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Spin adapted dsrg #182

Merged
merged 90 commits into from
Mar 29, 2020
Merged

Spin adapted dsrg #182

merged 90 commits into from
Mar 29, 2020

Commits on Dec 10, 2019

  1. remove timer casscf grad

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Commits on Dec 13, 2019

  1. Merge branch 'master' of https://github.com/evangelistalab/forte

    @lcyyork
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Commits on Feb 12, 2020

  1. Merge branch 'master' of https://github.com/evangelistalab/forte

    @lcyyork
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Commits on Feb 14, 2020

  1. Merge branch 'master' of https://github.com/evangelistalab/forte

    @lcyyork
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Commits on Feb 24, 2020

  1. Merge branch 'master' of https://github.com/evangelistalab/forte

    @lcyyork
    lcyyork committed Feb 24, 2020
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Commits on Feb 25, 2020

  1. add option for averaging spin multiplets

    @lcyyork
    lcyyork committed Feb 25, 2020
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  2. add logic for averaging spin multiplets

    @lcyyork
    lcyyork committed Feb 25, 2020
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  3. merge new options syntax

    @lcyyork
    lcyyork committed Feb 25, 2020
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  4. remove semicolon

    @lcyyork
    lcyyork committed Feb 25, 2020
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  5. add spin-free support to RDMs

    @lcyyork
    lcyyork committed Feb 25, 2020
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  6. fix FCI-7

    @lcyyork
    lcyyork committed Feb 25, 2020
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Commits on Feb 26, 2020

  1. some clean up of sadsrg

    @lcyyork
    lcyyork committed Feb 26, 2020
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  2. add N2 test case

    @lcyyork
    lcyyork committed Feb 26, 2020
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Commits on Feb 27, 2020

  1. spin adapt [H,T]

    @lcyyork
    lcyyork committed Feb 27, 2020
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  2. rename functions in RDMs

    @lcyyork
    lcyyork committed Feb 27, 2020
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Commits on Feb 28, 2020

  1. fix last commit

    @lcyyork
    lcyyork committed Feb 28, 2020
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  2. move a few options to correlationsolver

    @lcyyork
    lcyyork committed Feb 28, 2020
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  3. more clean up

    @lcyyork
    lcyyork committed Feb 28, 2020
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Commits on Feb 29, 2020

  1. spin adapt non-df mrdsrg

    @lcyyork
    lcyyork committed Feb 29, 2020
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Commits on Mar 1, 2020

  1. add some optimizations for computing [H, T]

    @lcyyork
    lcyyork committed Mar 1, 2020
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  2. add poor man's DF

    @lcyyork
    lcyyork committed Mar 1, 2020
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Commits on Mar 2, 2020

  1. prepare for consider permutation manually

    @lcyyork
    lcyyork committed Mar 2, 2020
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  2. save an intermediate for C2 hp

    @lcyyork
    lcyyork committed Mar 2, 2020
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Commits on Mar 3, 2020

  1. add ldsrg2 specific commutator

    @lcyyork
    lcyyork committed Mar 3, 2020
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  2. add two test cases for non-df

    @lcyyork
    lcyyork committed Mar 3, 2020
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  3. minor changes

    @lcyyork
    lcyyork committed Mar 3, 2020
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Commits on Mar 4, 2020

  1. clean up seq with df

    @lcyyork
    lcyyork committed Mar 4, 2020
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  2. add a seq-df-nivo test case

    @lcyyork
    lcyyork committed Mar 4, 2020
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  3. add a note of NIVO in docs

    @lcyyork
    lcyyork committed Mar 4, 2020
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Commits on Mar 5, 2020

  1. remove repeated code for H2T2C0

    @lcyyork
    lcyyork committed Mar 5, 2020
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Commits on Mar 6, 2020

  1. add active part that may be useful for pt2

    @lcyyork
    lcyyork committed Mar 6, 2020
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  2. move things around; prepare for pt2

    @lcyyork
    lcyyork committed Mar 6, 2020
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Commits on Mar 7, 2020

  1. combine amp functions in mrdsrg

    @lcyyork
    lcyyork committed Mar 7, 2020
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  2. fix header guard

    @lcyyork
    lcyyork committed Mar 7, 2020
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  3. improve amp analysis

    @lcyyork
    lcyyork committed Mar 7, 2020
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Commits on Mar 8, 2020

  1. add unrelax conv pt2

    @lcyyork
    lcyyork committed Mar 8, 2020
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  2. ccvv works with 1 thread

    @lcyyork
    lcyyork committed Mar 8, 2020
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  3. cavv energy term looks good

    @lcyyork
    lcyyork committed Mar 8, 2020
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  4. DF-PT2 energy correct for 1 thread

    @lcyyork
    lcyyork committed Mar 8, 2020
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  5. add n_threads variable to sa_dsrg class

    @lcyyork
    lcyyork committed Mar 8, 2020
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  6. add a PT2 test case

    @lcyyork
    lcyyork committed Mar 8, 2020
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Commits on Mar 9, 2020

  1. fix last commit

    @lcyyork
    lcyyork committed Mar 9, 2020
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  2. fix ccvv_source and non-semi in pt2

    @lcyyork
    lcyyork committed Mar 9, 2020
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  3. add a test case for ccvv and non-semi

    @lcyyork
    lcyyork committed Mar 9, 2020
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  4. shorten guess_t1 in sa-mrdsrg

