Activity for DFTBaby

  • Duck Duck committed [843d84] on Code

    Avoid a crash in plot_pads if no display can be found.

  • Duck Duck committed [6d14b2] on Code

    avoid overlapping subplots

  • Duck Duck committed [a72265] on Code

    On the cluster there is no display. PAD files are plotted and saved

  • Duck Duck committed [4debb7] on Code

    simplify compilation of pylibxc wrapper. The include paths

  • Duck Duck committed [c48951] on Code

    Fragments: pad or truncate trajectories before analysing fragments

  • Duck Duck committed [da527a] on Code

    fix bug when initial_state = "brightest" or "fragment"

  • Duck Duck committed [461ca3] on Code

    After removing the global import of matplotlib, the long header at

  • Duck Duck committed [51203e] on Code

    floats cannot be used as indices

  • Duck Duck committed [37c3e6] on Code

    Catch error when scratch folder is not writable and inform the user about it.

  • Duck Duck committed [b100d9] on Code

    fix missing lapack library

  • Duck Duck committed [5d9119] on Code

    include environment.yml in MANIFEST

  • Duck Duck committed [519dcc] on Code

    Conda environment with all dependencies for the deprectated python 2.7

  • Duck Duck committed [084e63]

    additional fragment is only created if there are unassigned atoms

  • Duck Duck committed [24b5f4]

    FTDM is normalized by sum(P**2) and unassigned atom indices are added to a separate fragment

  • Duck Duck committed [89836b]

    align CI coefficients before computing FTDM from wavevector, fix bug in interpolation of Slater-Koster tables

  • Duck Duck committed [09f205]

    compute FTDM from electronic wavevector of trajectory, superposition of excited adiabatic states

  • Duck Duck committed [790db0]

    backup

  • Duck Duck committed [10160d]

    In COSMO the self-interaction of charge smeared out over a segment Sm is amm = 3.8 Sm^{-1/2}, added the square root

  • Duck Duck committed [1a7d1f]

    plot lone pairs in Lewis structures

  • Duck Duck committed [1cc62a]

    boron with sextet in Lewis structures

  • Duck Duck committed [fa4ae7]

    show_molcoords.py can also compute Wiener number

  • Duck Duck committed [04f20c]

    read vibrational normal modes from molden file

  • Duck Duck committed [527488]

    revised QY paper

  • Duck Duck committed [cbb3f1]

    fixed bug in sline interpolation

  • Duck Duck committed [8a5ca0]

    singlet fission

  • Duck Duck committed [7fcd80]

    Josef Michl's Festschrift

  • Duck Duck committed [1a3b1d]

    fixed a bug in the measurement of temperature, generate initial conditions for MD simulation from force field dynamics

  • Duck Duck committed [80662f]

    backup

  • Duck Duck committed [d5b0a1]

    simple implementation of Free Energy Perturbation theory with dual topology

  • Duck Duck committed [55e76b]

    explained how command line arguments are parsed, read mol files in V3000 format

  • Duck Duck committed [d820ca]

    symmetrize molecule for given point group

  • Duck Duck committed [cc9f95]

    write version string

  • Duck Duck committed [4c38ae]

    manuscript for QY in J-aggregates, fixed reader for MOL format

  • Duck Duck committed [2626a6]

    read Lewis structure from MOL file

  • Duck Duck committed [dc2333]

    added changes from Freiburg/June/2020

  • Duck Duck committed [6a9a89]

    atom types are assigned to each fragment separately

  • Duck Duck committed [acf4e3]

    add random perturbation before optimizing 2D geometries

  • Duck Duck committed [2e18d4]

    NAC vectors based on transition density matrix between excited states

  • Duck Duck committed [c06343]

    simplex algorithm without matrix inversion

  • Duck Duck committed [75ebed]

    All Lewis structures are enumerated, but sometimes the matrix A_B is singular

  • Duck Duck committed [19f4dc]

    All Lewis structures are enumerated, but sometimes the matrix A_B is singular

  • Duck Duck committed [afeed3]

    enumerate all resonance structures by brute force

  • Duck Duck committed [b2d410]

    constant T dynamics with DREIDING force field

  • Duck Duck committed [9bc945]

    compute FTDM on the fly, added example

  • Duck Duck committed [ef2972]

    fixed bug in dftbaby.sh

  • Duck Duck committed [7252fc]

    time series of FTDM for current state during dynamics

  • Duck Duck committed [6a5139]

    The fragments used for localizing orbitals can be specified as an option, allowing fragmentation of systems that do not consist of disconnected fragments

