Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Multilevel molecule #114

Open
wants to merge 75 commits into
base: master
Choose a base branch
from
Open

Multilevel molecule #114

wants to merge 75 commits into from

Commits on Mar 19, 2019

  1. Merge pull request #1 from tmancal74/master

    test
    slamavl authored Mar 19, 2019
    Configuration menu
    Copy the full SHA
    8b1727d View commit details
    Browse the repository at this point in the history

Commits on Apr 9, 2019

  1. aggregate_base: Added possibility to use multilevel monomers in an ag…

    …gregate. Generalized aggregate build pocedure to allow external definition of bands for electronic states. Generalized coupling calculation and storage for interaction between multilevel monomers.
    
    hamiltonian: Allow hamiltonian blocks with zero size.
    slamavl committed Apr 9, 2019
    Configuration menu
    Copy the full SHA
    4521a56 View commit details
    Browse the repository at this point in the history
  2. Configuration menu
    Copy the full SHA
    9ec8bf5 View commit details
    Browse the repository at this point in the history
  3. Minor corrections

    slamavl committed Apr 9, 2019
    Configuration menu
    Copy the full SHA
    c2d95c3 View commit details
    Browse the repository at this point in the history
  4. Minor correction2

    slamavl committed Apr 9, 2019
    Configuration menu
    Copy the full SHA
    6111768 View commit details
    Browse the repository at this point in the history
  5. Test

    slamavl committed Apr 9, 2019
    Configuration menu
    Copy the full SHA
    df07796 View commit details
    Browse the repository at this point in the history

Commits on May 17, 2019

  1. Agreagte-base: Added possibility to use effective transition widths f…

    …or multilevel molecules. Added laboratory information to the aggregate class - needed for calculation with real pulses.
    slamavl committed May 17, 2019
    Configuration menu
    Copy the full SHA
    4df82ac View commit details
    Browse the repository at this point in the history
  2. Agregate_spectroscopy: Added possibility to load laboratory into aggr…

    …egate - for realistic pulses. Added two patways which allow relaxation to the ground ground state.
    slamavl committed May 17, 2019
    Configuration menu
    Copy the full SHA
    1607d2f View commit details
    Browse the repository at this point in the history
  3. Configuration menu
    Copy the full SHA
    e37a32f View commit details
    Browse the repository at this point in the history
  4. DIagramatics: When pulses are defined transition dipoles are rescalle…

    …d according to the electric field.
    slamavl committed May 17, 2019
    Configuration menu
    Copy the full SHA
    8ebdd86 View commit details
    Browse the repository at this point in the history
  5. Configuration menu
    Copy the full SHA
    e631b8a View commit details
    Browse the repository at this point in the history
  6. Configuration menu
    Copy the full SHA
    1e7481d View commit details
    Browse the repository at this point in the history
  7. Configuration menu
    Copy the full SHA
    28514b2 View commit details
    Browse the repository at this point in the history
  8. Merge pull request #2 from slamavl/contribution2

    Extended 2D and pump-probe spectra simulation for multilevel molecules.
    slamavl authored May 17, 2019
    Configuration menu
    Copy the full SHA
    ee8f096 View commit details
    Browse the repository at this point in the history

Commits on Nov 5, 2019

  1. Agregate base: Added possibility to set coupling externaly and read c…

    …oupling from Hamiltonian matrix. The rotatory strength matrix in site basis is also calculated and added as RR during agregate build.
    slamavl committed Nov 5, 2019
    Configuration menu
    Copy the full SHA
    dbf3efa View commit details
    Browse the repository at this point in the history
  2. Aggregate_spectroscopy: Add relaxation from the single excited state …

    …block to the ground states
    slamavl committed Nov 5, 2019
    Configuration menu
    Copy the full SHA
    f233539 View commit details
    Browse the repository at this point in the history
  3. Configuration menu
    Copy the full SHA
    560c802 View commit details
    Browse the repository at this point in the history
  4. Configuration menu
    Copy the full SHA
    0c1a5a4 View commit details
    Browse the repository at this point in the history
  5. abscalculator: Correct correlation function and reorganization form m…

    …ultilevel monomers. Calculate all linear spectra at once (Abs, Fluor. and CD)
    slamavl committed Nov 5, 2019
    Configuration menu
    Copy the full SHA
    005ea0c View commit details
    Browse the repository at this point in the history
  6. Configuration menu
    Copy the full SHA
    7fbbe3d View commit details
    Browse the repository at this point in the history
  7. Configuration menu
    Copy the full SHA
    059a7cd View commit details
    Browse the repository at this point in the history
  8. Configuration menu
    Copy the full SHA
    dd21efd View commit details
    Browse the repository at this point in the history
  9. Merge pull request #3 from slamavl/contribution2

