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UserDefinedState and parallelization

The following inputs allow to reveal two problems:

  • With k-point/state parallelization, if the root does not contain the replaced state, the parsed will claim that the formula is not read.
  • In domain parallelization, the message with the all_nodes argument will cause the error to be displayed multiple time.
# --------------------------------------
# Octopus run parameters
# --------------------------------------
LCAOStart = lcao_full
CalculationMode = gs
TheoryLevel = kohn_sham
FromScratch = yes

# --------------------------------------
# Simulation Box
# --------------------------------------
Dimensions = 3
BoxShape = sphere 
Radius = 12*angstrom
Spacing = 1

# --------------------------------------
# System input
# --------------------------------------

SpinComponents = polarized

ExtraStates = 1

%Species
 "H" | species_soft_coulomb | softening | 1 | valence | 1
%

l=1*angstrom
%Coordinates
 "H" | -5*l | 0 | 0
%

%Occupations
  1 | 0
  0 | 0
%


# --------------------------------------
# Output
# --------------------------------------
UnitsOutput = eV_Angstrom

% Output
  density
  potential
  kinetic_energy_density
%
OutputFormat = axis_x + cube



# --------------------------------------
# Octopus run parameters
# --------------------------------------
LCAOStart = lcao_full
CalculationMode = td 
TheoryLevel = kohn_sham
FromScratch = yes

# --------------------------------------
# Simulation Box
# --------------------------------------
Dimensions = 3
BoxShape = sphere 
Radius = 12*angstrom
Spacing = 1

# --------------------------------------
# System input
# --------------------------------------
SpinComponents = polarized

ExtraStates = 1
ExcessCharge = -1

%Species
 "H" | species_soft_coulomb | softening | 1 | valence | 1
%

l=1*angstrom
%Coordinates
 "H" | -5*l | 0 | 0
%

%Occupations
  1 | 1
  0 | 0
%

a = 0.1
x0 = 8*angstrom
y0 = 0
z0 = 0
px = -2*angstrom
py = 0
pz = 0
%UserDefinedStates
  1 | 2 | 1 | formula | "exp(-a*((x-x0)^2+(y-y0)^2+(z-z0)^2)+i*(px*(x-x0)+py*(y-y0)+pz*(z-z0)))"
%

# --------------------------------------
# Time dependent
# --------------------------------------
TDPropagationTime = 0.01
TDPropagator = aetrs
TDTimeStep = 0.0004/ev

MoveIons = yes

# --------------------------------------
# Output
# --------------------------------------
UnitsOutput = eV_Angstrom

% Output
  density
  potential
  kinetic_energy_density
%
OutputFormat = axis_x + cube