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OpenMCTDHB v2.3
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OpenMCTDHB v2.3
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This module contains routines to compute correlation function and writes them to files, e.g. the one- and two particle densities and momentum distributions. More...
Functions/Subroutines | |
| subroutine | write_correlations (Dims, printCorrelationFuncs, MOMSPACE2D, REALSPACE2D, x1const, x1slice, y1const, y1slice, x2const, x2slice, y2const, y2slice, AbsTime, Psi, rho_jk, rho_ijkl, Pnot, xstart, xstop) |
| wrapper routine which manages output of correlations. compute the first and second order correlation functions in 1D calculations and the first and second order correlation functions in 2D calculations if desired. | |
| subroutine | get_integratedDensity (rho_jk, AbsTime, PSI, writemode) |
| This routine integrates the density over one or more cartesian coordinates and writes the output to a file. Useful for visualizing 2D and 3D densities Which coordinates are integrated out is controlled by the integer writemode=0,...,7 the bit representation of writemode indicates which of x,y,z are integrated out, e.g. writemode=2 is interpreted as 010 and the y-coordinate is integrated out. | |
| subroutine | get_densityNonescape (xstart, xstop, rho_jk, time, PSI) |
| This routine computes the nonescape probability or any desired integral of the diagonal of the reduced one-body density matrix. | |
| subroutine | get_maximum (Psi, rho_jk, maximum) |
| This routine computes the maximum of either the one-particle density or the momentum distribution depending on whether th array of orbitals Psi or its Fourier transform FTPsi is given as the first argument. | |
| subroutine | get_oneBodyRDMDiagonal (time, Psi, rho_jk, mode, dilation) |
| This routine computes the diagonal of the first order correlation function G1(x,x) if Psi is provided or G1(k,k) if FT(Psi) is provided and writes it to a file. | |
| subroutine | get_correlations (time, Psi, mode, dilation, rho_jk, rho_ijkl) |
| This routine computes the correlation functions G1(r,r), G1(r,r'), G1(r',r') and G2(r,r',r',r), where r=(x,y,z), and writes them to a file. The first six columns contain x,y,z,x',y',z'. Currently only 1D has been tested. | |
| subroutine | get_dilation (dilation, Psi, rho_jk) |
| This routine was written to deal with the following problem. If the x-domain has length L, then the k-domain has a grid spacing dp=2PI/L. It often turns out that this spacing is very wide. However, if the wave function in x-space is negligibly small at the box boundaries, it can be assumed to be zero outside the box boundaries. Thereby, the length L can be artificially increased and the momentum distribution can be evaluated using a smaller grid. The factor dilation is integer and describes how many times the k-space interval can be made smaller so that still 0.99% fit into it, using the same number of grid points. Using get_dilation allows to make nice plots of the momentum distributions. It should only be used to generate nicer output though. If this is unwanted please set dilation = 1 everywhere the variable appears. This is the default. | |
| subroutine | pedestrian_FT (Psi, FTPsi, dilation) |
| This routine computes the Fourier integral FTPsi of the orbital array Psi and normalizes it to one. If dilation=1 the FFT grid is used, i.e, the spacing is dp=2pi/L where L is the length of the grid in x-space. Otherwise the integral is evaluated using te spacing 2pi/(dilation*L). Note that this is only OK, if it is clear for some physical reason (e.g. a trap potential) that the wave function is zero outside the intervall of length L. | |
| subroutine | get_corr_slice (time, PSI, mode, rho_jk, rho_ijkl, x1const, x1slice, y1const, y1slice, x2const, x2slice, y2const, y2slice) |
| computes cuts of the correlation functions G1(r,r), G1(r,r'), G1(r',r') and G2(r,r',r',r), where r=(x,y), and writes them to a file. | |
| subroutine | FT_SORTED (PSI, FTPSI) |
| -------------------------------------------------------------------------------------------- This subroutine uses the FFTW/ACML routines to Fourier-transform all the Orbitals and returns them in strictly ascending order for analysis purposes. | |
| subroutine | sort_FFT_to_ascending_2d (FFT, NDX, NDY) |
| ------------------------------------------------------------------------------- sort an array representing a 2D object given in FFT order, compact storage to be in strictly ascending order (needed for gnuplots pm3d), compact storage | |
| subroutine | getsliceAsString (d, x, doubleString) |
| ------------------------------------------------------------------------------- This subroutine is called to generate the names of the output files of the slices through the 2D correlation functions. | |
This module contains routines to compute correlation function and writes them to files, e.g. the one- and two particle densities and momentum distributions.
| subroutine modulecorrelationfunctions::FT_SORTED | ( | complex*16,dimension(ndx*ndy*ndz,morb),intent(in) | PSI, |
| complex*16,dimension(ndx*ndy*ndz,morb),intent(out) | FTPSI | ||
| ) |
-------------------------------------------------------------------------------------------- This subroutine uses the FFTW/ACML routines to Fourier-transform all the Orbitals and returns them in strictly ascending order for analysis purposes.
