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gpse.input
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&gpseIn
itpOn = .FALSE. ! Perform imaginary time propagation? .TRUE. = Yes; .FALSE. = No
chkptOn = .FALSE. ! Write checkpoint wave function at end of simulation? .TRUE. = Yes; .FALSE. = No
pmcaOn = .TRUE. ! Perform probability/mass current density analysis? .TRUE. = Yes; .FALSE. = No
reanOn = .FALSE. ! Reanalyze existing wave function data? .TRUE. = YES; .FALSE. = No
rk4Lambda = 2 ! 1 = Tan-Chen-1; 2 = Classical 4th-Order Runge-Kutta; 3 = Tan-Chen Lambda-3; 4 = England; 5 = Tan-Chen-5
fdOrder = 2 ! 2 = 2nd-Order Central Differences(CD); 4 = 4th-Order CD; 6 = 6th-Order CD; 8 = 8th-Order CD
nTsteps = 1024 ! Total number of time steps in simulation
nTwrite = 256 ! Period of IO writes to disk; i.e., number of time steps between writes to disk
nX = 128 ! Number of grid points along the x-axis
nY = 128 ! Number of grid points along the y-axis
nZ = 64 ! Number of grid points along the z-axis
dNx = 1 ! Write out wave function only every dNx grid points along the x-axis
dNy = 1 ! Write out wave function only every dNy grid points along the y-axis
dNz = 1 ! Write out wave function only every dNz grid points along the z-axis
t0 = 0.0 ! Time at the beginning of the simulation
tF = 1.0 ! Time at the end of the simulation; only use for compton generator
xO = 0.0 ! X-coordinate of the centre of the grid
yO = 0.0 ! Y-coordinate of the centre of the grid
zO = 0.0 ! Z-coordinate of the centre of the grid
dT = 2.44140625e-4 ! Interval of a time step
dX = 0.03125 ! Distance between grid points along the x-axis
dY = 0.03125 ! Distance between grid points along the y-axis
dZ = 0.03125 ! Distance between grid points along the z-axis
xOrrf = 0.0 ! X-coordinate of the rotating reference frame's origin
yOrrf = 0.0 ! Y-coordinate of the rotating reference frame's origin
zOrrf = 0.0 ! Z-coordinate of the rotating reference frame's origin
wX = 0.0 ! X-component of the rotating reference frame's angular velocity vector
wY = 0.0 ! Y-component of the rotating reference frame's angular velocity vector
wZ = 0.0 ! Z-component of the rotating reference frame's angular velocity vector
gS = 0.0 ! Nonlinear atom-atom interaction coupling constant
psiInput = 0 ! 0 = No input wave function; 1 = Read wave function from .bin file; 2 = Read wave function from .vtk file ( not available yet )
psiOutput = 0 ! 0 = No output wave function; 1 = Write wave function to .bin file; 2 = Write wave function to .vtk file; 5 = Write int den to .splot
psiFileNo = 500 ! Set input wave function file number
psiFileNoChkpt = 501 ! Set checkpoint wave function file number
psiInit = 3 ! 0 = Isotropic 3D SHO ; 1 = Anisotropic 3D SHO ; 2 = Axisymmetric 3D SHO ; 3 = Approx 3D SHOR
nXpsi = 0 ! Degree of Hermite polynomial used to define anisotropic SHO wave function along x-axis
nYpsi = 0 ! Degree of Hermite polynomial used to define anisotropic SHO wave function along y-axis
nZpsi = 0 ! Degree of Hermite polynomial used to define both anisotropic and axially-symmetric SHO wave functions along z-axis
nRpsi = 0 ! Degree of (associated) Laguerre polynomials used to define radial components of isotropic and axially-symmetric SHO wave functions
mLpsi = 1 ! Projection of orbital angular momentum along z-axis for axially-symmetric SHO wave function
xOpsi = 0.0 ! X-coordinate of origin used to define initial wave function
yOpsi = 0.0 ! Y-coordinate of origin used to define initial wave function
zOpsi = 0.0 ! Z-coordinate of origin used to define initial wave function
rOpsi = 2.0 ! Radius of psiInit = 3 SHOR approx wavefunction
wXpsi = 1.0 ! Angular frequency of SHO potential along x-axis used to define anisotropic SHO wave function
wYpsi = 1.0 ! Angular frequency of SHO potential along y-axis used to define anisotropic SHO wave function
wZpsi = 2.0 ! Angular frequency of SHO potential along z-axis used to define both anisotropic and axially-symmetric SHO wave functions
wRpsi = 2.0 ! Radial angular frequency of axially-symmetric SHO or SHOR potential used to define axially-symmetric SHO or approx SHOR wave functions
pXpsi = 0.0 ! Initial linear momentum boost along x-axis
pYpsi = 0.0 ! Initial linear momentum boost along y-axis
pZpsi = 0.0 ! Initial linear momentum boost along z-axis
vexInput = 0 ! 0 = No input external potential
vexOutput = 0 ! 0 = No output external potential
vexFileNo = 501 ! Set vexFileNo to input external potential file number
vexInit = 2 ! 0 = Linear ; 1 = SHO ; 2 = SHOR
xOvex = 0.0 ! X-coordinate of the external potential's origin (or centre).
yOvex = 0.0 ! Y-coordinate of the external potential's origin (or centre).
zOvex = 0.0 ! Z-coordinate of the external potential's origin (or centre).
rOvex = 2.0 ! Radius of SHOR
fXvex = 0.0 ! Constant force along x-axis
fYvex = 0.0 ! Constant force along y-axis
fZvex = 0.0 ! Constant force along z-axis
wXvex = 1.0 ! Angular frequency of SHO potential along x-axis
wYvex = 1.0 ! Angular frequency of SHO potential along y-axis
wZvex = 2.0 ! Angular frequency of SHO / SHOR potential along z-axis
wRvex = 2.0 ! Radial angular frequency of axially-symmetric SHO or SHOR potential
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