# One-shot GW calculation for Si starting either from the SCR file or from the SUSC file.
# In the later case both the in-core solution and the out-of-core solution
# for the storage of the inverse dielectric matrix are tested.

 acell 3*10.25
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 natom  2
 ntypat  1
 typat  2*1
 xred   0.000  0.000  0.000
        0.250  0.250  0.250
 znucl 14.0
 ecut 6
 ecutsigx 3.6 
 ecuteps  2.1

 ndtset 5

# wavefunction calculation
 nband1        45
 nbdbuf1       5
 occopt1       1

 nstep1       10
 tolwfr1      1.0d-15

# chi0 calculation
 optdriver2 3
 symchi2    1
 getwfk2   -1
 nband2    35
 ecutwfn2     7.6
 ppmfrq2  16.5 eV
 prtsuscep2 1

# sigma calculation starting from the SCR file (in-core solution)
 optdriver3  4
 symsigma3   1
 getwfk3    -2
 getscr3    -1
 ppmodel3    1
 ecutwfn3    7.6
 nband3     30
 nkptgw3     1
 #kptgw3     0.250  0.750  0.250
 kptgw3     -0.250  0.500  0.000
 bdgw3       2  6
 ppmfrq3    16.5 eV
 gw_icutcoul3  3          # old deprecated value of icutcoul, only used for legacy

# sigma calculation starting from the SUSC file (in-core solution)
 optdriver4  4
 symsigma4   1
 getwfk4    -3
 getsuscep4 -2
 ppmodel4    1
 ecutwfn4    7.6
 nband4     30
 nkptgw4     1
 #kptgw4     0.250  0.750  0.250
 kptgw4     -0.250  0.500  0.000
 bdgw4       2  6
 ppmfrq4    16.5 eV
 gw_icutcoul4  3          # old deprecated value of icutcoul, only used for legacy

# sigma calculation starting from the SUSC file (out-of-core solution)
 optdriver5  4
 symsigma5   1
 getwfk5    -4
 getsuscep5 -3
 gwmem5      0  # epsilon^-1 is read from file to save memory
 ppmodel5    1
 ecutwfn5    7.6
 nband5     30
 nkptgw5     1
 #kptgw5     0.250  0.750  0.250
 kptgw5     -0.250  0.500  0.000
 bdgw5       2  6
 ppmfrq5    16.5 eV
 gw_icutcoul5  3          # old deprecated value of icutcoul, only used for legacy

# valid for all datasets
 ngkpt     2 2 2
 nshiftk   4
 shiftk    0.5 0.5 0.5
           0.5 0.0 0.0
           0.0 0.5 0.0
           0.0 0.0 0.5
 istwfk    2*1


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t70.out, tolnlines = 11, tolabs = 1.100e-03, tolrel = 6.000e-03, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = NC, GW
#%% description = 
#%%   Silicon
#%%   One-shot GW calculation starting either from the SCR file or from the SUSC file.
#%%   In the later case both the in-core solution and the out-of-core solution
#%%   for the storage of the inverse dielectric matrix are tested.
#%%<END TEST_INFO>