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MCTDH-X
v2.22
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MCTDH-X
v2.22
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This module contains the variables that constitute the input of the analysis program. The input variables are grouped in different namelists. More...
Public Attributes | |
| real *8 | time_psi_max |
| real *8 | time_cic_max |
| logical, public | total_energy = .FALSE. |
| logical, public | autodilation =.FALSE. |
| If set to true, Kdip is used to evaluate optimal dilation for FFTs. More... | |
| integer, public | dilation = 1 |
| controls the factor by which the momentum space resolution is increased by dilation of real space grid. More... | |
| real *8, public | kdip = 0.00001d0 |
| Controls the cutoff to calculate the dilation if AutoDilation is True. More... | |
| logical, public | orbitals_output = .FALSE. |
| Toggle the output of the orbitals in ASCII files. More... | |
| logical, public | ftorbitals_output = .FALSE. |
| Toggle the output of the Fourier transformed orbitals in ASCII files. More... | |
| logical, public | coefficients_output = .FALSE. |
| Toggle the output of the coefficients in ASCII files. More... | |
| logical, public | matrixelements_output = .FALSE. |
| Toggle output of one-body and two-body reduced density matrix elements rho_kq and rho_kqsl. More... | |
| logical, public | hamiltonianelements_output = .FALSE. |
| Toggle output of one-body and two-body Hamiltonian matrix elements h_kq and W_kqsl. More... | |
| logical, public | geta = .FALSE. |
| Toggle separate output of Apair=W_kkjj with k\=j and Adiag=W_jjjj. More... | |
| real *8 | time_from = -666.d0 |
| Time to start analysis from. More... | |
| real *8 | time_to = -666.d0 |
| Time to stop analysis at. More... | |
| integer | time_points = 1 |
| Number of desired time slices. More... | |
| logical, public | density_x = .FALSE. |
| Toggle output of real-space density. More... | |
| logical, public | density_k = .FALSE. |
| Toggle output of momentum-space density. More... | |
| logical, public | pnot = .FALSE. |
| Toggle calculation of nonescape probability (density-related). More... | |
| real *8, public | xstart = 0.d0 |
| Start of P_not integration. More... | |
| real *8, public | xend = 0.d0 |
| Stop of P_not integration. More... | |
| real *8, public | ystart = 0.d0 |
| Start of P_not integration. More... | |
| real *8, public | yend = 0.d0 |
| Stop of P_not integration. More... | |
| real *8, public | zstart = 0.d0 |
| Start of P_not integration. More... | |
| real *8, public | zend = 0.d0 |
| Stop of P_not integration. More... | |
| logical, public | phase = .FALSE. |
| Toggle the output of the Phase and Averaged Phase. More... | |
| logical, public | gradient = .FALSE. |
| Toggle the output of the Phases' Gradients. More... | |
| logical, public | vorticity = .FALSE. |
| Toggle the output of the Vorticity. More... | |
| logical, public | cavityorder = .FALSE. |
| Toggle output of order parameters Theta and B for cavity treatment (compare Nature 464, 1301 (2010)). More... | |
| logical, public | correlations_x = .FALSE. |
| Toggle output of full Reduced one-body and two-body densities in real-space. More... | |
| logical, public | correlations_k = .FALSE. |
| Toggle output of full Reduced one-body and two-body densities in k-space. More... | |
| logical, public | structurefactor =.FALSE. |
| Toggle output of nonlocal correlations (rho2(r,r_ref,r,r_ref)) and dynamic structure factor (FT of nonlocal correlations minus 1) More... | |
| real *8, public | xref = 0.d0 |
| x value of reference point for structure factor and nonlocal correlations More... | |
| real *8, public | yref = 0.d0 |
| y value of reference point for structure factor and nonlocal correlations More... | |
| real *8, public | zref = 0.d0 |
| z value of reference point for structure factor and nonlocal correlations More... | |
| logical, public | correlation_coefficient |
| toggle output of correlation coefficient. More... | |
| logical, public | skewcorr1d_x = .FALSE. |
| Toggle output of skew Reduced one-body and two-body densities in real-space in one-dimensional analysis. More... | |
| logical, public | skewcorr1d_k = .FALSE. |
| Toggle output of skew Reduced one-body and two-body densities in k-space in one-dimensional analysis. More... | |
| logical, public | geminals = .FALSE. |
| Toggle output of natural geminal occupations. More... | |
| logical, public | fullgeminals = .FALSE. |
| Toggle output of natural geminals and natural geminal occupations. More... | |
| logical, public | corr1restr = .FALSE. |
