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non-spinadapted and bcs calculations enabled #1

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non-spinadapted and bcs calculations enabled #1

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Commits on Dec 31, 2015

  1. fixed restart with bcs onepdm

    @zhengbx
    zhengbx committed Dec 31, 2015
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Commits on Jan 5, 2016

  1. boost three-index performance by pre-build two index comp operators

    @zhengbx
    zhengbx committed Jan 5, 2016
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  2. more output information

    @zhengbx
    zhengbx committed Jan 5, 2016
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  3. fix bug with openmp

    @zhengbx
    zhengbx committed Jan 5, 2016
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Commits on Jan 8, 2016

  1. improved safety for shared memory object

    @zhengbx
    zhengbx committed Jan 8, 2016
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  2. a simpler solution

    @zhengbx
    zhengbx committed Jan 8, 2016
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Commits on Jan 12, 2016

  1. remove potential error for orbitals > 100

    @zhengbx
    zhengbx committed Jan 12, 2016
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Commits on Jan 29, 2016

  1. use -DMKL_DIRECT_CALL to accelerate small matrix optimization

    @zhengbx
    zhengbx committed Jan 29, 2016
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Commits on Feb 8, 2016

  1. bug fix

    @zhengbx
    zhengbx committed Feb 8, 2016
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Commits on Jun 7, 2016

  1. merge master branch

    @zhengbx
    zhengbx committed Jun 7, 2016
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Commits on Jun 23, 2016

  1. fix bug in 'add_local_indices'

    @zhengbx
    zhengbx committed Jun 23, 2016
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  2. use unsigned long instead of ulong

    @zhengbx
    zhengbx committed Jun 23, 2016
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  3. Implemented build StackCreDesComp::buildfromCreDes

    @zhengbx
    zhengbx committed Jun 23, 2016
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  4. implemented StackDesDesComp::buildfromDesDes for BCS with DES

    @zhengbx
    zhengbx committed Jun 23, 2016
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Commits on Jun 24, 2016

  1. implemented StackDesDesComp::buildfromDesDes for BCS

    @zhengbx
    zhengbx committed Jun 24, 2016
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  2. implemted StackCreCreComp::buildfromCreCre for BCS

    @zhengbx
    zhengbx committed Jun 24, 2016
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  3. bug fix

    @zhengbx
    zhengbx committed Jun 24, 2016
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Commits on Jun 25, 2016

  1. fix problems in OH

    @zhengbx
    zhengbx committed Jun 25, 2016
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Commits on Jul 25, 2016

  1. bug in canonicalizating BCS state; onepdm calculation

    @zhengbx
    zhengbx committed Jul 25, 2016
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Commits on Jul 26, 2016

  1. a bug for BCS compress

    @zhengbx
    zhengbx committed Jul 26, 2016
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Commits on Aug 1, 2016

  1. fixed nonspinadapted compression (w. nonsymmetric operators), spin-ad… 

    …apted not work now
    @zhengbx
    zhengbx committed Aug 1, 2016
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Commits on Aug 2, 2016

  1. fixed BCS compress

    @zhengbx
    zhengbx committed Aug 2, 2016
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Commits on Aug 12, 2016

  1. enabling response for bcs

    @zhengbx
    zhengbx committed Aug 12, 2016
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Commits on Aug 13, 2016

  1. bug fix

    @zhengbx
    zhengbx committed Aug 13, 2016
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  2. parallel OH

    @zhengbx
    zhengbx committed Aug 13, 2016
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  3. allow (1) compute specific pdms (2) ket and bra have different dimens… 

    …ions in pdm calcualtions
    @zhengbx
    zhengbx committed Aug 13, 2016
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  4. previous disabled cpu affinity settings

    @zhengbx
    zhengbx committed Aug 13, 2016
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Commits on Sep 14, 2016

  1. header file required for some compilers

    @zhengbx
    zhengbx committed Sep 14, 2016
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