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Random issue with `symmetrizer.F90`
The assertion all(nint(srcpoint) >= 0)
fails, but when using print
, these assertions no longer fail. I did not test on different compilers, optimization levels etc.
gs.inp
## Calculation parameters
CalculationMode = gs
FromScratch = False
ExperimentalFeatures = yes
Debug = no
DebugTrapSignals = yes
## Paralleliztaion parameters
ParStates = auto
ParDomains = no
ParKPoints = auto
## Physical parameters
Dimensions = 3
PeriodicDimensions = 2
# Real-space parameters
BoxShape = parallelepiped
a_par = 4.7621094
Spacing = 0.38
Lz = 25 # fixed: Vacuum
%LatticeParameters
a_par | a_par | 2 * Lz
%
%LatticeVectors
1 | 0 | 0
-1/2 | sqrt(3)/2 | 0
0 | 0 | 1
%
# Reciprocal-space parameters
nk = 36
%KPointsGrid
nk | nk | 1
%
KPointsUseSymmetries = no
KPointsUseTimeReversal = no
SymmetrizeDensity = no
# Species parameters
PseudopotentialSet = hgh_lda
% ReducedCoordinates
"N" | 0 | 0 | 0 | no # yes
"B" | 1/3 | 2/3 | 0 | no #yes
%
# Occupation and extra states
ExtraStates = 0
## CalcMode parameters
## Extension parameters
## Output parameters
OutputFormat = netcdf
td.inp
## Calculation parameters
CalculationMode = td
FromScratch = True
ExperimentalFeatures = yes
Debug = no
DebugTrapSignals = yes
## Paralleliztaion parameters
ParStates = auto
ParDomains = no
ParKPoints = auto
## Physical parameters
Dimensions = 3
PeriodicDimensions = 2
# Real-space parameters
BoxShape = parallelepiped
a_par = 4.7621094
Spacing = 0.38
Lz = 25 # fixed: Vacuum
%LatticeParameters
a_par | a_par | 2 * Lz
%
%LatticeVectors
1 | 0 | 0
-1/2 | sqrt(3)/2 | 0
0 | 0 | 1
%
# Reciprocal-space parameters
nk = 36
%KPointsGrid
nk | nk | 1
%
KPointsUseSymmetries = no
KPointsUseTimeReversal = no
SymmetrizeDensity = no
# Species parameters
PseudopotentialSet = hgh_lda
% ReducedCoordinates
"N" | 0 | 0 | 0 | no # yes
"B" | 1/3 | 2/3 | 0 | no #yes
%
# Occupation and extra states
ExtraStates = 0
## CalcMode parameters
# Propagator parameters
TDPropagator = aetrs
TDSystemPropagator = prop_aetrs # Dummy value because we are using the legacy code
TDEXPOrder = 16
TDExponentialMethod = lanczos
# Physical propagation model
MoveIons = no
TDFreezeHXC = no
# Absorber parameters (for non-periodic part)
wid = 12 # width of absorber counted from Lz down.
Lmin = Lz - wid;
AbsorbingBoundaries = cap
ABCapHeight = -1.0
%ABShape
Lmin | Lz | "abs(z)"
%
# laser details:
I0 = 1000000000000.0
lam = 1600
# resulting qunatities in a.u.:
light_speed = 137.03640 # in a.u. - 1 over the f.s.c.
amp = 5.33685e-9 * sqrt(I0) # derived in a.u from I0.
om = 2 * pi * (1 / 7.2973525664e-3) / (10 * lam / 0.52917725) # the resulting frequency in atomic units.
t_cyc = 2 * pi / om
n_cyc = 8
T_pulse = n_cyc * t_cyc
TDPropagationTime = T_pulse
TDTimeStep = 0.29
%TDExternalFields
vector_potential | -i | 0 | 0 | om | "envelope_super_sin"
%
sigma = 0.75; # sigma parameter for super-sin.
%TDFunctions
"envelope_super_sin" | tdf_from_expr | "-(amp/om) * light_speed * (sin(pi*t/T_pulse)^(abs(pi*t/T_pulse-pi/2)/sigma))*(1-step(t-T_pulse))*(step(t))"
"envelope_sine_square" | tdf_from_expr | "-(amp/om) * light_speed * sin(pi*t/T_pulse)^2"
%
## Output parameters
OutputInterval = 50
OutputFormat = netcdf
%TDOutput
laser
total_current
%
TDMultipoleLmax = 0