Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Madqc pr #543

Open
wants to merge 351 commits into
base: pr-madqc
Choose a base branch
from
Open

Madqc pr #543

wants to merge 351 commits into from
This pull request is big! We’re only showing the most recent 250 commits.

Commits on Jul 1, 2024

  1. just load normally regardless of frequency

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    6eb002e View commit details
    Browse the repository at this point in the history

  2. Clean up unnecessary printing

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    e1c4b8e View commit details
    Browse the repository at this point in the history

  3. print beta after finish computation

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    4b2e89b View commit details
    Browse the repository at this point in the history

  4. remove unused functions and declarations

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    cbe6601 View commit details
    Browse the repository at this point in the history

  5. more printing removed

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    7fb75e5 View commit details
    Browse the repository at this point in the history

  6. okay now i fixed it I think

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    0fb2dea View commit details
    Browse the repository at this point in the history

  7. checking frequencies

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    11f2d70 View commit details
    Browse the repository at this point in the history

  8. checking frequencies

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    131b214 View commit details
    Browse the repository at this point in the history

  9. Initial POD procedure

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    5cfc286 View commit details
    Browse the repository at this point in the history

  10. Add necessary functions override functions

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    446e087 View commit details
    Browse the repository at this point in the history

  11. Correct POD restart files

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    405af55 View commit details
    Browse the repository at this point in the history

  12. remove json testing script that breaks macos-clang build

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    a99398c View commit details
    Browse the repository at this point in the history

  13. replaced throw with noexcept c17> does not allow dynamic exception sp… 

    …ecification (World mem analysis)
    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    f85215a View commit details
    Browse the repository at this point in the history

  14. Remove unncessary printing

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    1b6965d View commit details
    Browse the repository at this point in the history

  15. POD changes

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    9c4319b View commit details
    Browse the repository at this point in the history

  16. Print dipole by default and output in scf_calc_info.json

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    9a86057 View commit details
    Browse the repository at this point in the history

  17. Collect all time information into time_tag since json is alphabetical… 

    …. also add cpu time
    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    211e13a View commit details
    Browse the repository at this point in the history

  18. remove unused header file

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    e5058b3 View commit details
    Browse the repository at this point in the history

  19. Auto-format

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    a4eaa8a View commit details
    Browse the repository at this point in the history

  20. Fixes problem with setting units to au or Bohr

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    951da99 View commit details
    Browse the repository at this point in the history

  21. output gradient to scf.json

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    a15f76c View commit details
    Browse the repository at this point in the history

  22. must write gradient outside of gradient function to preserve const

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    9a2d55f View commit details
    Browse the repository at this point in the history

  23. add response parameter for hfexc algo

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    a490155 View commit details
    Browse the repository at this point in the history

  24. Debugging vector_gaxpy requires compressed functions

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    dc75b6c View commit details
    Browse the repository at this point in the history

  25. Give the option to use different exchange versions

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    f92ada6 View commit details
    Browse the repository at this point in the history

  26. Starting molresponse coordinator

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    433e358 View commit details
    Browse the repository at this point in the history

  27. add v2 to not break what currently works

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    80d1a98 View commit details
    Browse the repository at this point in the history

  28. Create testing for development of coordinator

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    eaccee5 View commit details
    Browse the repository at this point in the history

  29. Moving files around

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    431a0bd View commit details
    Browse the repository at this point in the history

  30. Using a single ResponseCalcManager to manage calc paths

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    bb4d5c6 View commit details
    Browse the repository at this point in the history

  31. Fix paths

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    cf4ba14 View commit details
    Browse the repository at this point in the history

  32. Testing if directories are created correctly

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    5cfd193 View commit details
    Browse the repository at this point in the history

  33. run_moldft

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    3529fc2 View commit details
    Browse the repository at this point in the history

  34. Writing json to input file

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    6a02f83 View commit details
    Browse the repository at this point in the history

  35. Created Parameters handler

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    3d03a33 View commit details
    Browse the repository at this point in the history

  36. Initial implementation of running from input file or json

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    2ac23c8 View commit details
    Browse the repository at this point in the history

  37. Rearrange functions and classes

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    3b7779d View commit details
    Browse the repository at this point in the history

  38. from_json function for Molecule

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    9d4b020 View commit details
    Browse the repository at this point in the history

