# single H atom, test of fftalg and istwfk

 ndtset 21  getwfk 1

fftalg1  112    istwfk1  2   getwfk1 0
fftalg2  112    istwfk2  1
fftalg3  111    istwfk3  1
fftalg4  111    istwfk4  2
fftalg5  110    istwfk5  2
fftalg6  110    istwfk6  1
fftalg7  100    istwfk7  1
fftalg8  112    istwfk8  2   nstep8  0
fftalg9  112    istwfk9  1   nstep9  0
fftalg10 400    istwfk10 1
fftalg11 401    istwfk11 1
fftalg12 402    istwfk12 1
fftalg13 410    istwfk13 2
fftalg14 411    istwfk14 2
fftalg15 412    istwfk15 2
fftalg16 400    istwfk16 2
fftalg17 401    istwfk17 2
fftalg18 402    istwfk18 2
fftalg19 410    istwfk19 1
fftalg20 411    istwfk20 1
fftalg21 412    istwfk21 1


acell 3*10
diemac 1.0d0
diemix 1.0d0
#ecut 2.0  # ngfft is odd in case ecut 2.0, this is useful for testing
 ecut 5
intxc 1

 kptopt 0

kpt 3*0
natom 1
nband 1
nkpt 1
nline 3
nstep 20
nsym 1
ntypat 1
rprim 1 0 0 0 1 0 0 0 1
tolwfr 1.0d-14
typat 1
xred 3*0
wtk 1 znucl 1

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t87.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   H atom (spin-unpolarized in a medium size cubic box, k=0 0 0 similar to test 1 of fast)
#%%   Using multi-dataset mode, examine the following combinations of
#%%   fftalg and istwfk : (112,2),(112,1),(111,1),(111,2),(110,2),(110,1),
#%%   (100,1), then compute the energy with nstep=0 for (112,2) and (112,1).
#%%   Then again SCF test for (400,1), (401,1), (402,1).
#%%   For the second dataset, reads the wavefunctions of the first dataset.
#%% topics = multidtset
#%%<END TEST_INFO>