The input of the analysis program

The analysis.inp file contains the desired quantities of analysis and specifies, for which points in time these are needed. and table 8 for all currently available parameters in the analysis program and their meaning.

Table 8: MCTDH-X analysis parameters

Parameter	Meaning	Options
ZERO_body
Time_From	Time from which to start analysis.	Real, no default.
Time_to	Time at which to stop analysis.	Real, no default.
Time_Points	Time points in analysis.	Integer, no default.
Total_Energy	Comupte the total, kinetic, potential and interaction energies	Logical, default .F.
Orbitals_Output	Create ASCII orbital output.	Logical, default .T.
FTOrbitals_Output	Create ASCII Fourier-transformed orbital output.	Logical, default .F.
Coefficients_Output	Create ASCII coefficients output.	Logical, default .T.
MatrixElements_Output	Output of reduced one-body and two-body density matrix elements.	Logical, default .F.
HamiltonianElements_Output	Output of one-body and two-body Hamiltonian matrix elements.	Logical, default .F.
GetA	Partial sums on the two-body Hamiltonians' matrix elements	Logical, default .F.
Dilation	Factor to dilate real space in order to obtain better k-space resolution (Only touched if AutoDilation is false)	Integer, default $1$
AutoDilation	Toggle if threshold Kdip is used to evaluate optimal dilation for FFTs (only for one-dimensional computations!)	Logical, default .F.
Kdip	Threshold to compute optimal dilation for FFTs if AutoDilation is true	Real, default $0.0001$
ONE_body
Density_x	Output of diagonal of one-body density in space.	Logical, default .F. .
Density_k	Output of diagonal of one-body density in momentum space.	Logical, default .F. .
Pnot	Computation of nonescape probability $P_{not}$?	Logical, default .F.
xstart	Where does the integration on the density for $P_{not}$ start?	Real, no default.
xend	Where does the integration on the density for $P_{not}$ stop?	Real, no default.
ystart	Where does the integration on the density for $P_{not}$ start?	Real, no default.
yend	Where does the integration on the density for $P_{not}$ stop?	Real, no default.
zstart	Where does the integration on the density for $P_{not}$ start?	Real, no default.
zend	Where does the integration on the density for $P_{not}$ stop?	Real, no default.
Phase	Computation of the phase?	Logical, default .F. .
Gradient	Computation of the phase gradient?	Logical, default .F. .
Cavity_Order	Computation of cavity order parameter	Logical, default .F. .
TWO_body
Correlations_X	Computation of spatial correlation functions on the full grid?	Logical, default .F. .
Correlations_K	Computation of momentum correlation functions on the full grid?	Logical, default .F. .
StructureFactor	Output of dynamic structure factor and local correlation functions	Logical, default .F. .
xref	x value of reference point of dynamic structure factor	Real, default 0.d0
yref	y value of reference point of dynamic structure factor	Real, default 0.d0
zref	z value of reference point of dynamic structure factor	Real, default 0.d0
Correlation_Coefficient	Output of correlation coefficient $\tau=\frac{\langle \vec{r}_1 \vec{r}_2 \rangle - \langle \vec{r} \rangle^2}{ \langle \vec{r}^2 \rangle - \langle \vec{r} \rangle^2}$	Logical, default .F. .
Geminals	Toggle output of natural geminal occupations in GO_PR.out	Logical, default .F. .
FullGeminals	Toggle output of natural geminals in <time>NzMy-x-geminals.dat files	Logical, default .F. .
corr1restr	Computation of spatial first order correlation functions on a restricted grid?	Logical, default .F. .
xini1	Restricted grid start	Real, no default.
xfin1	Restricted grid stop	Real, no default.
xpts1	Number of grid points for restricted grid.	Integer, no default.
corr1restrmom	Computation of spatial correlation functions on a restricted momentum grid?	Logical, default .F. .
kxini1	Restricted grid start	Real, no default.
kxfin1	Restricted grid stop	Real, no default.
kpts1	Number of grid points for restricted grid.	Integer, no default.
corr2restr	Computation of spatial second order correlation functions on a restricted grid?	Logical, default .F. .
xini2	Restricted grid start	Real, no default.
xfin2	Restricted grid stop	Real, no default.
xpts2	Number of grid points for restricted grid.	Integer, no default.
corr2restrmom	Computation of momentum second order correlation functions on a restricted grid?	Logical, default .F. .
kxini2	Restricted grid start	Real, no default.
kxfin2	Restricted grid stop	Real, no default.
kpts2	Number of grid points for restricted grid.	Integer, no default.
MANY_body
lossops	Loss operators, i.e., projectors on $N=2$ Hilbert space.	Logical, default .F. .
