# Exercise IO routines in parallel with different combination 
# of parameters in the GS eigensolvers
# similar to t26.in but with NC pseudopotentials

#use_slk 1
#iomode 1

ngfft 24 24 24
getwfk -1
paral_kgb 1

# Test the prt* variables used in outscf.
prtden 1
prtpot 1 
prtgeo 1 
#prtdos 1
#prtstm 1
prt1dm 1
prtvha 1
prtvhxc 1
prtvxc 1
prtnabla 1
#prtefg 1
prtvpsp 1
prtvclmb 1
#prtfc 1      Only PAW
#prtkden 1
#prtelf 1
#prtgden 1
#prtlden 1

ndtset 6

# Dataset 1
# Output the GS WFK with MPI-FFT.
npband1 1 npkpt1 2 npfft1 2
prtdos1 3

# Dataset 2
# Read the previous GS WFK. Use MPI-FFT but with different number of procs
npband2 1 npkpt2 1 npfft2 4
prtdos2 3

# Dataset 3
# Read the previous GS WFK in band-only mode.
npband3 4 npkpt3 1 npfft3 1

# Dataset 4
# Read the previous DEN file in band-fft mode
getwfk4 0
getden4 -1
npband4 2 npkpt4 1 npfft4 2
nstep4 11

# Dataset 5
# Read previous WFK file with the simple band-by-band CG solver.
paral_kgb5 0 
iomode5 0  # CG with MPI-IO is buggy!
nstep5 1   # Only one step, as WFK are read from previous dataset.

# Dataset 6
# Read previous WFK file and DEN file with interpolation of rhor(r)
ngfft6 32 32 32
getden6 -1
npband6 1 npkpt6 1 npfft6 4
getwfk6 1

# SCF parameters
ecut 25. 
nband 12 
diemac 12.0d0  

occopt 7  
tsmear 0.001
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
tolwfr 1d-20

# 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 "C.psp8"

# This test is disabled on abiref_gnu_9.2_openmpi, because a problem with SIGFPE is triggered inside the MPI layer (MPI_ALLREDUCE) when input arrays are not initialized with zeros.
# MPI_SUM may overflow depending on the (random) memory chunks returned by C malloc. See several Gitlab comments from Matteo about this problem.
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% exclude_builders = abiref_gnu_9.2_openmpi
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 4
#%% max_nprocs = 4
#%% [NCPU_4]
#%% files_to_test=
#%%    t27_MPI4.out, tolnlines=11, tolabs=2.0e-7, tolrel=1.0;
#%%    t27_MPI4o_DS1_DOS_AT0001, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous;
#%%    t27_MPI4o_DS2_DOS_AT0001, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous;
#%% [extra_info]
#%% keywords = NC, PSP8
#%% authors = M. Giantomassi
#%% description = 
#%%   C-diamond, Bulk, 2 atoms, with NC pseudo generated with oncvps-3.2.3.
#%%   Test the IO routines with paral_kgb in [1, 0] and different combinations
#%%   of parameters (npfft, npband, npkpt).
#%%   Test also prtdos (PJDOS) in parallel with MPI-FFT.
#%%   Similar to t26.in
#%%<END TEST_INFO>