  39. Parameter manager for reading and writing json and input files

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    bc9149e View commit details
    Browse the repository at this point in the history

  40. Move paramater manager to coordinator.hpp

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    85aca93 View commit details
    Browse the repository at this point in the history

  41. calc manager runs moldft

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    de9df79 View commit details
    Browse the repository at this point in the history

  42. parameter input can take input and molecule input seperately

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    708c1af View commit details
    Browse the repository at this point in the history

  43. small optimizations

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    bc151ce View commit details
    Browse the repository at this point in the history

  44. add freq_range option input

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    cbe3d84 View commit details
    Browse the repository at this point in the history

  45. fixing input

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    9e18abf View commit details
    Browse the repository at this point in the history

  46. working on molresponse

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    9410b7e View commit details
    Browse the repository at this point in the history

  47. Adjusting inputs

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    22a89c8 View commit details
    Browse the repository at this point in the history

  48. Clean Up

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    fddbc33 View commit details
    Browse the repository at this point in the history

  49. Runs molresponse

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    22ba65a View commit details
    Browse the repository at this point in the history

  50. Run from input

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    1fb0ef9 View commit details
    Browse the repository at this point in the history

  51. quadratic response

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    787300f View commit details
    Browse the repository at this point in the history

  52. quadratic response

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    dd630e8 View commit details
    Browse the repository at this point in the history

  53. quadratic response

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    b817acb View commit details
    Browse the repository at this point in the history

  54. Fix the path names

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    741324c View commit details
    Browse the repository at this point in the history

  55. quadratic input

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    a72457d View commit details
    Browse the repository at this point in the history

  56. rename to mad-dft

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    a22d89d View commit details
    Browse the repository at this point in the history

  57. Creating the help and param outputs

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    a4f8c27 View commit details
    Browse the repository at this point in the history

  58. Rename to response manager

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    bce2744 View commit details
    Browse the repository at this point in the history

  59. Must run with paramater and runs in root directory

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    14b8953 View commit details
    Browse the repository at this point in the history

  60. Formating with clang-format

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    d636354 View commit details
    Browse the repository at this point in the history

  61. Formatting with clang format

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    f28d86b View commit details
    Browse the repository at this point in the history

  62. Write out calc paths and clean up input manager

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    0819d63 View commit details
    Browse the repository at this point in the history

  63. Adjust reading in single file params

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    a17c6de View commit details
    Browse the repository at this point in the history

  64. manager parallel and serial test pass

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    d53d86d View commit details
    Browse the repository at this point in the history

  65. Orient molecule when reading from json file

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    1bb1dce View commit details
    Browse the repository at this point in the history

  66. orient after reading from file

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    88f2575 View commit details
    Browse the repository at this point in the history

  67. Pass test for running moldft only with json and regular input

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    7db86a4 View commit details
    Browse the repository at this point in the history

  68. format molecule file

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    4781267 View commit details
    Browse the repository at this point in the history

  69. Now works with mol json and mixed inputs

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    e90ea36 View commit details
    Browse the repository at this point in the history

  70. Clean up

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    3e1d371 View commit details
    Browse the repository at this point in the history

  71. Starting the docs

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    03fbbb4 View commit details
    Browse the repository at this point in the history

  72. untrack _build

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    68f4184 View commit details
    Browse the repository at this point in the history

  73. Documentation for MADDFT

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    0d2692b View commit details
    Browse the repository at this point in the history

  74. Update documentation

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    7eca4a0 View commit details
    Browse the repository at this point in the history

  75. More documentation

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    250187e View commit details
    Browse the repository at this point in the history

  76. hash output (mol+ground) and fix paths

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    39a1806 View commit details
    Browse the repository at this point in the history

  77. Reorganize calc paths json

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    c6940d8 View commit details
    Browse the repository at this point in the history

  78. read in and parse based on type of parameter for json

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    94a50c2 View commit details
    Browse the repository at this point in the history

  79. formatting

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    3a2285b View commit details
    Browse the repository at this point in the history

  80. formatting

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    4a9cd15 View commit details
    Browse the repository at this point in the history

  81. if quadratic then freq is a combination of freq like Dalton

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    393627d View commit details
    Browse the repository at this point in the history

