.00
             0.00 1.00 0.00
             0.00 0.00 1.00

#Spin polarization
      nsppol  2                    #1 unpolarized / 2 polarized

#Definition of the atom types
     ntypat  1
      znucl  26

#Definition of the atoms
      natom  2
      typat  2*1                 # atomic types
       xred
             0.0 0.0 0.0
             0.5 0.5 0.5
       ecut  8                   # Energy cutoff
  pawecutdg  20                  # pawecutdg > 2*ecut
      nband  25                  # Fe_2 minband=17

#Definition of the SCF procedure
      nstep  10                  # max  number SCF cycles
     tolwfr  10d-12
       iscf  -3

#Definition of the k-point grid
     kptopt  1                    # 1:  automatic generation of k points
      ngkpt  3 3 3                # n x n x n
    nshiftk  1
     shiftk  0.5 0.5 0.5

#Smearing
     occopt  4
     tsmear  0.05 eV

#DFT+U
    usepawu  1                    # 1 at lim dble cnt / 2 rnd m fld dle cnt
      lpawu  2                    # ang moments corrrected
  dmatpuopt  4                    # normalization of occupation operator and hamiltonian

#Save disk space & Miscelaneous
     prteig  0
     prtden  0
      prtwf  0
     prtdos  3                    # Mandatory with prtdosm=1

# print PROCAR file vasp format for projections on atomic like orbitals
# uses prtdos 3 fractions
  prtprocar  2


 pp_dirpath "$ABI_PSPDIR"
 pseudos "26fe.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t38.in, t39.in, t40.in
#%% [files]
#%% files_to_test = 
#%%   t40.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options =  -ridiculous;
#%%   t40o_DOS_AT0001, tolnlines = 48, tolabs = 3.000e+01, tolrel = 1.1e-01, fld_options = -ridiculous
# for the moment do not test PROCAR file - this version depends on the wave function phase with arbitrary sign
#   PROCAR_0000, tolnlines = 0, tolabs = 1.000e-03, tolrel = 1.000e-03, fld_options = -ridiculous
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW
#%% description = 
##%%  Test of irdden and prtdosm input keyword.
#%%   Density from test 38 is read; then a non self-consistent calculation
#%%   is done and the m-decomposed LDOS on the first atom is printed out.
#%%   The BCC structure is slightly distorted, in order to decrease the symmetry and the degeneracies, and allow better portability.
#%%   (perhaps PROCAR file could be tested again).
#%% topics = DFT+U
#%%<END TEST_INFO>