# Test for the calculation of effective mass tensor in Ge.
# Tensor is calculated for the first valence band 
# (which is nondegenerate) at \Gamma.

ndtset  9

# Ground state calculation
  kptopt1   1
  ngkpt1    4 4 4
  nshiftk1  1
  shiftk1   0. 0. 0.
  tolvrs1   1.0d-25
  nband1    6

  # Restore the default parameters for the ground state part,
  # i.e. override the common parameters defined for the effective mass datasets.
  tolwfr1   0.0d0
  rfelfd1   0
  getden1   0
  getwfk1   0
  nkpt1     0
  efmas1    0

# WFK calc. at requested k-point

  iscf2    -2
  
  #Restore the default parameters for the WFK part...
  rfelfd2   0
  getwfk2   0
  efmas2    0

# Response Function calculation : d/dk
  rfelfd         2             # Activate the calculation of the d/dk perturbation (required for effective mass calc.)

  getden         1
  getwfk         2

  kptopt         0             # K-points can be specified in any way one want, they just need to be present in the 
  nkpt           1             # ground state calc. too.
  kpt            0.00 0.00 0.00

  tolwfr         1.0d-25       # Must use tolwfr for non-self-consistent calculations.

  efmas          1             # Triggers the calculation of effective mass tensors for the specified k-points.
  efmas_bands    5 5           # The bands for which the effective mass tensors will be computed.
  efmas_ntheta   100           # If a band is degenerate, the number of points with which the angular integrals will be performed to compute the 'transport equivalent mass tensor' and the average effective mass.

# WARNING : Degenerate bands can only be treated at their extrema. The code will print and error and stop otherwise. 

  # Dataset 3 is just the first conduction band at gamma, so there is nothing more to specify for that dataset.
  # However, we choose to specify directions in reduced coordinates along which we want the scalar effective mass to be computed. 
  efmas_calc_dirs3 2
  efmas_n_dirs3    1
  efmas_dirs3      0 1 1 # x direction

  # Dataset 4 is just the first conduction band at gamma, in 2D.
  efmas_dim4     2

  # Dataset 5 is the last valence band at gamma. This band is degenerate, which triggers additional computations.
  efmas_bands5   4 4
  # And we request the scalar effective mass along a direction in cartesian coordinates
  efmas_calc_dirs5 1
  efmas_n_dirs5    3
  efmas_dirs5      1 0 0 # x
                   1 1 1
                   1 1 0
  
  # Dataset 6 is the last valence band at gamma in 2D. 
  efmas_bands6   4 4
  efmas_dim6     2
  
  # Dataset 7 is the last valence band at gamma in 1D. 
  efmas_bands7   4 4
  efmas_dim7     1
  
  # Dataset 8 & 9 is the first conduction band at k-point 0.25 0.00 0.00 (reduced coordinates). We can calculate at that non-extremal point because the band is nondegenerate.
  kpt8           0.25 0.00 0.00
  iscf8         -2
  rfelfd8        0
  getwfk8        0
  efmas8         0

  kpt9           0.25 0.00 0.00
  getwfk9        8
  # And, why not, we request the scalar effective mass along a direction in spherical coordinates
  efmas_calc_dirs9 3
  efmas_n_dirs9    2
  efmas_dirs9      90 0 # x
                   45 45 


#######################################################################
#Common input variables

#Definition of unit cell.
acell  3*10.6919045990283
rprim  0.0  0.5  0.5
       0.5  0.0  0.5
       0.5  0.5  0.0

#Definition of the atom types
ntypat 1
znucl 32

#Definition of the atoms
natom 2
typat 1 1
xred
   0.0  0.0  0.0
   0.25 0.25 0.25

#Number of band
nband  11

#Definition of the planewave basis set
 ecut    5.0
 ecutsm  0.1

#Definition of the SCF procedure
nstep 100              # Maximal number of SCF cycles

 pp_dirpath "$ABI_PSPDIR"
 pseudos "32ge_lda.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [shell] 
#%% post_commands = 
#%% [files]
#%% files_to_test = 
#%%   t80.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = J. Laflamme Janssen
#%% keywords = DFPT
#%% description = 
#%%  Germanium.
#%%  Germanium effective mass tensor at \Gamma and 0.25 0.00 0.00. 
#%% topics = EffectiveMass
#%%<END TEST_INFO>