| Toggle output of restricted Reduced one-body density in real-space. More... | |
| logical, public | corr2restr = .FALSE. |
| Toggle output of restricted Reduced two-body density in real-space. More... | |
| logical, public | corr1restrmom = .FALSE. |
| Toggle output of restricted Reduced one-body density in k-space. More... | |
| logical, public | corr2restrmom = .FALSE. |
| Toggle output of restricted Reduced two-body density in k-space. More... | |
| real *8, public | xini1 = 0.d0 |
| Start of restricted one-body density. More... | |
| real *8, public | xfin1 = 0.d0 |
| Stop of restricted one-body density. More... | |
| real *8, public | xini2 = 0.d0 |
| Start of restricted two-body density. More... | |
| real *8, public | xfin2 = 0.d0 |
| Stop of restricted two-body density. More... | |
| real *8, public | kxini1 = 0.d0 |
| Start of restricted one-body k-space density. More... | |
| real *8, public | kxfin1 = 0.d0 |
| Stop of restricted one-body k-space density. More... | |
| real *8, public | kxini2 = 0.d0 |
| Start of restricted two-body k-space density. More... | |
| real *8, public | kxfin2 = 0.d0 |
| Stop of restricted two-body k-space density. More... | |
| integer, public | xpts2 =0 |
| Number of point for restricted two-body density. More... | |
| integer, public | kpts2 =0 |
| Number of point for restricted two-body k-space density. More... | |
| integer, public | xpts1 =0 |
| Number of point for restricted one-body density. More... | |
| integer, public | kpts1 =0 |
| Number of point for restricted one-body k-space density. More... | |
| real *8, public | x1slice = 0.d0 |
| Specify cut through 2D correlation functions. More... | |
| real *8, public | y1slice = 0.d0 |
| Specify cut through 2D correlation functions. More... | |
| real *8, public | x2slice = 0.d0 |
| Specify cut through 2D correlation functions. More... | |
| real *8, public | y2slice = 0.d0 |
| Specify cut through 2D correlation functions. More... | |
| logical, public | x1const = .FALSE. |
| Specify cut axis through 2D correlation functions. More... | |
| logical, public | y1const = .FALSE. |
| Specify cut axis through 2D correlation functions. More... | |
| logical, public | x2const = .FALSE. |
| Specify cut axis through 2D correlation functions. More... | |
| logical, public | y2const = .FALSE. |
| Specify cut axis through 2D correlation functions. More... | |
| logical, public | realspace2d = .FALSE. |
| Toggle output of 2D correlation functions in real space. More... | |
| logical, public | momspace2d = .FALSE. |
| Toggle output of 2D correlation function in k-space. More... | |
| logical, public | realskew2d = .FALSE. |
| Toggle output of 2D skew diagonal correlation function. More... | |
| logical, public | momskew2d = .FALSE. |
| Toggle output of 2D skew diagonal correlation function in k-space. More... | |
| logical, public | zeropadding2d = .FALSE. |
| Zero-Padding for the output of 2D-k-space-quantities (increases resolution). More... | |
| integer, public | dilation2d = 1 |
| By which factor to increase the resolution of 2D-k-space. More... | |
| logical, public | proj_x = .FALSE. |
| Calculate an effective potential from a 2D-density. More... | |
| character(len=1), public | dir ='X' |
| Specify coordinate which is traced for the effective potential. More... | |
| logical, public | l_z = .FALSE. |
| Toggle calculation of the matrix elements of the angular momentum in z direction. More... | |
| logical, public | entropy = .FALSE. |
| Toggle the output of different entropy measures. More... | |
| logical, public | nbody_c_entropy = .FALSE. |
| Toggle the Computation of different full N-body entropy. More... | |
| logical, public | twobody_entropy = .FALSE. |
| Toggle output of shannon entropy of two-body (momentum and real-space) density. More... | |
| logical, public | singleshot_analysis = .FALSE. |
| Toggle the output of random deviates of the N-body density matrix. More... | |
| logical, public | singleshot_ftanalysis = .FALSE. |
| Toggle the output of random deviates of the N-body momentum density matrix. More... | |
| integer, public | nshots = 10 |
| Number of single shots (random deviates of the N-body density) to compute. More... | |
| logical, public | centreofmass = .FALSE. |
| Toggle sampling of centre-of-mass operator. More... | |
| logical, public | centreofmomentum = .FALSE. |
| Toggle sampling of centre-of-momentum operator. More... | |
| logical, public | shotvariance |
| Compute the shot-to-shot variance for NSamples shots. More... | |
| integer, public | nsamples = 10000 |
| Number of samples to make from the centre-of-mass operator. More... | |