Definition at line 1440 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::get_corr_slice | ( | real*8,intent(in) | time, |
| COMPLEX*16,dimension(ndx*ndy*ndz,morb) | PSI, | ||
| integer,intent(in) | mode, | ||
| complex*16,dimension(morb,morb),intent(in) | rho_jk, | ||
| complex*16,dimension(morb,morb,morb,morb),intent(in) | rho_ijkl, | ||
| logical,intent(in) | x1const, | ||
| real*8,intent(in) | x1slice, | ||
| logical,intent(in) | y1const, | ||
| real*8,intent(in) | y1slice, | ||
| logical,intent(in) | x2const, | ||
| real*8,intent(in) | x2slice, | ||
| logical,intent(in) | y2const, | ||
| real*8,intent(in) | y2slice | ||
| ) |
computes cuts of the correlation functions G1(r,r), G1(r,r'), G1(r',r') and G2(r,r',r',r), where r=(x,y), and writes them to a file.
the user has to choose two of the coordinates to stay constant, to obtain a 3D plot. x1,y1,x2,y2.
time : current time PSI : orbital array mode : mode=1: x-space (input PSI=PSI) mode=2: k-space (input PSI=FT[PSI]) rho_jk : the 1-body density matrix where rho_jk(j,k) = rho_jk rho_ijkl : the 2-body density matrix where rho_ijkl(j,k) = rho_ijkl
Definition at line 942 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::get_correlations | ( | real*8,intent(in) | time, |
| complex*16,dimension(ndx*ndy*ndz,morb),intent(in) | Psi, | ||
| integer,intent(in) | mode, | ||
| integer,intent(in) | dilation, | ||
| complex*16,dimension(morb,morb),intent(in) | rho_jk, | ||
| complex*16,dimension(morb,morb,morb,morb),intent(in) | rho_ijkl | ||
| ) |
This routine computes the correlation functions G1(r,r), G1(r,r'), G1(r',r') and G2(r,r',r',r), where r=(x,y,z), and writes them to a file. The first six columns contain x,y,z,x',y',z'. Currently only 1D has been tested.
time : current time Psi : orbital array mode : mode=1: x-space (input Psi=Psi) mode=2: k-space (input Psi=FT[Psi]) dilation : the integer dilation gives the factor by which the momentum intervall should be shrunk or equivalently the factor by which the sampling rate is increased. The momentum distribution at the outer ends is padded with zeros then. Normally dilation is computed by get_dilation. If unsure put dilation = 1, but the momentum grid will then usually have a bad resolution. rho_jk : the 1-body density matrix where rho_jk(j,k) = rho_jk rho_ijkl : the 2-body density matrix where rho_ijkl(j,k) = rho_ijkl
Definition at line 588 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::get_densityNonescape | ( | real*8,intent(in) | xstart, |
| real*8,intent(in) | xstop, | ||
| complex*16,dimension(morb,morb),intent(in) | rho_jk, | ||
| real*8 | time, | ||
| COMPLEX*16,dimension(ndx*ndy*ndz,morb) | PSI | ||
| ) |
This routine computes the nonescape probability or any desired integral of the diagonal of the reduced one-body density matrix.
Definition at line 314 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::get_dilation | ( | integer,intent(inout) | dilation, |
| complex*16,dimension(ndx*ndy*ndz,morb),intent(in) | Psi, | ||
| complex*16,dimension(morb,morb),intent(in) | rho_jk | ||
| ) |
This routine was written to deal with the following problem. If the x-domain has length L, then the k-domain has a grid spacing dp=2PI/L. It often turns out that this spacing is very wide. However, if the wave function in x-space is negligibly small at the box boundaries, it can be assumed to be zero outside the box boundaries. Thereby, the length L can be artificially increased and the momentum distribution can be evaluated using a smaller grid. The factor dilation is integer and describes how many times the k-space interval can be made smaller so that still 0.99% fit into it, using the same number of grid points. Using get_dilation allows to make nice plots of the momentum distributions. It should only be used to generate nicer output though. If this is unwanted please set dilation = 1 everywhere the variable appears. This is the default.
Definition at line 794 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::get_integratedDensity | ( | complex*16,dimension(morb,morb),intent(in) | rho_jk, |
| real*8,intent(in) | AbsTime, | ||
| COMPLEX*16,dimension(ndx*ndy*ndz,morb),intent(in) | PSI, | ||
| INTEGER,intent(in) | writemode | ||
| ) |
This routine integrates the density over one or more cartesian coordinates and writes the output to a file. Useful for visualizing 2D and 3D densities Which coordinates are integrated out is controlled by the integer writemode=0,...,7 the bit representation of writemode indicates which of x,y,z are integrated out, e.g. writemode=2 is interpreted as 010 and the y-coordinate is integrated out.
