# Crystalline diamond : computation of the total energy

ndtset 2         # Two datasets : 1) LDA 2) PBE0
#iomode 1     # HF does not support MPI-IO!!

#Definition of the unit cell
acell 3*6.740652601    # Data from PRB 48, 5058
rprim  0.0  0.5  0.5   # In tutorials 1 and 2, these primitive vectors 
       0.5  0.0  0.5   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1 
       0.5  0.5  0.0   # that is, the default.

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl  6          # The keyword "znucl" refers to the atomic number of the 
                  # possible type(s) of atom. The pseudopotential(s) 
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Silicon.
                         

#Definition of the atoms
natom 2           # There are two atoms
typat 1 1         # They both are of type 1, that is, Silicon.
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   1/4  1/4  1/4  # Triplet giving the REDUCED coordinate of atom 2.
                  # Note the use of fractions (remember the limited 
                  # interpreter capabilities of ABINIT)

#Definition of the planewave basis set
ecut 10.0         # Maximal kinetic energy cut-off, in Hartree
ixc 11
#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt 3 3 3       # This is a 3x3x3 grid based on the primitive vectors
nshiftk 1         # of the reciprocal space 
shiftk 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 20          # Maximal number of SCF cycles
toldfe1 1.0d-12
toldfe2 1.0d-7     # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total energy 
                  # differ by less than toldfe (in Hartree) 
diemac 12.0  

#Definition of the Hartree-Fock calculation
ixc2 40           # Calculation with PBE0 functional
getwfk2 -1        # Start from previous LDA wavefunctions to ease convergence

#Parameters for parallelization with Hartree-Fock
npkpt2 2           # Number of processors for k-point parallelization
nphf2  2           # Number of processors for occupied states parallelization
                   # The calculation thus requires npkpt*nphf processors.

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% need_cpp_vars = !HAVE_NETCDF_DEFAULT, !HAVE_MPI_IO_DEFAULT
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 4
#%% max_nprocs = 4
#%% [NCPU_4]
#%% files_to_test = t93_MPI4.out, tolnlines=9, tolabs=1.000e-08, tolrel=2.000e-02
#%% [extra_info]
#%% authors = C. Martins
#%% keywords = HF
#%% description = 
#%%   Test of HF in parallel. 
#%%   NB: HF does not support MPI-IO. gmatteo will add support for HDF5 when this test
#%%   will succeed with MPI-IO. For the time being, this test is disabled when we are in netcdf mode.
#%% topics = Hybrids
#%%<END TEST_INFO>