# -------------------------------------------------------------------
# Argon - Test of Van der Waals dispersion potential with Becke-
# Jonhson damping (DFT-D3(BJ)) on dynamical matrix
# Test on FFC Argon
# DATASET 1: ground-state
# DATASET 2: computation of the dynamical matrix at G by DFPT
# DATASET 3: ground-state at k+(0,0,1/2)
# DATASET 4: computation of the dynamical matrix at (0,0,1/2) by DFPT
# DATASET 5: ground-state at k+(0,0,1/3)
# DATASET 6: computation of the dynamical matrix at (0,0,1/3) by DFPT
# --------------------------------------------------------------------


ndtset  4
ecut 3 # Must be increased for convergence purposes 
nstep 10
ecutsm 0.5
dilatmx 1.05
ixc 11
kptopt 3
# DATASET 1: ground-state computation
kptopt1   1
tolvrs1   1.0d-18

# DATASET 2: phonon computation at G by DFPT
rfphon2   1
rfatpol2   1 1
rfdir2   1 1 1
nqpt2   1
qpt2   0.0 0.0 0.0
getwfk2   1
kptopt2   2
tolvrs2   1d-16

#DATASET 3: ground-state at k+A
getden3  1
iscf3   -2
nqpt3    1
qpt3     0.0 0.0 0.5
nbdbuf3  2
tolwfr3  1.0d-24

# DATASET 4: phonon computation at A by DFPT
rfphon4   1
rfatpol4   1 1
rfdir4  1 1 1
nqpt4   1
qpt4   0.0 0.0 0.5
getwfk4   1
#getwfq4   3
getwfq_filepath4 "t98o_DS3_WFQ"
kptopt4   3
tolvrs4   1d-16

#DATASET 5: ground-state at k+(0,0,1/3)
getden5  1
iscf5   -2
nqpt5    1
qpt5     0.0 0.0 1/3
nbdbuf5  2
tolwfr5  1.0d-24


# DATASET 6: phonon computation at (0,0,1/3) by DFPT
rfphon6   1
rfatpol6   1 1
rfdir6  1 1 1
nqpt6   1
qpt6   0.0 0.0 1/3
getwfk6   1
#getwfq6   5
getwfq_filepath6 "t98o_DS5_WFQ"
kptopt6   3
tolvrs6   1d-16

nband 10
nbdbuf 2

acell 3*10.4388809485E+00
rprim 0 0.5 0.5
      0.5 0 0.5
      0.5 0.5 0

ntypat  1
znucl 18
natom 1
typat  1*1
xred
      0.0 0.0 0.25

ngkpt  3*3 # Must be much increased for convergence purposes
nshiftk 4
shiftk  0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
diemac 3

# vdW DFT-D input variables
vdw_xc 7  # Activate DFT-D3(BJ)
vdw_tol 1d-10 # Tolerance on the pair-wise term

 pp_dirpath "$ABI_PSPDIR"
 pseudos "18ar.revpbe"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t98.out, tolnlines = 8, tolabs = 1.0e-05, tolrel = 1.0e-06, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = B. VAN TROEYE
#%% keywords = DFPT, VDW, DFT-D3(BJ)
#%% description = 
#%%   Computation of the dynamical matrix at different q-vector including
#%%   vdW-DFT-D3 corrections with Becke-Jonhson damping (DFT-D3(BJ))
#%%   Only the pair-wise is computed (3-body term not implemented)
#%%   In this test the following properties are thus tested: contribution
#%%   to the energy and to the stress of DFT-D3(BJ) as well as 
#%%   the contribution to the dynamical matrix
#%% topics = vdw
#%%<END TEST_INFO>