Definition at line 83 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::get_maximum | ( | complex*16,dimension(ndx*ndy*ndz,morb),intent(in) | Psi, |
| complex*16,dimension(morb,morb),intent(in) | rho_jk, | ||
| complex*16,intent(out) | maximum | ||
| ) |
This routine computes the maximum of either the one-particle density or the momentum distribution depending on whether th array of orbitals Psi or its Fourier transform FTPsi is given as the first argument.
Definition at line 372 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::get_oneBodyRDMDiagonal | ( | real*8 | time, |
| complex*16,dimension(ndx*ndy*ndz,morb),intent(in) | Psi, | ||
| complex*16,dimension(morb,morb),intent(in) | rho_jk, | ||
| integer,intent(in) | mode, | ||
| integer,intent(in) | dilation | ||
| ) |
This routine computes the diagonal of the first order correlation function G1(x,x) if Psi is provided or G1(k,k) if FT(Psi) is provided and writes it to a file.
time : current time Psi : orbital array rho_jk : the 1-body density matrix where rho_jk(j,k)=rho_jk mode : mode=1: G1(x,x) mode=2: G1(k,k) is computed dilation : the integer dilation gives the factor by which the momentum intervall should be shrunk or equivalently the factor by which the sampling rate is increased. The momentum distribution at the outer ends is padded with zeros then. Normally dilation is computed by get_dilation. If unsure put dilation = 1, but the momentum grid will then usually have a bad resolution.
Definition at line 426 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::getsliceAsString | ( | integer | d, |
| real(kind=DBL) | x, | ||
| CHARACTER(len=7) | doubleString | ||
| ) |
------------------------------------------------------------------------------- This subroutine is called to generate the names of the output files of the slices through the 2D correlation functions.
Definition at line 1598 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::pedestrian_FT | ( | complex*16,dimension(ndx*ndy*ndz,morb),intent(in) | Psi, |
| complex*16,dimension(ndx*ndy*ndz,morb),intent(out) | FTPsi, | ||
| integer,intent(in) | dilation | ||
| ) |
This routine computes the Fourier integral FTPsi of the orbital array Psi and normalizes it to one. If dilation=1 the FFT grid is used, i.e, the spacing is dp=2pi/L where L is the length of the grid in x-space. Otherwise the integral is evaluated using te spacing 2pi/(dilation*L). Note that this is only OK, if it is clear for some physical reason (e.g. a trap potential) that the wave function is zero outside the intervall of length L.
Definition at line 872 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::sort_FFT_to_ascending_2d | ( | COMPLEX*16,dimension(ndx*ndy) | FFT, |
| integer | NDX, | ||
| integer | NDY | ||
| ) |
------------------------------------------------------------------------------- sort an array representing a 2D object given in FFT order, compact storage to be in strictly ascending order (needed for gnuplots pm3d), compact storage
Definition at line 1533 of file modulecorrelationfunctions.F90.
| subroutine modulecorrelationfunctions::write_correlations | ( | INTEGER,intent(in) | Dims, |
| INTEGER,intent(in) | printCorrelationFuncs, | ||
| LOGICAL,intent(in) | MOMSPACE2D, | ||
| LOGICAL,intent(in) | REALSPACE2D, | ||
| LOGICAL,intent(in) | x1const, | ||
| REAL*8,intent(in) | x1slice, | ||
| LOGICAL,intent(in) | y1const, | ||
| REAL*8,intent(in) | y1slice, | ||
| LOGICAL,intent(in) | x2const, | ||
| REAL*8,intent(in) | x2slice, | ||
| LOGICAL,intent(in) | y2const, | ||
| REAL*8,intent(in) | y2slice, | ||
| REAL*8,intent(in) | AbsTime, | ||
| COMPLEX*16,dimension(ndx*ndy*ndz,morb),intent(in) | Psi, | ||
| COMPLEX*16,dimension(morb*morb),intent(in) | rho_jk, | ||
| COMPLEX*16,dimension(morb*morb*morb*morb),intent(in) | rho_ijkl, | ||
| LOGICAL,intent(in) | Pnot, | ||
| REAL*8,intent(in) | xstart, | ||
| REAL*8,intent(in) | xstop | ||
| ) |
wrapper routine which manages output of correlations. compute the first and second order correlation functions in 1D calculations and the first and second order correlation functions in 2D calculations if desired.
Definition at line 21 of file modulecorrelationfunctions.F90.
1.7.3
