# Crystalline silicon
ndtset 5
gwpara  2

# Definition of the unit cell: fcc
acell 3*10.217         # This is equivalent to   10.217 10.217 10.217
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5
       0.5  0.5  0.0

# Definition of the atom types
ntypat 1           # There is only one type of atom
znucl 14         # The keyword "zatnum" 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              # Reduced coordinate of atoms
   0.0  0.0  0.0
   0.25 0.25 0.25

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 6         # Maximal kinetic energy cut-off, in Hartree
ecutwfn 6
ecuteps 2.1 

istwfk *1
nstep  50      # Maximal number of SCF cycles
diemac 12.0

# Dataset1: self-consistent calculation
# Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points,
ngkpt  2 2 2
nshiftk 1
shiftk 0.11 0.12 0.13  # These shifts will be the same for all grids

chksymbreak 0

# Definition of the SCF procedure
toldfe1  1.0d-6
prtden1 1

# Dataset2: definition of parameters for the calculation of the WFK file
iscf2    -2 # non self-consistency, read previous density file
getden2  -1
tolwfr2  1.0d-8  # it is not important as later there is a diago
nband2    35


# Dataset 3 BSE equation with Model dielectric function and Haydock (only resonant + W + v)
# Note that SCR file is not needed here
optdriver3 99
getwfk3  2
inclvkb3  2

bs_algorithm3      2      # Haydock
bs_haydock_niter3 200      # No. of iterations for Haydock
bs_exchange_term3  1
bs_coulomb_term3   21     # Use model W and full W_GG.
mdf_epsinf3        12.0
bs_calctype3       1      # Use KS energies and orbitals to construct L0
mbpt_sciss3          0.8 eV
bs_coupling3       0
bs_haydock_tol3 -0.001 0
bs_loband3         2 
nband3             8
bs_freq_mesh3 0 6 0.1 eV
bs_hayd_term3      0      # No terminator


# Preparation of interpolation
bs_interp_prep3    1

# Dataset 4: definition of parameters for the calculation of the WFK file
iscf4    -2 # non self-consistency, read previous density file
getden4   1
tolwfr4  1.0d-8  # it is not important as later there is a diago
nband4    35
ngkpt4   4 4 4
shiftk4  0.22 0.24 0.26

# Dataset 5 : Full BSE for comparison
optdriver5         99
getwfk5            4
inclvkb5           2
bs_algorithm5      2      # Haydock
bs_haydock_niter5  200    # No. of iterations for Haydock
bs_exchange_term5  1
bs_coulomb_term5   21     # Use model W and full W_GG.
mdf_epsinf5        12.0
bs_calctype5       1      # Use KS energies and orbitals to construct L0
mbpt_sciss5          0.8 eV
bs_coupling5       0
bs_haydock_tol5 -0.001 0
bs_loband5         2 
nband5             8
bs_freq_mesh5      0 6 0.1 eV
bs_hayd_term5      0      # No terminator

ngkpt5             4 4 4
nshiftk5           1
shiftk5            0.22 0.24 0.26

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t31.in, t32.in, t33.in, t34.in, t35.in
#%% [files]
#%% files_to_test = 
#%%  t31.out,               tolnlines = 20 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options =  -ridiculous;
#%%  t31o_DS3_EXC_MDF    ,  tolnlines = 800, tolabs = 0.5, tolrel = 4.0e-2, fld_options =  -ridiculous;
#%%  t31o_DS3_GW_NLF_MDF ,  tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options =  -ridiculous;
#%%  t31o_DS3_RPA_NLF_MDF,  tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options =  -ridiculous;
#%%  t31o_DS5_EXC_MDF    ,  tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options =  -ridiculous;
#%%  t31o_DS5_GW_NLF_MDF ,  tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options =  -ridiculous;
#%%  t31o_DS5_RPA_NLF_MDF,  tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options =  -ridiculous;
#%% [paral_info]
#%% max_nprocs = 1
#%% [shell]
#%% post_commands =
#%%  ww_cp t31o_DS2_WFK t32i_DS1_WFK;
#%%  ww_cp t31o_DS3_BSR t32i_DS1_BSR;
#%%  ww_cp t31o_DS4_WFK t32o_DS99_WFK;
#%%  ww_cp t31o_DS2_WFK t33i_DS1_WFK;
#%%  ww_cp t31o_DS3_BSR t33i_DS1_BSR;
#%%  ww_cp t31o_DS3_ABSR t33i_DS1_ABSR;
#%%  ww_cp t31o_DS3_BBSR t33i_DS1_BBSR;
#%%  ww_cp t31o_DS3_CBSR t33i_DS1_CBSR;
#%%  ww_cp t31o_DS4_WFK t33o_DS99_WFK;
#%%  ww_cp t31o_DS2_WFK t34i_DS1_WFK;
#%%  ww_cp t31o_DS3_BSR t34i_DS1_BSR;
#%%  ww_cp t31o_DS3_ABSR t34i_DS1_ABSR;
#%%  ww_cp t31o_DS3_BBSR t34i_DS1_BBSR;
#%%  ww_cp t31o_DS3_CBSR t34i_DS1_CBSR;
#%%  ww_cp t31o_DS4_WFK t34o_DS99_WFK;
#%%  ww_cp t31o_DS2_WFK t35i_DS1_WFK;
#%%  ww_cp t31o_DS3_BSR t35i_DS1_BSR;
#%%  ww_cp t31o_DS4_WFK t35o_DS99_WFK;
#%% [extra_info]
#%% authors = Y. Gillet
#%% keywords = NC, GW, BSE
#%% description = 
#%%   Silicon: Solution of the Bethe-Salpeter equation (BSE) with the interpolation technique
#%%   In t31, preparation, BSE equation with Model dielectric function and Haydock 
#%%   (only resonant + W + v), then full BSE
#%%   In t32, bs_interp_mode 1
#%%   In t33, bs_interp_mode 2
#%%   In t34, bs_interp_mode 3
#%%   In t35, Rohlfing-Louie
#%% topics = BSE
#%%<END TEST_INFO>