  82. if quadratic then freq is a combination of freq like Dalton

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    f094b6a View commit details
    Browse the repository at this point in the history

  83. formatting and getting the num_freq right

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    5a775ce View commit details
    Browse the repository at this point in the history

  84. fixing number of frequencies

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    dbf6123 View commit details
    Browse the repository at this point in the history

  85. Print the negatative of omeaga A to beta.json

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    fceb34e View commit details
    Browse the repository at this point in the history

  86. Remove printing

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    967c414 View commit details
    Browse the repository at this point in the history

  87. start the process of reducing the computation from 18 to 10

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    e8b154c View commit details
    Browse the repository at this point in the history

  88. Add physics package to conf

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    0e2094b View commit details
    Browse the repository at this point in the history

  89. Ignore output docs for molresponse

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    0dcb119 View commit details
    Browse the repository at this point in the history

  90. Ignore out_dir for molresponse docs

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    bf23735 View commit details
    Browse the repository at this point in the history

  91. New beta implementation

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    11e5fa1 View commit details
    Browse the repository at this point in the history

  92. Add beta implementation notes

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    225ef8e View commit details
    Browse the repository at this point in the history

  93. Passes through first case

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    adb4d50 View commit details
    Browse the repository at this point in the history

  94. fixing push_back bug

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    91e5811 View commit details
    Browse the repository at this point in the history

  95. Fix the output

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    6486c16 View commit details
    Browse the repository at this point in the history

  96. Better timing/ fix the last entry of beta/ documentation

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    36c0fe6 View commit details
    Browse the repository at this point in the history

  97. fix beta.json printing

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    ac74c97 View commit details
    Browse the repository at this point in the history

  98. Second implementation of compute_beta

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    e59abae View commit details
    Browse the repository at this point in the history

  99. New printing

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    1e9571c View commit details
    Browse the repository at this point in the history

  100. Possibly fixed

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    7360f1e View commit details
    Browse the repository at this point in the history

  101. Fix indexing bug

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    5534cbe View commit details
    Browse the repository at this point in the history

  102. Fix the loop

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    44b0d97 View commit details
    Browse the repository at this point in the history

  103. fix the zeta definitions

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    7220a4b View commit details
    Browse the repository at this point in the history

  104. maybe fix fock matrix

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    ca24002 View commit details
    Browse the repository at this point in the history

  105. Renaming

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    72e54ce View commit details
    Browse the repository at this point in the history

  106. simplifying

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    ba6e107 View commit details
    Browse the repository at this point in the history

  107. simplifying beta

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    14da725 View commit details
    Browse the repository at this point in the history

  108. Fixing hyper polarizabilities

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    eb4915e View commit details
    Browse the repository at this point in the history

  109. Fix beta json output and

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    8ff6b33 View commit details
    Browse the repository at this point in the history

  110. Fix

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    bd8a705 View commit details
    Browse the repository at this point in the history

  111. Clear the active bc vectors

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    a3ac64f View commit details
    Browse the repository at this point in the history

  112. remove random hello

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    0caddd4 View commit details
    Browse the repository at this point in the history

  113. print all computed elementsf

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    65d717d View commit details
    Browse the repository at this point in the history

  114. Clean up printing

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    48be2c2 View commit details
    Browse the repository at this point in the history

  115. Clean up printing

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    95a33f1 View commit details
    Browse the repository at this point in the history

  116. Clean up compute beta for loop

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    58a606d View commit details
    Browse the repository at this point in the history

  117. Moving beta around for debugging

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    c26eddb View commit details
    Browse the repository at this point in the history

  118. Found bug passing VB twice instead of VB and VC

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    e3ad301 View commit details
    Browse the repository at this point in the history

  119. bugging out

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    b95778d View commit details
    Browse the repository at this point in the history

  120. Created an alpha.json output file for read in

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    af56bca View commit details
    Browse the repository at this point in the history

  121. Clean up beta.json

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    b7d44ee View commit details
    Browse the repository at this point in the history

  122. VB applies on right not left and vice versa

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    c54d733 View commit details
    Browse the repository at this point in the history

  123. truncate before integrating

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    520e9c9 View commit details
    Browse the repository at this point in the history

  124. remove some random printing

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    1289950 View commit details
    Browse the repository at this point in the history