  • Duck Duck committed [3a042a]

    print warning if projection of initial diabatic onto adiabatic states is to low instead of aborting

  • Duck Duck committed [0bbfe4]

    visualize configurations from MD trajectories as 2D scatter plots using t-SNE

  • Duck Duck committed [8d8d1a]

    replaced OpenMP schedule(dynamic) with schedule(runtime)

  • Duck Duck committed [6c9235]

    show eigenvectors of eigenchannels, visualizer for molden files

  • Duck Duck committed [770ea1]

    limiting form for small x for Coulomb functions and spherical Bessel functions

  • Duck Duck committed [a8c3c2]

    project Dyson orbitals onto bound orbitals to remove component in the continuum

  • Duck Duck committed [568df6]

    module for reading geometry, contracted spherical GTOs and MO coefficients from molden file

  • Duck Duck committed [df3c45]

    documentation of electroSka

  • Duck Duck committed [05844d]

    identify resonances, read input from json file

  • Duck Duck committed [f1ef3f]

    read forces from Checkpoint files generated by QChem

  • Duck Duck committed [5fad6e]

    fixed bug that led to beta2 outside valid interval [-1,2]

  • Duck Duck committed [90beae]

    cleaned up code for (C)MS, there is still a bug in the calculation of PADs, beta > 2!

  • Duck Duck committed [93985c]

    Sphinx compatible documentation of DFTB.MultipleScattering.MuffinTin

  • Duck Duck committed [29d11a]

    covalent radii for all elements

  • Duck Duck committed [080dbc]

    multiple scattering in muffin-tin approximation, eigenenergies of H2+ agree with MT+L=0 in Wastberg's paper

  • Duck Duck committed [802616]

    extract geometries from Gaussian log-file

  • Duck Duck committed [11a2c4]

    NEB scan with Gaussian 09

  • Duck Duck committed [6c0114]

    NEB scan with Gaussian 09

  • Duck Duck committed [228663]

    backup

  • Duck Duck committed [2de292]

    porphyrin Monte Carlo growth

  • Duck Duck committed [5419d2]

    repulsive potentials can be loaded from non-standard locations

  • Duck Duck committed [f225d5]

    molecular polyominos reactivity

  • Duck Duck committed [90a837]

    plot reactivity of polyominos

  • Duck Duck committed [7f8858]

    allow to select solvent points based on lambda expression

  • Duck Duck committed [f6d13c]

    removed OptionParserFuncWrapper from utils module

  • Duck Duck committed [324a4a]

    backup

  • Duck Duck committed [da886f]

    bound orbitals can be normalized

  • Duck Duck committed [956409]

    backup

  • Duck Duck committed [539fa3]

    poster for Split

  • Duck Duck committed [047a7a]

    backup

  • Duck Duck committed [e7a596]

    kappa = 0 point is skipped

  • Duck Duck committed [1efb2a]

    backup before cleaning up multiple scattering code

  • Duck Duck committed [f0f96a]

    spurious solutions are eliminated based on the norm of the C^I coefficients

  • Duck Duck committed [c4fa13]

    backup

  • Duck Duck committed [db4d01]

    backup

  • Duck Duck committed [a19c19]

    backup

  • Duck Duck committed [414767]

    something's still wrong

  • Duck Duck committed [7dc3d7]

    backup

  • Duck Duck committed [aad68d]

    backup

  • Duck Duck committed [5bd4cd]

    localized orbitals: overlap is computed between CSF's

  • Duck Duck committed [e66457]

    backup

  • Duck Duck committed [88ea89]

    fixed bug in orbital localization

  • Duck Duck committed [7e9881]

    particle hole charges, orbital localization, initial guess for non-Hermitian Davidson diagonalization

  • Duck Duck committed [fe3822]

    backup

  • Duck Duck committed [6a9e8f]

    average fragment data

  • Duck Duck committed [c6e844]

    backup

  • Duck Duck committed [e36e4f]

    fixed calculation of i_l(x) for x < 1

  • Duck Duck committed [060020]

    backup

  • Duck Duck committed [e32901]

    E < V_II seems to work better, now

  • Duck Duck committed [7e700e]

    Now the same definition for k_l(x) is used as in Johnson's 1973 article

  • Duck Duck committed [cce0b5]

    expansion theorems work, but I would like to remove the factor (-1)^l from the definition of k_l(x)

  • Duck Duck committed [b70276]

    backup

  • Duck Duck committed [956be0]

    upward iteration is not stable for modified spherical Bessel function of second kind i_l

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