# Molecular SiH4 in GWLS (G0W0 with Lanczos basis and Sternheimer equations)
# There are 3 datasets
# 1: Calculation of the Ground State density
# 2: Calculation of the Ground State wavefunctions
# 3: Calculation of the Self-Energy matrix element
ndtset 6
### Specific variables
# Ground state calculation (density)
toldfe1 1d-10
# paral_kgb1 0 # Parallel ground state calculations don't work for molecules (the minimisation algorithm becomes unstable).
# Ground state calculation (wavefunctions)
tolwfr2 1d-25
getden2 1
iscf2 -2
# paral_kgb2 0
# GWLS calculation for the HOMO
tolwfr3 1d-25 # This is the precision to which the Sternheimer eqs. are solved in GWLS.
getden3 1
getwfk3 2
optdriver3 66 # This is the optdriver triggering a GWLS calculation.
gwls_band_index3 4 # This is the band for which the matrix element of the Self-energy is requested :
gw_customnfreqsp3 1 # This is the number if frequencies at which the matrix element of the Self-energy is requested.
gw_freqsp3 -0.5558150504 # These are the frequencies at which the matrix element of the Self-energy is requested.
gwls_stern_kmax3 8 # This controls the convergence with respect to the size of the dielectric matrix.
gwls_kmax_complement3 8 # This controls the convergence with respect to the size of the MODEL dielectric matrix.
gw_icutcoul3 0 # For molecules, the coulomb potential needs to be spherically truncated.
rcut3 9.0 # The spherical truncation has this radius.
# GWLS calculation for the HOMO, without the dielectric model
tolwfr4 1d-25 # This is the precision to which the Sternheimer eqs. are solved in GWLS.
getden4 1
getwfk4 2
optdriver4 66 # This is the optdriver triggering a GWLS calculation.
gwls_correlation4 4 # GWLS calc without the dielectric model
gwls_band_index4 4 # This is the band for which the matrix element of the Self-energy is requested :
gw_customnfreqsp4 1 # This is the number if frequencies at which the matrix element of the Self-energy is requested.
gw_freqsp4 -0.5558150504 # These are the frequencies at which the matrix element of the Self-energy is requested.
gwls_stern_kmax4 8 # This controls the convergence with respect to the size of the dielectric matrix.
#gwls_kmax_complement4 8 # This controls the convergence with respect to the size of the MODEL dielectric matrix.
gw_icutcoul4 0 # For molecules, the coulomb potential needs to be spherically truncated.
rcut4 9.0 # The spherical truncation has this radius.
# GWLS calculation of the static dielectric matrix eigenvalues (both model and exact)
tolwfr5 1d-25 # This is the precision to which the Sternheimer eqs. are solved in GWLS.
getden5 1
getwfk5 2
optdriver5 66 # This is the optdriver triggering a GWLS calculation.
gwls_correlation5 5 # GWLS calc of dielectric matrix eigenvalues
gwls_band_index5 4 # This is the band for which the matrix element of the Self-energy is requested :
gwls_stern_kmax5 8 # This controls the convergence with respect to the size of the dielectric matrix.
gwls_kmax_complement5 8 # This controls the convergence with respect to the size of the MODEL dielectric matrix.
gw_icutcoul5 0 # For molecules, the coulomb potential needs to be spherically truncated.
rcut5 9.0 # The spherical truncation has this radius.
# GWLS calculation of the HOMO, shifting infinitesimally the poles away from the real axis to help convergence. EXPERIMENTAL
tolwfr6 1d-25 # This is the precision to which the Sternheimer eqs. are solved in GWLS.
getden6 1
getwfk6 2
optdriver6 66 # This is the optdriver triggering a GWLS calculation.
zcut6 1d-6 # This is the imaginary shift applied to the poles of the dielectric matrix for the calculation of the residues. Triggers the shift if > 1d.12. Default is 0.0.
gwls_band_index6 4 # This is the band for which the matrix element of the Self-energy is requested :
gw_customnfreqsp6 1 # This is the number if frequencies at which the matrix element of the Self-energy is requested.
gw_freqsp6 -0.5558150504 # These are the frequencies at which the matrix element of the Self-energy is requested.
gwls_stern_kmax6 8 # This controls the convergence with respect to the size of the dielectric matrix.
gwls_kmax_complement6 8 # This controls the convergence with respect to the size of the MODEL dielectric matrix.
gw_icutcoul6 0 # For molecules, the coulomb potential needs to be spherically truncated.
rcut6 9.0 # The spherical truncation has this radius.
# These are mostly developer toys, kept to their default value for this test.
# They should just be omitted from production runs
gwls_kmax_poles 4
gwls_kmax_analytic 8
gwls_kmax_numeric 16
gwls_list_proj_freq *0.0
gwls_nseeds 1
gwls_n_proj_freq 0
gwls_recycle 2
gwls_first_seed 4
gwls_model_parameter 1.0
gwls_npt_gauss_quad 10
gwls_diel_model 2
gwls_print_debug 0
gwls_exchange 1
gwls_correlation 3
### Common variables
# Other parameters
istwfk *1 # GWLS doesn't support time reversal symetry.
nline 100 # GWLS linear equation solver may require many steps at problematic frequencies.
# Number of bands
# NOTE : The last band must be higher in energy that the higher gw_customnfreqsp requested by the user.
nband 10
# Parallelisation : GWLS supports parallelism over bands and FFTs (from the ground state implementation),
# but FFT parallelism tends to have poor efficiency in GWLS.
# The optimum is usually to set the highest possible npband.
# paral_kgb 1
# npfft 2
# npband 2
paral_kgb 0 # This is the sequential test.
# Cutoff energy
ecut 1.0
# Definition of the unit cell
acell 3*18
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
# Definition of the atom types
ntypat 2
znucl 14 1
# Definition of the atomic structure
natom 5
typat 1 2 2 2 2
xcart
0.00000000000000 0.00000000000000 0.00000000000000
1.63281519635864 1.63281519635864 1.63281519635864
-1.63281519635864 -1.63281519635864 1.63281519635864
1.63281519635864 -1.63281519635864 -1.63281519635864
-1.63281519635864 1.63281519635864 -1.63281519635864
# BZ sampling for GW.
kptopt 1 # Option for the automatic generation of k points,
nkpt 1
ngkpt 1 1 1
nshiftk 1
shiftk 0.0 0.0 0.0
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosGTH_pwteter/14si.pspgth, PseudosGTH_pwteter/01h.pspgth"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t15.out ,tolnlines = 20, tolabs = 1.0e-4, tolrel = 1.0e-4, fld_options = -ridiculous;
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = J. Laflamme Janssen
#%% keywords = GW, GWLS
#%% description =
#%% Molecular SiH4 in GWLS (G0W0 with Lanczos basis and Sternheimer equations)
#%% topics = GWls, BSE
#%%