# Magnesium atom. acell much too small.
# Excited states computation

 ndtset    5

  nband1   1
 prtden1   1

   iscf2  -1
  nband2   10
 getden2   1
 getwfk2   1

   iscf3  -1
  nband3  10
 getden3   1
 getwfk3   1

# Test the selection of a smaller number of excitations
   iscf4  -1
  nband4  10
 getden4   1
 getwfk4   1
 td_maxene4   0.2

# Test the selection of a smaller number of excitations
   iscf5  -1
  nband5  10
 getden5   1
 getwfk5   1
 td_mexcit5   6




#Common
 kptopt 0

 nkpt  1    kptnrm  4
     kpt  0 0 0
     wtk  1

 acell 17.999   18   18.001
 boxcenter 3*0
 diemac 1.0d0   diemix 0.5d0
 ecut  3.5

 natom  1

 nstep 20
 nsym 8  ntypat  1
 occopt 1
 rprim 1 0 0  0 1 0  0 0 1
 symrel  1  0  0   0  1  0   0  0  1
        -1  0  0   0  1  0   0  0  1
         1  0  0   0 -1  0   0  0  1
        -1  0  0   0 -1  0   0  0  1
         1  0  0   0  1  0   0  0 -1
        -1  0  0   0  1  0   0  0 -1
         1  0  0   0 -1  0   0  0 -1
        -1  0  0   0 -1  0   0  0 -1
 tnons 24*0
 tolwfr 1.0d-16
 typat  1
 xcart  0 0 0  Angstrom
 znucl  12.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/12mg.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t69.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC, TDDFT
#%% authors = Unknown
#%% description = 
#%%   Excited states of the Mg atom, with (ixc=1, spin-polarized Teter functional).
#%%   Use the multi-dataset mode.
#%%   Can be compared with the results in Vasiliev et al, PRL 82, 1919 (1999).
#%%   With the values acell 18, ecut 3.5, nband2 10, the present
#%%   test generates KS diff=3.46eV, TDLDA(1S1P)=4.48eV, TDLDA(1S3P)=2.81eV
#%%   With the values acell 22, ecut 3.5, nband2 22, ABINIT 
#%%   generates KS diff=3.40eV , TDLDA(1S1P)=4.35eV, TDLDA(1S3P)=2.77eV
#%%   Vasiliev gets KS diff=3.39eV, TDLDA(1S1P)=4.34eV, TDLDA(1S3P)=2.79eV
#%% topics = TDDFT
#%%<END TEST_INFO>