  125. Debug some of the parallel json bugs

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    14a597a View commit details
    Browse the repository at this point in the history

  126. simplify printing and trying to fix parallel bug with json

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    d044814 View commit details
    Browse the repository at this point in the history

  127. Only rank 1 deals with json i/o

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    3bafb43 View commit details
    Browse the repository at this point in the history

  128. remove response base

    @ahurta92
    ahurta92 committed Jul 1, 2024
    Configuration menu
    Copy the full SHA
    083e22d View commit details
    Browse the repository at this point in the history

Commits on Jul 7, 2024

  1. Merge branch 'refs/heads/master' into pr-docs

    @fbischoff
    fbischoff committed Jul 7, 2024
    Configuration menu
    Copy the full SHA
    a879d67 View commit details
    Browse the repository at this point in the history

  2. added to documentation: expectation management, numerical parameters,… 

    … sample input files
    @fbischoff
    fbischoff committed Jul 7, 2024
    Configuration menu
    Copy the full SHA
    7563059 View commit details
    Browse the repository at this point in the history

Commits on Jul 8, 2024

  1. Update Makefile

    @fbischoff
    fbischoff committed Jul 8, 2024
    Configuration menu
    Copy the full SHA
    dcfbd0f View commit details
    Browse the repository at this point in the history

  2. Update requirements.txt

    @fbischoff
    fbischoff committed Jul 8, 2024
    Configuration menu
    Copy the full SHA
    7f63df9 View commit details
    Browse the repository at this point in the history

  3. Update requirements.txt

    @fbischoff
    fbischoff committed Jul 8, 2024
    Configuration menu
    Copy the full SHA
    b13e705 View commit details
    Browse the repository at this point in the history

  4. Update requirements.txt

    @fbischoff
    fbischoff committed Jul 8, 2024
    Configuration menu
    Copy the full SHA
    db94826 View commit details
    Browse the repository at this point in the history

  5. Merge pull request m-a-d-n-e-s-s#542 from m-a-d-n-e-s-s/pr-fix-build-… 

    …docs

Pr fix build docs
    @fbischoff
    fbischoff committed Jul 8, 2024
    Configuration menu
    Copy the full SHA
    05094c8 View commit details
    Browse the repository at this point in the history

Commits on Jul 16, 2024

  1. Clean up

    @ahurta92
    ahurta92 committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    4d97966 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'm-a-d-n-e-s-s:master' into master

    @ahurta92
    ahurta92 committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    cdd6e68 View commit details
    Browse the repository at this point in the history

  3. Squashed commit of the following: 

    commit cdd6e68
Merge: 4d97966 05094c8
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Jul 16 10:25:54 2024 -0400

    Merge branch 'm-a-d-n-e-s-s:master' into master

commit 4d97966
Author: ahurta92 <ahurta92@gmail.com>
Date:   Tue Jul 16 10:22:46 2024 -0400

    Clean up

commit 083e22d
Author: ahurta92 <ahurta92@gmail.com>
Date:   Mon Jul 1 18:44:06 2024 -0400

    remove response base

commit 3bafb43
Author: ahurta92 <ahurta92@gmail.com>
Date:   Mon Jul 1 16:07:34 2024 -0400

    Only rank 1 deals with json i/o

commit d044814
Author: ahurta92 <ahurta92@gmail.com>
Date:   Mon Jul 1 12:32:52 2024 -0400

    simplify printing and trying to fix parallel bug with json

commit 14a597a
Author: ahurta92 <ahurta92@gmail.com>
Date:   Wed Jun 26 17:48:31 2024 -0400

    Debug some of the parallel json bugs

commit 1289950
Author: ahurta92 <ahurta92@gmail.com>
Date:   Mon Jun 24 14:57:19 2024 -0400

    remove some random printing

commit 520e9c9
Author: ahurta92 <ahurta92@gmail.com>
Date:   Wed Jun 19 12:20:13 2024 -0400

    truncate before integrating

commit c54d733
Author: ahurta92 <ahurta92@gmail.com>
Date:   Sat Jun 8 20:54:31 2024 -0400

    VB applies on right not left and vice versa

commit b7d44ee
Author: ahurta92 <ahurta92@gmail.com>
Date:   Fri Jun 7 14:38:45 2024 -0400