border	Border partitioning $N=2$ Hilbert space for evaluation of the loss operators.	Real, no default.
Entropy	Computation of diverse entropy measures	Logical, default .F. .
NBody_C_Entropy	Computation of entropy of matrix elements of full $N$-body density matrix	Logical, default .F. .
TwoBody_Entropy	Computation of entropy of $2$-body density matrix	Logical, default .F. .
SingleShot_Analysis	Toggle the output of random deviates of the N-body density matrix.	Logical, default .F.
SingleShot_FTAnalysis	Toggle the output of random deviates of the N-body momentum density matrix.	Logical, default .F.
NShots	Number of single shots (random deviates of the N-body density) to compute.	Integer, default $10$
CentreOfMass	Toggle sampling of centre-of-mass operator	Logical, default .F.
CentreOfMomentum	Toggle sampling of centre-of-momentum operator	Logical, default .F.
ShotVariance	Toggle computation of integrated variance of single shots	Logical, default .F.
NSamples	Number of samples to make from the centre-of-mass operator	Integer, default $10000$
anyordercorrelations_X	toggle output of higher order correlations $\rho^{(p)}(\vec{r}_{ref},...,\vec{r}_{ref},\vec{r}_{order-1},\vec{r}_{order-2})$	Logical, default .F.
anyordercorrelations_X	toggle output of higher order correlations $\rho^{(p)}(\vec{r}_{ref},...,\vec{r}_{ref},\vec{r}_{order-1},\vec{r}_{order-2})$	Logical, default .F.
order	specify order up to which correlation functions are to be output	Integer, default $10$
oneD	toggle output of correlations with one free variable $\vec{r}_{order}$	Logical, default .T.
twoD	toggle output of correlations with two free variables $\vec{r}_{order-1}$ and $\vec{r}_{order}$	Logical, default .F.
c_ref_x	x value of reference point for higher order correlations	Real, default 0.d0
c_ref_y	y value of reference point for higher order correlations	Real, default 0.d0
c_ref_z	z value of reference point for higher order correlations	Real, default 0.d0
TWO_D
MOMSPACE2D	Output of 2D correlation functions' $g^{(1)}(\vec{r}'_1\vert \vec{r}_1)$ and $g^{(2)}(\vec{r}'_1, \vec{r}_1)$ in slices?	Logical, default .F. .
REALSPACE2D	Output of 2D momentum correlation functions' slices?	Logical, default .F. .
REALSKEW2D	Output of 2D skew correlation function $g^{(1)}(\vec{r} \vert - \vec{r};t)$ and $g^{(2)}(\vec{r}_1, - \vec{r}_1;t)$?	Logical, default .F. .
MOMSKEW2D	Output of 2D skew momentum correlation function $g^{(1)}(\vec{k} \vert - \vec{k};t)$ and $g^{(2)}(\vec{k}_1, - \vec{k}_1;t)$?	Logical, default .F. .
x1const	Keep X-coordinate of first position (momentum) $\vec{r}_1$ ( $\vec{k}_1)$) constant?	Logical, default .T. .
x1slice	At which value to keep the X-coordinate of $\vec{r}_1$ ( $\vec{k}_1)$)?	Real, default $0.0$.
y1const	Keep Y-coordinate of first position (momentum) $\vec{r}_1$ ( $\vec{k}_1)$) constant?	Logical, default .T. .
y1slice	At which value to keep the Y-coordinate of $\vec{r}_1$ ( $\vec{k}_1)$)?	Real, default $0.0$.
x2const	Keep X-coordinate of second position (momentum) $\vec{r}'_1$ ( $\vec{k}'_1)$) constant?	Logical, default .F. .
x2slice	At which value to keep the X-coordinate of $\vec{r}'_1$ ( $\vec{k}'_1)$)?	Real, default $0.0$.
y2const	Keep Y-coordinate of second position (momentum) $\vec{r}_1$ ( $\vec{k}_1)$) constant?	Logical, default .F. .
y2slice	At which value to keep the Y-coordinate of $\vec{r}'_1$ ( $\vec{k}'_1)$)?	Real, default $0.0$.
PROJ_X	Calculate effective density one-dimensional potential $V_{eff}= \int d\xi \sum_{ij} \rho_{ij} \phi_i^*(x,y,t) \phi_j(x,y,t)$, where $\xi=x$ and/or $y$	Logical, default .F. .
DIR	Specifying the direction for the effective one-dimensional potential.	Character, `X' means $\xi=x$, `Y' means $\xi=y$ and `B' means both $\xi=x$ and $\xi=y$ are computed.
L_z	Computation of angular momentum eigenvalue and matrix elements.	Logical, default .F. .

This documentation of the variables in the analysis.inp is also available in the html code documentation and the in-line documentation of the example file. After an appropriate modification, the program can be run (in an interactive shell) by typing

 MCTDHX

or by using/adapting/submitting one of the example PBS scripts in the PBS_Scripts directory and submitting the computation into the queue of a job scheduling system.

The analysis can be run after a computation has finished and the modification of the analysis.inp file with the following command:

 MCTDHX_analysis

After the analysis program terminated successfully, ASCII files (structured as specified in the file documentation/Analysis_output_documentation) are in the working directory of the program. These files can be visualized using e.g. gnuplot or any other visualization software for data.