| logical, public | lossops = .FALSE. |
| Calculate expectation values of Loss-Operators (!!! Currently only for N=2 in 1D !!!) More... | |
| real *8, public | border =0.d0 |
| Where to split the Hilbert space in the calculation of the exp. val. of the loss operators. More... | |
| logical, public | loc_frag = .FALSE. |
| Calculate local fragmentation (!!! experimental !!!). More... | |
| real *8, public | border_lf =0.d0 |
| Where the Hilbert space is split for the local fragmentation analysis. More... | |
| logical, public | autocorr = .FALSE. |
| Calculate autocorrelation function (!!! experimental !!!) More... | |
| real *8, public | tautocorr =0.d0 |
| Reference time for the autocorrelation function. More... | |
| logical, public | anyordercorrelations_x = .FALSE. |
| toggle output of higher order correlations rho(ref_r,...,ref_r,r_order-1,r_order-2) More... | |
| logical, public | anyordercorrelations_k = .FALSE. |
| toggle output of higher order momentum correlations rho(ref_r,...,ref_r,r_order-1,r_order-2) More... | |
| integer, public | order = 10 |
| order up to which correlation functions are output More... | |
| logical, public | oned = .TRUE. |
| toggle computation of higher order correlation functions as a function of a single variable More... | |
| logical, public | twod = .FALSE. |
| toggle computation of higher order correlation functions as a function of two variables More... | |
| real *8, public | c_ref_x = 0.d0 |
| x-value of reference point of correlation functions More... | |
| real *8, public | c_ref_y = 0.d0 |
| y-value of reference point of correlation functions More... | |
| real *8, public | c_ref_z = 0.d0 |
| z-value of reference point of correlation functions More... | |
| logical, public | get_lr |
| Toggle LR-MCTDHB analysis. More... | |
| integer, public | lr_maxsil |
| Maximum number of Krylov basis vectors for LR-MCTDHB analysis. More... | |
This module contains the variables that constitute the input of the analysis program. The input variables are grouped in different namelists.
| logical, public analysis_input_variables::anyordercorrelations_k = .FALSE. |
toggle output of higher order momentum correlations rho(ref_r,...,ref_r,r_order-1,r_order-2)
| logical, public analysis_input_variables::anyordercorrelations_x = .FALSE. |
toggle output of higher order correlations rho(ref_r,...,ref_r,r_order-1,r_order-2)
| logical, public analysis_input_variables::autocorr = .FALSE. |
Calculate autocorrelation function (!!! experimental !!!)
| logical, public analysis_input_variables::autodilation =.FALSE. |
If set to true, Kdip is used to evaluate optimal dilation for FFTs.
| real*8, public analysis_input_variables::border =0.d0 |
Where to split the Hilbert space in the calculation of the exp. val. of the loss operators.
| real*8, public analysis_input_variables::border_lf =0.d0 |
Where the Hilbert space is split for the local fragmentation analysis.
| real*8, public analysis_input_variables::c_ref_x = 0.d0 |
x-value of reference point of correlation functions
| real*8, public analysis_input_variables::c_ref_y = 0.d0 |
y-value of reference point of correlation functions
| real*8, public analysis_input_variables::c_ref_z = 0.d0 |
z-value of reference point of correlation functions
| logical, public analysis_input_variables::cavityorder = .FALSE. |
Toggle output of order parameters Theta and B for cavity treatment (compare Nature 464, 1301 (2010)).
| logical, public analysis_input_variables::centreofmass = .FALSE. |
Toggle sampling of centre-of-mass operator.
| logical, public analysis_input_variables::centreofmomentum = .FALSE. |
Toggle sampling of centre-of-momentum operator.
| logical, public analysis_input_variables::coefficients_output = .FALSE. |
Toggle the output of the coefficients in ASCII files.
| logical, public analysis_input_variables::corr1restr = .FALSE. |
Toggle output of restricted Reduced one-body density in real-space.
| logical, public analysis_input_variables::corr1restrmom = .FALSE. |
Toggle output of restricted Reduced one-body density in k-space.
| logical, public analysis_input_variables::corr2restr = .FALSE. |
Toggle output of restricted Reduced two-body density in real-space.
| logical, public analysis_input_variables::corr2restrmom = .FALSE. |
Toggle output of restricted Reduced two-body density in k-space.
| logical, public analysis_input_variables::correlation_coefficient |
toggle output of correlation coefficient.
| logical, public analysis_input_variables::correlations_k = .FALSE. |
Toggle output of full Reduced one-body and two-body densities in k-space.