    Clean up beta.json

commit af56bca
Author: ahurta92 <ahurta92@gmail.com>
Date:   Fri Jun 7 12:18:27 2024 -0400

    Created an alpha.json output file for read in

commit b95778d
Author: ahurta92 <ahurta92@gmail.com>
Date:   Wed Jun 5 19:34:56 2024 -0400

    bugging out

commit e3ad301
Author: ahurta92 <ahurta92@gmail.com>
Date:   Wed Jun 5 19:26:55 2024 -0400

    Found bug passing VB twice instead of VB and VC

commit c26eddb
Author: ahurta92 <ahurta92@gmail.com>
Date:   Wed Jun 5 19:10:01 2024 -0400

    Moving beta around for debugging

commit 58a606d
Author: ahurta92 <ahurta92@gmail.com>
Date:   Wed Jun 5 14:13:57 2024 -0400

    Clean up compute beta for loop

commit 95a33f1
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Jun 4 14:55:37 2024 -0400

    Clean up printing

commit 48be2c2
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Jun 4 14:36:23 2024 -0400

     Clean up printing

commit 65d717d
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Jun 4 14:14:02 2024 -0400

    print all computed elementsf

commit 0caddd4
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Jun 4 14:06:50 2024 -0400

    remove random hello

commit a3ac64f
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Jun 4 13:55:21 2024 -0400

    Clear the active bc vectors

commit bd8a705
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Jun 3 15:54:17 2024 -0400

    Fix

commit 8ff6b33
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Jun 3 14:00:06 2024 -0400

    Fix beta json output and

commit eb4915e
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Jun 3 13:54:48 2024 -0400

    Fixing hyper polarizabilities

commit 14da725
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 29 16:52:24 2024 -0400

    simplifying beta

commit ba6e107
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 29 16:39:08 2024 -0400

    simplifying

commit 72e54ce
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 29 16:23:35 2024 -0400

    Renaming

commit ca24002
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 29 16:22:12 2024 -0400

    maybe fix fock matrix

commit 7220a4b
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 29 15:57:14 2024 -0400

    fix the zeta definitions

commit 44b0d97
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 29 15:48:41 2024 -0400

    Fix the loop

commit 5534cbe
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 29 15:37:16 2024 -0400

    Fix indexing bug

commit 7360f1e
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 29 15:31:19 2024 -0400

    Possibly fixed

commit 1e9571c
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri May 24 21:39:17 2024 -0400

    New printing

commit e59abae
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri May 24 17:17:40 2024 -0400

    Second implementation of compute_beta

commit ac74c97
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri May 24 10:30:15 2024 -0400

    fix beta.json printing

commit 36c0fe6
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri May 24 10:09:21 2024 -0400

    Better timing/ fix the last entry of beta/ documentation

commit 6486c16
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri May 24 09:11:27 2024 -0400

    Fix the output

commit 91e5811
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu May 23 16:39:41 2024 -0400

    fixing push_back bug

commit adb4d50
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu May 23 16:03:30 2024 -0400

    Passes through first case

commit 225ef8e
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu May 23 16:01:17 2024 -0400

    Add beta implementation notes

commit 11e5fa1
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu May 23 16:01:01 2024 -0400

    New beta implementation

commit bf23735
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu May 23 16:00:27 2024 -0400

    Ignore out_dir for molresponse docs

commit 0dcb119
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu May 23 16:00:05 2024 -0400

    Ignore output docs for molresponse

commit 0e2094b
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu May 23 15:59:24 2024 -0400

    Add physics package to conf

commit e8b154c
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 22 18:09:44 2024 -0400

    start the process of reducing the computation from 18 to 10

commit 967c414
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 22 12:10:35 2024 -0400

    Remove printing

commit fceb34e
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 22 11:23:46 2024 -0400

    Print the negatative of omeaga A to beta.json

commit dbf6123
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue May 21 21:18:27 2024 -0400

    fixing number of frequencies

commit 5a775ce
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue May 21 21:17:59 2024 -0400

    formatting and getting the num_freq right

commit f094b6a
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue May 21 17:39:38 2024 -0400

    if quadratic then freq is a combination of freq like Dalton

commit 393627d
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue May 21 15:35:01 2024 -0400

    if quadratic then freq is a combination of freq like Dalton

commit 4a9cd15
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue May 21 15:34:35 2024 -0400

    formatting

commit 3a2285b
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue May 21 15:29:14 2024 -0400

    formatting

commit 94a50c2
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue May 21 11:33:22 2024 -0400

    read in and parse based on type of parameter for json

commit c6940d8
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon May 6 10:40:11 2024 -0400

