Test    : Benzene with SAPO (real)
Enabled : Yes

Copy : g_eps.in
Executable : gsphere.py
Arguments : g_eps.in g_eps.out

match ; Number of G-vectors ; GREP(g_eps.out, "ng = ", 3); 2637
match ; Kinetic energy      ; GREP(g_eps.out, " 33      -1    -1     1  ", 8); 0.295988137
match ; FFT grid            ; GREP(g_eps.out, "minimal", 4); 21
match ; Max G-vector index  ; GREP(g_eps.out, "max g-vector indices", 6); 10

# There is no k-grid since Gamma-only for a molecule
# but this is to test the symmetries.
Copy : kgrid.in

Executable : kgrid.x
Processors : serial
Arguments : kgrid.in kgrid.out kgrid.log

match ; Space group (lattice)       ; GREP(kgrid.log, "symmetries of the Bravais lattice", 3, 2);  47
match ; Space group (crystal)       ; GREP(kgrid.log, "symmetries of the crystal without FFT grid", 3, 2);  47

Unpack  : DFT_inputs.tar.gz

Executable : mf_convert_wrapper.sh
Arguments : wfn.real.espresso_asc wfn.real.espresso > wfn.espresso.out

Executable : mf_convert_wrapper.sh
Arguments : RHO_asc RHO > rho.out

Executable : siesta2bgw.real.x
Processors : 4
Output : siesta2bgw.out
Input  : siesta2bgw.inp

Precision : 1e-13
match ; nsym       ; GREP(siesta2bgw.out, "nsym", 3, 0); 8

Executable : sapo.real.x
Output : sapo.out
Input  : sapo.inp

Precision : 2e-4
match ; nsym           ; GREP(sapo.out, "nsym",  3, 0);    8
match ; ng             ; GREP(sapo.out, "ng =", 15, 0);    29747
match ; Overlap drop   ; GREP(sapo.out, "that have a large overlap", 2); 261
match ; Energy drop    ; GREP(sapo.out, "states outside the energy", 2);  97
match ; Eigenvalue 4   ; LINE(ener_k1_s1.dat,   5, 2);  -11.473587
match ; Eigenvalue 132 ; LINE(ener_k1_s1.dat, 133, 2);   75.550226

Command: ln -s WFN WFNq

Command: ln -s WFN WFN_inner

Command: ln -s WFN WFN_outer

Executable : epsilon.real.x
Processors : 4
Output : eps.out
Input  : epsilon.inp

Precision : 1e-13
match ; Re chi q=0 nb=5 g=gp=max ; LINE(chi_converge.dat, 7, 4) ; -0.32968860E-02
match ; extrap q=0 nb=5 g=gp=max ; LINE(chi_converge.dat, 7, 5) ; -0.13128094E-01
match ; epsinv q=0 g=gp=(0,0,-1) ; GREP(epsilon.log, "inverse epsilon", 7, 3); 0.62639112
