# Aluminum molecule, treated with fixed occupation numbers
# Compare finite differences to analytical derivatives
# Do not use a very high precision for the finite differences

 ndtset 4

 xred1  0.0 0.0 -0.180   0.0 0.0  0.17995
 xred2  0.0 0.0 -0.180   0.0 0.0  0.1800
 xred3  0.0 0.0 -0.180   0.0 0.0  0.18005

 xred4  0.0 0.0 -0.180   0.0 0.0  0.180

#Specific to the RF dataset
  rfphon4  1
 rfatpol4  2 2
   rfdir4  0 0 1
    nqpt4  1
     qpt4  0.0 0.0 0.0
  getwfk4  2
  diemix4  0.35
  diemac4  1.0


 acell 11 11 16
 amu 1.0d0
 diemac 1.0d0
 diemix 0.333333333333d0
 ecut 2.5
 getwfk -1
 ixc 1
 kptopt 0
 kpt   3*0.0
 natom  2
 nband 8
 nkpt 1
 nstep 30
 nsym 1
 ntypat  1
 occ 2.0 2.0 1.6 0.2 0.2 0.0 0.0 0.0
 occopt 0
 rprim 1 0 0  0 1 0  0 0 1
 tolvrs 1.d-16
 typat  1 1
 wtk  1
 znucl 13.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "13al.981214.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t35.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC, DFPT
#%% authors = Unknown
#%% description = 
#%%   Al2 molecule in a big box. Treat 8 bands, with some of them
#%%   partially occupied. The occupation numbers are fixed, with occopt 0 .
#%%   Computation of the second-order derivative of the total energy.
#%%   With delta(xred)=0.0001, one gets delta(etot)/delta(xred)=3.32914893
#%%   The direct computation of 2DTE at the target geometry 
#%%   gives 3.3291477145164 . The agreement is good, and can be improved
#%%   if a higher-order finite difference estimation is used.
#%%<END TEST_INFO>