    Reorganize calc paths json

commit 39a1806
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu May 2 11:43:20 2024 -0400

    hash output (mol+ground) and fix paths

commit 250187e
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu May 2 11:43:08 2024 -0400

    More documentation

commit 7eca4a0
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu May 2 11:42:48 2024 -0400

    Update documentation

commit 0d2692b
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed May 1 16:10:26 2024 -0400

    Documentation for MADDFT

commit 68f4184
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Apr 30 16:33:56 2024 -0400

    untrack _build

commit 03fbbb4
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Apr 30 16:16:13 2024 -0400

    Starting the docs

commit 3e1d371
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Apr 30 16:15:32 2024 -0400

    Clean up

commit e90ea36
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Apr 30 12:54:13 2024 -0400

    Now works with mol json and mixed inputs

commit 4781267
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Apr 29 20:07:01 2024 -0400

    format molecule file

commit 7db86a4
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Apr 29 20:04:28 2024 -0400

    Pass test for running moldft only with json and regular input

commit 88f2575
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Apr 29 20:03:55 2024 -0400

    orient after reading from file

commit 1bb1dce
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Apr 29 17:43:27 2024 -0400

    Orient molecule when reading from json file

commit d53d86d
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Apr 29 16:49:31 2024 -0400

    manager parallel and serial test pass

commit a17c6de
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Apr 24 22:34:18 2024 -0400

    Adjust reading in single file params

commit 0819d63
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Apr 24 17:07:22 2024 -0400

    Write out calc paths and clean up input manager

commit f28d86b
Author: ahurta92 <ahurta92@gmail.com>
Date:   Tue Apr 23 12:09:06 2024 -0400

    Formatting with clang format

commit d636354
Author: ahurta92 <ahurta92@gmail.com>
Date:   Tue Apr 23 12:08:31 2024 -0400

    Formating with clang-format

commit 14b8953
Author: ahurta92 <ahurta92@gmail.com>
Date:   Tue Apr 23 11:27:27 2024 -0400

    Must run with paramater and runs in root directory

commit bce2744
Author: ahurta92 <ahurta92@gmail.com>
Date:   Mon Apr 22 15:48:54 2024 -0400

    Rename to response manager

commit a4f8c27
Author: ahurta92 <ahurta92@gmail.com>
Date:   Mon Apr 22 15:36:26 2024 -0400

    Creating the help and param outputs

commit a22d89d
Author: ahurta92 <ahurta92@gmail.com>
Date:   Mon Apr 22 15:28:17 2024 -0400

    rename to mad-dft

commit a72457d
Author: ahurta92 <ahurta92@gmail.com>
Date:   Mon Apr 22 11:48:52 2024 -0400

    quadratic input

commit 741324c
Author: ahurta92 <ahurta92@gmail.com>
Date:   Mon Apr 22 10:31:01 2024 -0400

    Fix the path names

commit b817acb
Author: ahurta92 <ahurta92@gmail.com>
Date:   Fri Apr 19 16:10:50 2024 -0400

    quadratic response

commit dd630e8
Author: ahurta92 <ahurta92@gmail.com>
Date:   Fri Apr 19 16:10:08 2024 -0400

    quadratic response

commit 787300f
Author: ahurta92 <ahurta92@gmail.com>
Date:   Fri Apr 19 16:09:24 2024 -0400

    quadratic response

commit 1fb0ef9
Author: ahurta92 <ahurta92@gmail.com>
Date:   Fri Apr 19 01:25:19 2024 -0400

    Run from input

commit 22ba65a
Author: ahurta92 <ahurta92@gmail.com>
Date:   Thu Apr 18 21:54:00 2024 -0400

    Runs molresponse

commit fddbc33
Author: ahurta92 <ahurta92@gmail.com>
Date:   Thu Apr 18 18:33:48 2024 -0400

