# Exercise the parallel IO routines for GS + DFPT calculations without DDK 

#iomode 1
#iomode 3
#ngfft 24 24 24

ndtset 3

# Dataset 1 GS with paral_kgb == 1 and MPI-FFT.
paral_kgb1 1
npband1 2 npkpt1 1 npfft1 2
tolwfr1 1e-12
nqpt1   0          # Cancel default

nqpt  1
qpt   0.00000000E+00  0.00000000E+00  0.00000000E+00

# Dataset 2: Response function calculation of Q=0 phonons
rfphon2   1        # Do phonon response
rfatpol2  1 2      # Treat displacements of all atoms
rfdir2   1 1 1     # Do all directions (symmetry will be used)
getwfk2  1         # Use GS wave functions from dataset 1
kptopt2  2         # Use time-reversal symmetry for k-points
toldfe2 1d-10

# Dataset 3: Restart Response calculation from previous wavefunctions.
rfphon3   1        # Do phonon response
rfatpol3  1 2      # Treat displacements of all atoms
rfdir3   1 1 1     # Do all directions (symmetry will be used)
getwfk3   1        # Use GS wave functions from dataset 1
get1wf3  -1        # Use DFPT wave functions from dataset 3
kptopt3  2         # Use time-reversal symmetry for k-points
toldfe3 1d-10

# SCF parameters
ecut 15. 
nband 12 
diemac 12.0d0  

kptrlatt 4 0 0 0 4 0 0 0 4
nshiftk 4 
shiftk 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2

# Unit cell
acell 3*7.0
rprim 0.0 0.5 0.5
      0.5 0.0 0.5
      0.5 0.5 0.0
xred 0.0  0.0  0.0
     0.25 0.25 0.25
znucl 6

ntypat 1 
typat  1 1  
natom 2

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/6c.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 4
#%% max_nprocs = 4
#%% [NCPU_4]
#%% files_to_test=t51_MPI4.out, tolnlines=2, tolabs=1.1e-8, tolrel=5e-4
#%% [extra_info]
#%% keywords = NC, DFPT
#%% authors = M. Giantomassi
#%% description = 
#%%   C-diamond, Bulk, 2 atoms, NC pseudopotentials.
#%%   Test the IO routines for a typical DFPT calculation
#&&   Use paral_kgb==1 in the GS part in band-fft mode.
#&&   Read the WFK part to perform phonon calculations at Gamma.
#&&   Output the 1st order wavefunction file in parallel and read it in the last dataset
#%%<END TEST_INFO>