    Contribution2
    slamavl authored Nov 5, 2019
    Configuration menu
    Copy the full SHA
    66c52ac View commit details
    Browse the repository at this point in the history
  10. Add files via upload

    slamavl authored Nov 5, 2019
    Configuration menu
    Copy the full SHA
    8933066 View commit details
    Browse the repository at this point in the history
  11. Saving pump-probe figures

    slamavl committed Nov 5, 2019
    Configuration menu
    Copy the full SHA
    8928336 View commit details
    Browse the repository at this point in the history
  12. None

    slamavl committed Nov 5, 2019
    Configuration menu
    Copy the full SHA
    28e193d View commit details
    Browse the repository at this point in the history
  13. Configuration menu
    Copy the full SHA
    965b58f View commit details
    Browse the repository at this point in the history
  14. None

    slamavl committed Nov 5, 2019
    Configuration menu
    Copy the full SHA
    f93524f View commit details
    Browse the repository at this point in the history
  15. None

    slamavl committed Nov 5, 2019
    Configuration menu
    Copy the full SHA
    1b06e09 View commit details
    Browse the repository at this point in the history
  16. None

    slamavl committed Nov 5, 2019
    Configuration menu
    Copy the full SHA
    8b2369e View commit details
    Browse the repository at this point in the history
  17. Merge pull request #4 from slamavl/contribution2

    Contribution2
    slamavl authored Nov 5, 2019
    Configuration menu
    Copy the full SHA
    535c4bc View commit details
    Browse the repository at this point in the history

Commits on Dec 9, 2019

  1. aggregate_base: Add Possibility to include magnetic transition dipole…

    … moment for calculation of the CD sspectra. Added definition of the rotatory strength in velocity gauge
    slamavl committed Dec 9, 2019
    Configuration menu
    Copy the full SHA
    61f112d View commit details
    Browse the repository at this point in the history
  2. molecules: Added velocity and magnetic transition dipole moment (in g…

    …auge independent form)
    slamavl committed Dec 9, 2019
    Configuration menu
    Copy the full SHA
    acfe99a View commit details
    Browse the repository at this point in the history
  3. units: Corrected definition of the dipole units and conversion factor…

    …s to be consistent with the default units and to tramsform the same way as the energy
    slamavl committed Dec 9, 2019
    Configuration menu
    Copy the full SHA
    2d67280 View commit details
    Browse the repository at this point in the history
  4. abscalculator: Add opossibility to calculate absorption and CD spectr…

    …a with only gaussian broadening of the stick spectra - good for comparison with QM softwares
    slamavl committed Dec 9, 2019
    Configuration menu
    Copy the full SHA
    299d67e View commit details
    Browse the repository at this point in the history
  5. Export of the spectra

    slamavl committed Dec 9, 2019
    Configuration menu
    Copy the full SHA
    5592d4d View commit details
    Browse the repository at this point in the history

Commits on Dec 11, 2019

  1. Configuration menu
    Copy the full SHA
    a4e779d View commit details
    Browse the repository at this point in the history

Commits on Jan 29, 2020

  1. Configuration menu
    Copy the full SHA
    f1da0f2 View commit details
    Browse the repository at this point in the history
  2. Added possibility to cleate aggregates from multilevel molecules. The…

    … band assignment is obtained from molecule definition without external definition
    slamavl committed Jan 29, 2020
    Configuration menu
    Copy the full SHA
    934d63f View commit details
    Browse the repository at this point in the history
  3. Configuration menu
    Copy the full SHA
    9dfa379 View commit details
    Browse the repository at this point in the history
  4. Fix of the lifetime broadening for calculation of the linear spectra.…

    … Now working also for the higher excitonic states than the first one.
    slamavl committed Jan 29, 2020
    Configuration menu
    Copy the full SHA
    b695f7d View commit details
    Browse the repository at this point in the history
  5. Merge pull request #5 from slamavl/contribution2

    Contribution2
    slamavl authored Jan 29, 2020
    Configuration menu
    Copy the full SHA
    cfe2d12 View commit details
    Browse the repository at this point in the history
  6. Revert "Fix of the lifetime broadening for calculation of the linear …

    …spectra. Now working also for the higher excitonic states than the first one."
    
    his reverts commit b695f7d.
    slamavl committed Jan 29, 2020
    Configuration menu
    Copy the full SHA
    673fb23 View commit details
    Browse the repository at this point in the history
  7. Revert "Revert "Fix of the lifetime broadening for calculation of the…

    … linear spectra. Now working also for the higher excitonic states than the first one.""
    
    This reverts commit 673fb23.
    slamavl committed Jan 29, 2020
    Configuration menu
    Copy the full SHA
    b10953b View commit details
    Browse the repository at this point in the history
  8. Merge branch 'master' of https://github.com/tmancal74/quantarhei into…

    … multilevel_build_only
    slamavl committed Jan 29, 2020
    Configuration menu
    Copy the full SHA
    d0f952d View commit details
    Browse the repository at this point in the history
  9. Configuration menu
    Copy the full SHA
    2840cd8 View commit details
    Browse the repository at this point in the history
  10. Configuration menu
    Copy the full SHA
    64e3680 View commit details
    Browse the repository at this point in the history
  11. Configuration menu
    Copy the full SHA
    663fdd8 View commit details
    Browse the repository at this point in the history
  12. Configuration menu
    Copy the full SHA
    024672a View commit details
    Browse the repository at this point in the history

