# BeH TDDFT calculation

 ndtset  4

# Type of molecules to be studied
 natom     2
 ntypat    2
 typat     1 2
 znucl     1 4
 nsppol    2    spinmagntarget 1.0d0

# Primitive cell choosed and position of atoms inside it
 acell      14 14 14
 xcart      5.7193832970E+00  8 8
            8.2806553486E+00  8 8
 chksymtnons 0

 # Parameters for the SCF calculation
 ecut      8
 nstep     14
 ixc       1

# It's an isolated system so nkpt=1, other thinghs I took from
# the tutorial
  kptopt 0
 nkpt      1
 diemac    1.5
 diemix    0.5

#Parameters for several datasets (but not all)
 #mkmem     1
 nband    20
 getden    1
 getwfk    2
 tolwfr   1.0d-9

# First step.
# Calculation of ground state.
 tolwfr1   1.0d-15
 nband1    3
 prtden1   1
 getden1   0
 getwfk1   0

# Second step.
# Non-SCF Calculation of a larger number of states
 iscf2     -2
 getwfk2    0

# TDDFT excitation mkmem=1
 iscf3    -1

# TDDFT excitation mkmem=0
 iscf4    -1
 #mkmem4    0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/1h.pspnc, PseudosTM_pwteter/4be.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t62.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = D. Sangalli
#%% keywords = 
#%% description = 
#%%   BeH spin-polarized, in a supercell
#%%   Test the spin-polarized TDDFT implementation.
#%%   nband 20 , ecut 8 , acell 14 14 14 .
#%%   For the first two excitations, one finds :
#%%   2.40967E+00 eV , doubly degenerate  (Pi excitation)
#%%   3.94165E+00 eV  (Sigma+ excitation)
#%%   They come mainly from the 2nd occupied Kohn-Sham state, spin up.
#%%   The third excitation, at 5.11592E+00 eV (Sigma+ excitation) comes mainly from
#%%   the 1st occupied Kohn-Sham state, spin down.
#%%   Then, come excitations that are in the continuum, or close to it
#%%   (depending on the parameters of the calculation), so, harder to converge,
#%%   In order to have a calculation converged
#%%   at the level of 0.1 eV, one needs parameters like
#%%   nband 40 , ecut 10 , acell 30.
#%%   In that case, the three above-mentioned excitations become
#%%   2.388 eV (Pi), 4.432 eV (Sigma+), 5.357 eV (Sigma+).
#%%   In this case, the latter is no more the third excitation, as other ones,
#%%   coupled to the vacuum have a lower energy.
#%%   These numbers can be compared to the values given by
#%%   J. Guan, ME Casida, DR Salahub, J. of Mol. Structure - Theochem 527,
#%%   229, Sp. Iss. SI (2000) :
#%%   2.391 eV (1Pi), 4.593 eV (2Sigma+), 5.418 eV (5Sigma+),
#%%   and to the experimental values (see the above paper)
#%%   2.56 eV/2.484 eV , 5.51 eV , 6.71 eV.
#%% topics = TDDFT
#%%<END TEST_INFO>