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Surface forces #488

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Surface forces #488

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Commits on Apr 16, 2024

  1. density wrong

    @moritzgubler
    moritzgubler committed Apr 16, 2024
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  2. better plots

    @moritzgubler
    moritzgubler committed Apr 16, 2024
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Commits on Apr 17, 2024

  1. add new directory

    @moritzgubler
    moritzgubler committed Apr 17, 2024
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  2. add docs

    @moritzgubler
    moritzgubler committed Apr 17, 2024
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  3. add header

    @moritzgubler
    moritzgubler committed Apr 17, 2024
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  4. move stuff around

    @moritzgubler
    moritzgubler committed Apr 17, 2024
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  5. it compiles

    @moritzgubler
    moritzgubler committed Apr 17, 2024
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  6. maxwell test running

    @moritzgubler
    moritzgubler committed Apr 17, 2024
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  7. maxwell stress correct

    @moritzgubler
    moritzgubler committed Apr 17, 2024
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Commits on Apr 19, 2024

  1. xc extraction working

    @moritzgubler
    moritzgubler committed Apr 19, 2024
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Commits on Apr 22, 2024

  1. add hessian operator

    @moritzgubler
    moritzgubler committed Apr 22, 2024
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  2. add test for kinetic stress

    @moritzgubler
    moritzgubler committed Apr 22, 2024
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  3. add other template

    @moritzgubler
    moritzgubler committed Apr 22, 2024
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  4. change types

    @moritzgubler
    moritzgubler committed Apr 22, 2024
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  5. working for tiny radius

    @moritzgubler
    moritzgubler committed Apr 22, 2024
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Commits on Apr 23, 2024

  1. surface force working for one orbital

    @moritzgubler
    moritzgubler committed Apr 23, 2024
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  2. cleanup surface force function

    @moritzgubler
    moritzgubler committed Apr 23, 2024
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  3. multiple orbitals fix

    @moritzgubler
    moritzgubler committed Apr 23, 2024
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  4. delete unused stuff

    @moritzgubler
    moritzgubler committed Apr 23, 2024
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  5. prepare for tests

    @moritzgubler
    moritzgubler committed Apr 23, 2024
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  6. more points

    @moritzgubler
    moritzgubler committed Apr 23, 2024
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  7. switch to surface forces and debug info

    @moritzgubler
    moritzgubler committed Apr 23, 2024
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Commits on Apr 24, 2024

  1. fix initialization of nabla

    @moritzgubler
    moritzgubler committed Apr 24, 2024
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  2. add check

    @moritzgubler
    moritzgubler committed Apr 24, 2024
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  3. reduce number of grid points

    @moritzgubler
    moritzgubler committed Apr 24, 2024
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  4. average over different radii

    @moritzgubler
    moritzgubler committed Apr 24, 2024
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  5. more averaging

    @moritzgubler
    moritzgubler committed Apr 24, 2024
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Commits on Apr 25, 2024

  1. pass operators

    @moritzgubler
    moritzgubler committed Apr 25, 2024
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  2. add timer

    @moritzgubler
    moritzgubler committed Apr 25, 2024
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  3. better radii

    @moritzgubler
    moritzgubler committed Apr 25, 2024
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Commits on May 1, 2024

  1. add auto radius

    @moritzgubler
    moritzgubler committed May 1, 2024
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  2. break symmetry

    @moritzgubler
    moritzgubler committed May 1, 2024
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  3. make sqnm energy free

    @moritzgubler
    moritzgubler committed May 1, 2024
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  4. choose better radii

    @moritzgubler
    moritzgubler committed May 1, 2024
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Commits on May 2, 2024

  1. make radii more random

    @moritzgubler
    moritzgubler committed May 2, 2024
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  2. less radii

    @moritzgubler
    moritzgubler committed May 2, 2024
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Commits on May 5, 2024

  1. add lebvedev shift integration

    @moritzgubler
    moritzgubler committed May 5, 2024
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  2. larger tiny radius

    @moritzgubler
    moritzgubler committed May 5, 2024
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Commits on May 6, 2024

  1. more moderate smoothing

    @moritzgubler
    moritzgubler committed May 6, 2024
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  2. more points

    @moritzgubler
    moritzgubler committed May 6, 2024
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Commits on May 10, 2024

  1. make forces faster

    @moritzgubler
    moritzgubler committed May 10, 2024
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Commits on May 12, 2024

  1. start work on finite nucleus

    @moritzgubler
    moritzgubler committed May 12, 2024
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Commits on May 31, 2024

  1. fix typo

    @moritzgubler
    moritzgubler committed May 31, 2024
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  2. update template and helper

    @moritzgubler
    moritzgubler committed May 31, 2024
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  3. automatic changes

    @moritzgubler
    moritzgubler committed May 31, 2024
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  4. adjust driver

    @moritzgubler
    moritzgubler committed May 31, 2024
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  5. pass new parameters to code

    @moritzgubler
    moritzgubler committed May 31, 2024
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  6. add linebreaks

    @moritzgubler
    moritzgubler committed May 31, 2024
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Commits on Jun 4, 2024

  1. input mech not yet working

    @moritzgubler
    moritzgubler committed Jun 4, 2024
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Commits on Jun 5, 2024

  1. fix all bugs

    @moritzgubler
    moritzgubler committed Jun 5, 2024
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  2. new lebvedev files

    @moritzgubler
    moritzgubler committed Jun 5, 2024
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  3. add noise estimation

    @moritzgubler
    moritzgubler committed Jun 5, 2024
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  4. remove old comment