    Clean Up

commit 22a89c8
Author: ahurta92 <ahurta92@gmail.com>
Date:   Thu Apr 18 18:33:30 2024 -0400

    Adjusting inputs

commit 9410b7e
Author: ahurta92 <ahurta92@gmail.com>
Date:   Thu Apr 18 17:24:00 2024 -0400

    working on molresponse

commit 9e18abf
Author: ahurta92 <ahurta92@gmail.com>
Date:   Thu Apr 18 16:53:05 2024 -0400

    fixing input

commit cbe3d84
Author: ahurta92 <ahurta92@gmail.com>
Date:   Thu Apr 18 16:51:42 2024 -0400

    add freq_range option input

commit bc151ce
Author: ahurta92 <ahurta92@gmail.com>
Date:   Thu Apr 18 16:45:38 2024 -0400

    small optimizations

commit 708c1af
Author: ahurta92 <ahurta92@gmail.com>
Date:   Thu Apr 18 16:45:22 2024 -0400

    parameter input can take input and molecule input seperately

commit de9df79
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Apr 17 17:57:11 2024 -0400

    calc manager runs moldft

commit 85aca93
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Apr 17 15:27:42 2024 -0400

    Move paramater manager to coordinator.hpp

commit bc9149e
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Apr 17 15:23:04 2024 -0400

    Parameter manager for reading and writing json and input files

commit 9d4b020
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Apr 17 15:22:06 2024 -0400

    from_json function for Molecule

commit 3b7779d
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Apr 17 13:27:25 2024 -0400

    Rearrange functions and classes

commit 2ac23c8
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Apr 17 11:34:36 2024 -0400

    Initial implementation of running from input file or json

commit 3d03a33
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Apr 17 09:08:59 2024 -0400

    Created Parameters handler

commit 6a02f83
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Apr 16 17:19:07 2024 -0400

    Writing json to input file

commit 3529fc2
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Apr 15 21:14:23 2024 -0400

    run_moldft

commit 5cfd193
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Apr 15 17:26:32 2024 -0400

    Testing if directories are created correctly

commit cf4ba14
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Apr 15 16:52:03 2024 -0400

    Fix paths

commit bb4d5c6
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Apr 12 11:31:48 2024 -0400

    Using a single ResponseCalcManager to manage calc paths

commit 431a0bd
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Apr 10 11:35:33 2024 +0200

    Moving files around

commit eaccee5
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Apr 9 15:37:33 2024 +0200

    Create testing for development of coordinator

commit 80d1a98
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Apr 9 14:45:13 2024 +0200

    add v2 to not break what currently works

commit 433e358
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Apr 9 12:51:58 2024 +0200

    Starting molresponse coordinator

commit f92ada6
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Apr 1 15:48:30 2024 +0200

    Give the option to use different exchange versions

commit dc75b6c
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Mar 27 16:13:00 2024 -0400

    Debugging vector_gaxpy requires compressed functions

commit a490155
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Mar 27 14:24:37 2024 -0400

    add response parameter for hfexc algo

commit 9a2d55f
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Mar 22 14:18:58 2024 -0400

    must write gradient outside of gradient function to preserve const

commit a15f76c
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Mar 22 14:09:25 2024 -0400

    output gradient to scf.json

commit 951da99
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Mar 6 14:41:40 2024 -0500

    Fixes problem with setting units to au or Bohr

commit a4eaa8a
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Mar 4 11:08:42 2024 -0500

    Auto-format

commit e5058b3
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sat Mar 2 12:19:08 2024 -0500

    remove unused header file

commit 211e13a
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Feb 29 16:22:35 2024 -0500

    Collect all time information into time_tag since json is alphabetical.  also add cpu time

commit 9a86057
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Feb 29 16:19:40 2024 -0500

    Print dipole by default and output in scf_calc_info.json

commit 9c4319b
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Feb 7 10:48:32 2024 -0500

    POD changes

commit 1b6965d
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Jan 24 11:46:55 2024 -0500

    Remove unncessary printing

commit f85215a
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Jan 24 11:02:31 2024 -0500

    replaced throw with noexcept c17> does not allow dynamic exception specification (World mem analysis)

commit a99398c
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Jan 23 17:49:23 2024 -0500

    remove json testing script that breaks macos-clang build

commit 405af55
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Jan 23 16:53:22 2024 -0500

