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Symmetry operations #293

Merged
merged 27 commits into from Oct 24, 2018
Merged

Symmetry operations #293

merged 27 commits into from Oct 24, 2018

Commits on Aug 16, 2018

  1. temporary commits

    fbischoff committed Aug 16, 2018
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Commits on Aug 28, 2018

  1. Merge branch 'master' into symmetry-operations

    Florian Bischoff authored and Florian Bischoff committed Aug 28, 2018
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Commits on Sep 4, 2018

  1. symmetry operations working with nemo

    Florian Bischoff committed Sep 4, 2018
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Commits on Sep 7, 2018

  1. symmetry projections more stable with respect to orthogonalizing symm… 

    …etry-equivalent functions
    Florian Bischoff committed Sep 7, 2018
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  2. removing fences

    Florian Bischoff committed Sep 7, 2018
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Commits on Sep 8, 2018

  1. Merge branch 'master' into symmetry-operations

    Florian Bischoff committed Sep 8, 2018
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Commits on Sep 10, 2018

  1. Merge branch 'master' into symmetry-operations

    Florian Bischoff committed Sep 10, 2018
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Commits on Oct 4, 2018

  1. fixed conflicts

    Florian Bischoff committed Oct 4, 2018
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Commits on Oct 9, 2018

  1. Merge branch 'master' into symmetry-operations

    Florian Bischoff committed Oct 9, 2018
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Commits on Oct 10, 2018

  1. added pointgroup sources to autotools Makefile

    Florian Bischoff committed Oct 10, 2018
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Commits on Oct 12, 2018

  1. Merge branch 'master' into symmetry-operations, fixed conflicts 

    # Conflicts:
#	src/apps/chem/CCStructures.cc
#	src/apps/chem/CCStructures.h
#	src/apps/chem/CMakeLists.txt
#	src/apps/chem/Makefile.am
#	src/apps/chem/TDHF.cc
#	src/apps/chem/TDHF.h
#	src/madness/mra/funcplot.h
    Florian Bischoff committed Oct 12, 2018
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Commits on Oct 15, 2018

  1. symmetry working for lrccs

    Florian Bischoff committed Oct 15, 2018
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Commits on Oct 16, 2018

  1. lrccs can select irreps now

    Florian Bischoff committed Oct 16, 2018
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Commits on Oct 17, 2018

  1. adding usability: specify irrep in response block, consistency check … 

    …of the irreps
    Florian Bischoff committed Oct 17, 2018
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  2. added symmetry to lrccs test

    @kottmanj
    kottmanj committed Oct 17, 2018
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  3. make sure user won't use symmetry and local orbitals at the same time

    Florian Bischoff committed Oct 17, 2018
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  4. merge with origin

    @kottmanj
    kottmanj committed Oct 17, 2018
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  5. fixed issue with symmetry and frozen core in TDHF

    @kottmanj
    kottmanj committed Oct 17, 2018
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Commits on Oct 18, 2018

  1. added reprojection method to the symmetry operator -- no need for ort… 

    …hogonalization and linear dependency thresholds
    Florian Bischoff committed Oct 18, 2018
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  2. fixed lindep threshold for projector, replaced exact exchange with ld… 

    …a exchange for guess virtuals
    Florian Bischoff committed Oct 18, 2018
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  3. shifting virtual orbital energies for the guess, inconsistencies due … 

    …to lda potential in the fock operator
    Florian Bischoff committed Oct 18, 2018
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Commits on Oct 22, 2018

  1. canonical orthonormalization with removing linear dependencies, no ld… 

    …a potential, because its guess is too far off
    Florian Bischoff committed Oct 22, 2018
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  2. fixed output

    Florian Bischoff committed Oct 22, 2018
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  3. added comments

    Florian Bischoff committed Oct 22, 2018
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  4. fixed return values in C1 symmetry

    Florian Bischoff committed Oct 22, 2018
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  5. lowered linear dependency threshold for canonicalization

    Florian Bischoff committed Oct 22, 2018
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Commits on Oct 24, 2018

  1. output if virtuals get truncated

    @kottmanj
    kottmanj committed Oct 24, 2018
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