    @moritzgubler
    moritzgubler committed Jun 5, 2024
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  5. use parameters from input file

    @moritzgubler
    moritzgubler committed Jun 5, 2024
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  6. move lebvedev files to share

    @moritzgubler
    moritzgubler committed Jun 5, 2024
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  7. install lebvedev data files and pass their location to source code in… 

    … preprocessor directive
    @moritzgubler
    moritzgubler committed Jun 5, 2024
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  8. adjust paths

    @moritzgubler
    moritzgubler committed Jun 5, 2024
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  9. use fewer lebvedev points

    @moritzgubler
    moritzgubler committed Jun 5, 2024
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Commits on Jun 6, 2024

  1. add new parameter

    @moritzgubler
    moritzgubler committed Jun 6, 2024
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  2. convert matrix to vector

    @moritzgubler
    moritzgubler committed Jun 6, 2024
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  3. add finite nucleus but do not use it.

    @moritzgubler
    moritzgubler committed Jun 6, 2024
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Commits on Jun 12, 2024

  1. Merge branch 'master' into surface_forces

    @moritzgubler
    moritzgubler committed Jun 12, 2024
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  2. remove unused includes

    @moritzgubler
    moritzgubler committed Jun 12, 2024
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  3. add more documentation

    @moritzgubler
    moritzgubler committed Jun 12, 2024
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Commits on Jul 17, 2024

  1. remove typo

    @moritzgubler
    moritzgubler committed Jul 17, 2024
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  2. fix typo in doc

    @moritzgubler
    moritzgubler committed Jul 17, 2024
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  3. add lebvedev data

    @moritzgubler
    moritzgubler committed Jul 17, 2024
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  4. add meta utils

    @moritzgubler
    moritzgubler committed Jul 17, 2024
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Commits on Jul 18, 2024

  1. get rid of reading files

    @moritzgubler
    moritzgubler committed Jul 18, 2024
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  2. get rid of lebedev data files

    @moritzgubler
    moritzgubler committed Jul 18, 2024
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Commits on Jul 19, 2024

  1. suggestion from peter

    @moritzgubler
    moritzgubler committed Jul 19, 2024
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  2. it compiles

    @moritzgubler
    moritzgubler committed Jul 19, 2024
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Commits on Jul 22, 2024

  1. fix it again

    @moritzgubler
    moritzgubler committed Jul 22, 2024
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Commits on Jul 23, 2024

  1. start work on xcfun

    @moritzgubler
    moritzgubler committed Jul 23, 2024
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Commits on Jul 30, 2024

  1. working but mess

    @moritzgubler
    moritzgubler committed Jul 30, 2024
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Commits on Jul 31, 2024

  1. better interface

    @moritzgubler
    moritzgubler committed Jul 31, 2024
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  2. gga working

    @moritzgubler
    moritzgubler committed Jul 31, 2024
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  3. open shell gga working

    @moritzgubler
    moritzgubler committed Jul 31, 2024
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  4. revert changes in xc operator

    @moritzgubler
    moritzgubler committed Jul 31, 2024
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  5. rename files

    @moritzgubler
    moritzgubler committed Jul 31, 2024
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  6. rename functions

    @moritzgubler
    moritzgubler committed Jul 31, 2024
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  7. move xc stress to seperate file

    @moritzgubler
    moritzgubler committed Jul 31, 2024
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  8. adjust tests

    @moritzgubler
    moritzgubler committed Jul 31, 2024
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  9. add more documentation and namespaces

    @moritzgubler
    moritzgubler committed Jul 31, 2024
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Commits on Aug 1, 2024

  1. remove averaging feature

    @moritzgubler
    moritzgubler committed Aug 1, 2024
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  2. remove averaging parameters

    @moritzgubler
    moritzgubler committed Aug 1, 2024
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  3. update input parser

    @moritzgubler
    moritzgubler committed Aug 1, 2024
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Commits on Aug 6, 2024

  1. output more digits in xyz file

    @moritzgubler
    moritzgubler committed Aug 6, 2024
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Commits on Aug 7, 2024

  1. make xc potentials visible

    @moritzgubler
    moritzgubler committed Aug 7, 2024
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  2. make xc operator to get wavelet represantation of xc potential

    @moritzgubler
    moritzgubler committed Aug 7, 2024
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  3. use wavelet represenatation for xc potential in gga case

    @moritzgubler
    moritzgubler committed Aug 7, 2024
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  4. add new radius_factor keyword.

    @moritzgubler
    moritzgubler committed Aug 7, 2024
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  5. remove prints

    @moritzgubler
    moritzgubler committed Aug 7, 2024
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Commits on Aug 8, 2024

  1. remove orbitalvectors

    @moritzgubler
    moritzgubler committed Aug 8, 2024
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  2. more prints

    @moritzgubler
    moritzgubler committed Aug 8, 2024
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  3. turn on xc stress again

    @moritzgubler
    moritzgubler committed Aug 8, 2024
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Commits on Aug 12, 2024

  1. Merge branch 'master' into surface_forces_fix_MPI

    @moritzgubler
    moritzgubler committed Aug 12, 2024
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  2. debugging

    @moritzgubler
    moritzgubler committed Aug 12, 2024
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  3. remove prints

    @moritzgubler
    moritzgubler committed Aug 12, 2024
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  4. mpi working

    @moritzgubler
    moritzgubler committed Aug 12, 2024
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  5. add test

    @moritzgubler
    moritzgubler committed Aug 12, 2024
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  6. reorganize calculation of nuclear gradients

    @moritzgubler
    moritzgubler committed Aug 12, 2024
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