| logical, public analysis_input_variables::correlations_x = .FALSE. |
Toggle output of full Reduced one-body and two-body densities in real-space.
| logical, public analysis_input_variables::density_k = .FALSE. |
Toggle output of momentum-space density.
| logical, public analysis_input_variables::density_x = .FALSE. |
Toggle output of real-space density.
| integer, public analysis_input_variables::dilation = 1 |
controls the factor by which the momentum space resolution is increased by dilation of real space grid.
| integer, public analysis_input_variables::dilation2d = 1 |
By which factor to increase the resolution of 2D-k-space.
| character(len=1), public analysis_input_variables::dir ='X' |
Specify coordinate which is traced for the effective potential.
| logical, public analysis_input_variables::entropy = .FALSE. |
Toggle the output of different entropy measures.
| logical, public analysis_input_variables::ftorbitals_output = .FALSE. |
Toggle the output of the Fourier transformed orbitals in ASCII files.
| logical, public analysis_input_variables::fullgeminals = .FALSE. |
Toggle output of natural geminals and natural geminal occupations.
| logical, public analysis_input_variables::geminals = .FALSE. |
Toggle output of natural geminal occupations.
| logical, public analysis_input_variables::get_lr |
Toggle LR-MCTDHB analysis.
| logical, public analysis_input_variables::geta = .FALSE. |
Toggle separate output of Apair=W_kkjj with k\=j and Adiag=W_jjjj.
| logical, public analysis_input_variables::gradient = .FALSE. |
Toggle the output of the Phases' Gradients.
| logical, public analysis_input_variables::hamiltonianelements_output = .FALSE. |
Toggle output of one-body and two-body Hamiltonian matrix elements h_kq and W_kqsl.
| real*8, public analysis_input_variables::kdip = 0.00001d0 |
Controls the cutoff to calculate the dilation if AutoDilation is True.
| integer, public analysis_input_variables::kpts1 =0 |
Number of point for restricted one-body k-space density.
| integer, public analysis_input_variables::kpts2 =0 |
Number of point for restricted two-body k-space density.
| real*8, public analysis_input_variables::kxfin1 = 0.d0 |
Stop of restricted one-body k-space density.
| real*8, public analysis_input_variables::kxfin2 = 0.d0 |
Stop of restricted two-body k-space density.
| real*8, public analysis_input_variables::kxini1 = 0.d0 |
Start of restricted one-body k-space density.
| real*8, public analysis_input_variables::kxini2 = 0.d0 |
Start of restricted two-body k-space density.
| logical, public analysis_input_variables::l_z = .FALSE. |
Toggle calculation of the matrix elements of the angular momentum in z direction.
| logical, public analysis_input_variables::loc_frag = .FALSE. |
Calculate local fragmentation (!!! experimental !!!).
| logical, public analysis_input_variables::lossops = .FALSE. |
Calculate expectation values of Loss-Operators (!!! Currently only for N=2 in 1D !!!)
| integer, public analysis_input_variables::lr_maxsil |
Maximum number of Krylov basis vectors for LR-MCTDHB analysis.
| logical, public analysis_input_variables::matrixelements_output = .FALSE. |
Toggle output of one-body and two-body reduced density matrix elements rho_kq and rho_kqsl.
| logical, public analysis_input_variables::momskew2d = .FALSE. |
Toggle output of 2D skew diagonal correlation function in k-space.
| logical, public analysis_input_variables::momspace2d = .FALSE. |
Toggle output of 2D correlation function in k-space.
| logical, public analysis_input_variables::nbody_c_entropy = .FALSE. |
Toggle the Computation of different full N-body entropy.
| integer, public analysis_input_variables::nsamples = 10000 |
Number of samples to make from the centre-of-mass operator.
| integer, public analysis_input_variables::nshots = 10 |
Number of single shots (random deviates of the N-body density) to compute.
| logical, public analysis_input_variables::oned = .TRUE. |
toggle computation of higher order correlation functions as a function of a single variable
| logical, public analysis_input_variables::orbitals_output = .FALSE. |
Toggle the output of the orbitals in ASCII files.
| integer, public analysis_input_variables::order = 10 |
order up to which correlation functions are output
| logical, public analysis_input_variables::phase = .FALSE. |
Toggle the output of the Phase and Averaged Phase.
| logical, public analysis_input_variables::pnot = .FALSE. |
Toggle calculation of nonescape probability (density-related).
| logical, public analysis_input_variables::proj_x = .FALSE. |
Calculate an effective potential from a 2D-density.
| logical, public analysis_input_variables::realskew2d = .FALSE. |
Toggle output of 2D skew diagonal correlation function.