    @lcyyork
    lcyyork committed Mar 9, 2020
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  5. fix omp_get_thread_num

    @lcyyork
    lcyyork committed Mar 9, 2020
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  6. lower test threashold

    @lcyyork
    lcyyork committed Mar 9, 2020
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  7. relax ref works for pt2

    @lcyyork
    lcyyork committed Mar 9, 2020
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  8. add a pt2 test case for DiskDF

    @lcyyork
    lcyyork committed Mar 9, 2020
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  9. lower test threshold

    @lcyyork
    lcyyork committed Mar 9, 2020
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Commits on Mar 10, 2020

  1. add a pt2 relaxed test case

    @lcyyork
    lcyyork committed Mar 10, 2020
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  2. add a ldsrg2 test to improve codecov

    @lcyyork
    lcyyork committed Mar 10, 2020
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  3. put to tests.ymal

    @lcyyork
    lcyyork committed Mar 10, 2020
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  4. fix a bug of guess_t1

    @lcyyork
    lcyyork committed Mar 10, 2020
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  5. change some printing; update ref output

    @lcyyork
    lcyyork committed Mar 10, 2020
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  6. move things around

    @lcyyork
    lcyyork committed Mar 10, 2020
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  7. add pt3 class

    @lcyyork
    lcyyork committed Mar 10, 2020
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  8. add a pt3 test case

    @lcyyork
    lcyyork committed Mar 10, 2020
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Commits on Mar 11, 2020

  1. add a dsrg_mem class

    @lcyyork
    lcyyork committed Mar 11, 2020
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  2. add memory check for ldsrg2

    @lcyyork
    lcyyork committed Mar 11, 2020
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  3. add memory check for pt3

    @lcyyork
    lcyyork committed Mar 11, 2020
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  4. memory check is optimal for pt2

    @lcyyork
    lcyyork committed Mar 11, 2020
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Commits on Mar 12, 2020

  1. mem_avai_ no longer public

    @lcyyork
    lcyyork committed Mar 12, 2020
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  2. modify pt3 memory checker

    @lcyyork
    lcyyork committed Mar 12, 2020
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  3. change ldsrg2 memory checker

    @lcyyork
    lcyyork committed Mar 12, 2020
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  4. add another pt3 test case

    @lcyyork
    lcyyork committed Mar 12, 2020
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  5. remove template to increase codecov on amps_analysis

    @lcyyork
    lcyyork committed Mar 12, 2020
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  6. fix a bug

    @lcyyork
    lcyyork committed Mar 12, 2020
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  7. update reference outputs

    @lcyyork
    lcyyork committed Mar 12, 2020
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  8. remove headers; add license

    @lcyyork
    lcyyork committed Mar 12, 2020
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  9. temporaryly disable internal_amp

    @lcyyork
    lcyyork committed Mar 12, 2020
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Commits on Mar 13, 2020

  1. add manual

    @lcyyork
    lcyyork committed Mar 13, 2020
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  2. fix problems for zero 3 cumulant

    @lcyyork
    lcyyork committed Mar 13, 2020
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Commits on Mar 16, 2020

  1. add disclaimer

    @lcyyork
    lcyyork committed Mar 16, 2020
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Commits on Mar 19, 2020

  1. Update src/base_classes/active_space_solver.cc 

    apply a suggestion from code review

Co-Authored-By: fevangelista <francesco.evangelista@gmail.com>
    @lcyyork @fevangelista
    lcyyork and fevangelista committed Mar 19, 2020
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  2. more comments on rdms.h

    @lcyyork
    lcyyork committed Mar 19, 2020
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  3. Merge branch 'spin-adapted-dsrg' of https://github.com/evangelistalab… 

    …/forte into spin-adapted-dsrg
    @lcyyork
    lcyyork committed Mar 19, 2020
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  4. add some comments of avg_weights in active_space_solver

    @lcyyork
    lcyyork committed Mar 19, 2020
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  5. move the logic of avg_ms to the end of make_state_weights_map

    @lcyyork
    lcyyork committed Mar 19, 2020
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  6. fix a bug for avg_state in active_space_solver

    @lcyyork
    lcyyork committed Mar 19, 2020
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  7. add print for state_weights

    @lcyyork
    lcyyork committed Mar 19, 2020
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  8. separate compute_rdms; fix a printing bug

    @lcyyork
    lcyyork committed Mar 19, 2020
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  9. use ms-avg density for sa-mrdsrg by default

    @lcyyork
    lcyyork committed Mar 19, 2020
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  10. update manual

    @lcyyork
    lcyyork committed Mar 19, 2020
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Commits on Mar 20, 2020

  1. fix test cases

    @lcyyork
    lcyyork committed Mar 20, 2020
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  2. disable psi4 casscf for pt2-4

    @lcyyork
    lcyyork committed Mar 20, 2020
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Commits on Mar 21, 2020

  1. remove the tensor printing

    @lcyyork
    lcyyork committed Mar 21, 2020
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  2. add a test case for average weights

    @lcyyork
    lcyyork committed Mar 21, 2020
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Commits on Mar 28, 2020

  1. fix manual

    @lcyyork
    lcyyork committed Mar 28, 2020
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  2. clang-format semi_canonicalize.h

    @lcyyork
    lcyyork committed Mar 28, 2020
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