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Proper update of post-scf wave-functions for fchk interface #747

Merged
merged 11 commits into from Jul 3, 2017
Merged

Proper update of post-scf wave-functions for fchk interface #747

merged 11 commits into from Jul 3, 2017

Commits on Jul 1, 2017

  1. updated energy of df-mp2 wavefunction

    @ashutoshvt
    ashutoshvt committed Jul 1, 2017
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  2. updated Mp2 energy for occ and dfocc wfns

    @ashutoshvt
    ashutoshvt committed Jul 1, 2017
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  3. prevents change in Ca_ and epsilon_a in dfmp2

    @ashutoshvt
    ashutoshvt committed Jul 1, 2017
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  4. cleaned up and updated names of wfns

    @ashutoshvt
    ashutoshvt committed Jul 1, 2017
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  5. modified names of orbital energies and coefficients in fchk 

    undid my earlier changes in df-mp2
    @ashutoshvt
    ashutoshvt committed Jul 1, 2017
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  6. Ca_ is not reset now for future use

    @ashutoshvt
    ashutoshvt committed Jul 1, 2017
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  7. modified names of coefficients and orbital energies in hf, 

    copying a matrix/vector copies the name as well now
    @ashutoshvt
    ashutoshvt committed Jul 1, 2017
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  8. updated energies and names for ccsd wfns 

    now returns ccsd and cepa wfns in fnocc
    @ashutoshvt
    ashutoshvt committed Jul 1, 2017
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  9. removed unnecessary header

    @ashutoshvt
    ashutoshvt committed Jul 1, 2017
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Commits on Jul 3, 2017

  1. updated name and energy ccsd(t) wfn

    @ashutoshvt
    ashutoshvt committed Jul 3, 2017
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  2. updated names and energies of all wfns in dfocc/manager.cc

    @ashutoshvt
    ashutoshvt committed Jul 3, 2017
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