| logical, public analysis_input_variables::realspace2d = .FALSE. |
Toggle output of 2D correlation functions in real space.
| logical, public analysis_input_variables::shotvariance |
Compute the shot-to-shot variance for NSamples shots.
| logical, public analysis_input_variables::singleshot_analysis = .FALSE. |
Toggle the output of random deviates of the N-body density matrix.
| logical, public analysis_input_variables::singleshot_ftanalysis = .FALSE. |
Toggle the output of random deviates of the N-body momentum density matrix.
| logical, public analysis_input_variables::skewcorr1d_k = .FALSE. |
Toggle output of skew Reduced one-body and two-body densities in k-space in one-dimensional analysis.
| logical, public analysis_input_variables::skewcorr1d_x = .FALSE. |
Toggle output of skew Reduced one-body and two-body densities in real-space in one-dimensional analysis.
| logical, public analysis_input_variables::structurefactor =.FALSE. |
Toggle output of nonlocal correlations (rho2(r,r_ref,r,r_ref)) and dynamic structure factor (FT of nonlocal correlations minus 1)
| real*8, public analysis_input_variables::tautocorr =0.d0 |
Reference time for the autocorrelation function.
| real*8 analysis_input_variables::time_cic_max |
| real*8 analysis_input_variables::time_from = -666.d0 |
Time to start analysis from.
| integer analysis_input_variables::time_points = 1 |
Number of desired time slices.
| real*8 analysis_input_variables::time_psi_max |
| real*8 analysis_input_variables::time_to = -666.d0 |
Time to stop analysis at.
| logical, public analysis_input_variables::total_energy = .FALSE. |
| logical, public analysis_input_variables::twobody_entropy = .FALSE. |
Toggle output of shannon entropy of two-body (momentum and real-space) density.
| logical, public analysis_input_variables::twod = .FALSE. |
toggle computation of higher order correlation functions as a function of two variables
| logical, public analysis_input_variables::vorticity = .FALSE. |
Toggle the output of the Vorticity.
| logical, public analysis_input_variables::x1const = .FALSE. |
Specify cut axis through 2D correlation functions.
| real*8, public analysis_input_variables::x1slice = 0.d0 |
Specify cut through 2D correlation functions.
| logical, public analysis_input_variables::x2const = .FALSE. |
Specify cut axis through 2D correlation functions.
| real*8, public analysis_input_variables::x2slice = 0.d0 |
Specify cut through 2D correlation functions.
| real*8, public analysis_input_variables::xend = 0.d0 |
Stop of P_not integration.
| real*8, public analysis_input_variables::xfin1 = 0.d0 |
Stop of restricted one-body density.
| real*8, public analysis_input_variables::xfin2 = 0.d0 |
Stop of restricted two-body density.
| real*8, public analysis_input_variables::xini1 = 0.d0 |
Start of restricted one-body density.
| real*8, public analysis_input_variables::xini2 = 0.d0 |
Start of restricted two-body density.
| integer, public analysis_input_variables::xpts1 =0 |
Number of point for restricted one-body density.
| integer, public analysis_input_variables::xpts2 =0 |
Number of point for restricted two-body density.
| real*8, public analysis_input_variables::xref = 0.d0 |
x value of reference point for structure factor and nonlocal correlations
| real*8, public analysis_input_variables::xstart = 0.d0 |
Start of P_not integration.
| logical, public analysis_input_variables::y1const = .FALSE. |
Specify cut axis through 2D correlation functions.
| real*8, public analysis_input_variables::y1slice = 0.d0 |
Specify cut through 2D correlation functions.
| logical, public analysis_input_variables::y2const = .FALSE. |
Specify cut axis through 2D correlation functions.
| real*8, public analysis_input_variables::y2slice = 0.d0 |
Specify cut through 2D correlation functions.
| real*8, public analysis_input_variables::yend = 0.d0 |
Stop of P_not integration.
| real*8, public analysis_input_variables::yref = 0.d0 |
y value of reference point for structure factor and nonlocal correlations
| real*8, public analysis_input_variables::ystart = 0.d0 |
Start of P_not integration.
| real*8, public analysis_input_variables::zend = 0.d0 |
Stop of P_not integration.
| logical, public analysis_input_variables::zeropadding2d = .FALSE. |
Zero-Padding for the output of 2D-k-space-quantities (increases resolution).
| real*8, public analysis_input_variables::zref = 0.d0 |
z value of reference point for structure factor and nonlocal correlations
| real*8, public analysis_input_variables::zstart = 0.d0 |
Start of P_not integration.
1.8.6 