Commits on Feb 3, 2020

  1. Configuration menu
    Copy the full SHA
    ee7c7f0 View commit details
    Browse the repository at this point in the history
  2. Configuration menu
    Copy the full SHA
    b092294 View commit details
    Browse the repository at this point in the history
  3. New examples

    slamavl committed Feb 3, 2020
    Configuration menu
    Copy the full SHA
    b04f02a View commit details
    Browse the repository at this point in the history
  4. Configuration menu
    Copy the full SHA
    c6e2cd6 View commit details
    Browse the repository at this point in the history
  5. Configuration menu
    Copy the full SHA
    cebd89c View commit details
    Browse the repository at this point in the history
  6. Configuration menu
    Copy the full SHA
    61c673b View commit details
    Browse the repository at this point in the history
  7. Fix set coupling

    slamavl committed Feb 3, 2020
    Configuration menu
    Copy the full SHA
    dd15ff2 View commit details
    Browse the repository at this point in the history

Commits on Feb 4, 2020

  1. Merge pull request #6 from slamavl/multilevel

    Multilevel
    slamavl authored Feb 4, 2020
    Configuration menu
    Copy the full SHA
    4e0c684 View commit details
    Browse the repository at this point in the history

Commits on Jul 20, 2020

  1. Aggregate_base: Corrected asignment of the coupling between molecules…

    …. Added possibility to use correlation matrix for the calculation of the Redfield rates
    slamavl committed Jul 20, 2020
    Configuration menu
    Copy the full SHA
    79fc488 View commit details
    Browse the repository at this point in the history
  2. Configuration menu
    Copy the full SHA
    6fc907e View commit details
    Browse the repository at this point in the history
  3. Configuration menu
    Copy the full SHA
    2f8bd3d View commit details
    Browse the repository at this point in the history
  4. Approximative evolution superoperator. Use only population dynamics w…

    …hen constructing the evolution superoperator
    slamavl committed Jul 20, 2020
    Configuration menu
    Copy the full SHA
    9dce944 View commit details
    Browse the repository at this point in the history
  5. Added possibilit to use approximative evolution operator with only po…

    …pulations (saves memmory).
    slamavl committed Jul 20, 2020
    Configuration menu
    Copy the full SHA
    7fceeb1 View commit details
    Browse the repository at this point in the history
  6. Added possibilit to use approximative evolution operator with only po…

    …pulations (saves memmory). Improved print of the spectra.
    slamavl committed Jul 20, 2020
    Configuration menu
    Copy the full SHA
    46e68ff View commit details
    Browse the repository at this point in the history
  7. abscalculator: Added linear dichroism spectra. Corrected fluorescence…

    … spectra for the vibronic aggregate (summ over ground states).
    slamavl committed Jul 20, 2020
    Configuration menu
    Copy the full SHA
    d4ae620 View commit details
    Browse the repository at this point in the history
  8. No

    slamavl committed Jul 20, 2020
    Configuration menu
    Copy the full SHA
    468355b View commit details
    Browse the repository at this point in the history
  9. Merge pull request #7 from slamavl/multilevel

    Multilevel
    slamavl authored Jul 20, 2020
    Configuration menu
    Copy the full SHA
    12e9ac1 View commit details
    Browse the repository at this point in the history

Commits on Nov 25, 2020

  1. cleaning

    slamavl committed Nov 25, 2020
    Configuration menu
    Copy the full SHA
    fd2901b View commit details
    Browse the repository at this point in the history
  2. Configuration menu
    Copy the full SHA
    e83efb2 View commit details
    Browse the repository at this point in the history
  3. Configuration menu
    Copy the full SHA
    167575c View commit details
    Browse the repository at this point in the history
  4. Added gaussian broadening to aggregate spectra. The broadening is per…

    …formed on the final spectra.
    slamavl committed Nov 25, 2020
    Configuration menu
    Copy the full SHA
    354dfff View commit details
    Browse the repository at this point in the history
  5. Added gaussian broadening to aggregate CD spectra. The broadening is …

    …performed on the final spectra.
    slamavl committed Nov 25, 2020
    Configuration menu
    Copy the full SHA
    e37bd5c View commit details
    Browse the repository at this point in the history

Commits on Jan 24, 2022

  1. docs

    Vladislav Slama committed Jan 24, 2022
    Configuration menu
    Copy the full SHA
    c42c6f4 View commit details
    Browse the repository at this point in the history
  2. examples

    Vladislav Slama committed Jan 24, 2022
    Configuration menu
    Copy the full SHA
    3478cd9 View commit details
    Browse the repository at this point in the history
  3. tests

    Vladislav Slama committed Jan 24, 2022
    Configuration menu
    Copy the full SHA
    b02c698 View commit details
    Browse the repository at this point in the history
  4. New

    Vladislav Slama committed Jan 24, 2022
    Configuration menu
    Copy the full SHA
    b0793e6 View commit details
    Browse the repository at this point in the history