    Correct POD restart files

commit 446e087
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Jan 19 10:24:07 2024 -0500

    Add necessary functions override functions

commit 5cfc286
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Jan 19 10:13:12 2024 -0500

    Initial POD procedure

commit 131b214
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Dec 14 15:12:21 2023 -0500

    checking frequencies

commit 11f2d70
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Dec 14 15:09:17 2023 -0500

    checking frequencies

commit 0fb2dea
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Dec 14 15:01:37 2023 -0500

    okay now i fixed it I think

commit 7fb75e5
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Dec 14 14:21:37 2023 -0500

    more printing removed

commit cbe6601
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Dec 14 14:14:49 2023 -0500

    remove unused functions and declarations

commit 4b2e89b
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Dec 14 14:14:17 2023 -0500

    print beta after finish computation

commit e1c4b8e
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Dec 14 14:10:47 2023 -0500

    Clean up unnecessary printing

commit 6eb002e
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Dec 14 13:50:42 2023 -0500

    just load normally regardless of frequency

commit fc9af49
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Dec 5 18:19:22 2023 -0500

    increase vtk plot size

commit 463a093
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Nov 26 15:31:30 2023 -0500

    Renaming to agree with thesis

commit 4e2c5e5
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Nov 6 14:23:07 2023 -0500

    Tighten the density convergence

commit 5fb2590
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Nov 6 12:01:55 2023 -0500

    Tighten the density convergence

commit cd8ccda
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 16:19:29 2023 -0400

    standard Kain

commit dd3cb83
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 14:08:39 2023 -0400

    limit to maxsub+3

commit 60097c9
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 14:06:19 2023 -0400

    Set max_sub to 10 and limit kain to max_sub +5 iterations

commit 2ceb8a0
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 11:19:37 2023 -0400

    Make sure bsh_X is verifiable

commit a623f35
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 10:42:47 2023 -0400

    Delete unused functions

commit 307b4c2
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 10:40:50 2023 -0400

    print statements for debugging

commit 748725a
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 10:33:29 2023 -0400

    print statements for debugging

commit f7c75dc
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 10:08:58 2023 -0400

    Taking active residuals only  shouldn't affect the calculation

commit 0cec8a1
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 10:04:24 2023 -0400

    some printing

commit 0794be6
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 09:49:41 2023 -0400

    truncating the update, hopefully reducing noisy solution

commit 7c0952c
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 09:38:39 2023 -0400

    return copy to original version

commit 0f755d8
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Oct 26 09:09:32 2023 -0400

    remove max_rotation from kain_x_space_update

commit 4761ca6
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 21:51:24 2023 -0400

    Get rid of that strategy

commit ebe50d8
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 21:43:15 2023 -0400

    make max_rotation 50% of residual target

commit b661305
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 21:34:07 2023 -0400

    Bug

commit b8b4938
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 21:11:13 2023 -0400

    kain update all but only accept those with residual greater than 25% of max rotation

commit 59af1c6
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 20:58:41 2023 -0400

    some print statements

commit c54e5c3
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 20:56:55 2023 -0400

    some print statements

commit 209dcde
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 20:43:23 2023 -0400

    Only do kain on states whose residual is greater than 25% target residual

commit cc3f52d
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 19:59:50 2023 -0400

    remove truncate that seems to be running the quality of the results

commit 3a26fa1
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 19:58:11 2023 -0400

    clean up

commit fa8be99
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 19:50:21 2023 -0400

    Always copy all states.  Not just active ones

commit 7c6687d
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 19:46:17 2023 -0400

    Makes the rf and x_space implementation consistent.

commit 2261ca7
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 19:20:31 2023 -0400

    Reverting back to always running kain and reducing max sub from 10 to 3

commit ae3ad72
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 15:23:32 2023 -0400

    Reduce max subs from 10 to 5 and limit kain to run for maxsubs iterations

commit 82f1a6d
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Oct 25 13:57:12 2023 -0400

    limit kain to run 2 more than maxsub.  Might reduce noise at the end of the calculation

commit fb0ff8c
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 20:11:16 2023 -0400

    make sure i record the residuals

commit fefa809
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 19:47:53 2023 -0400

    A little looser

commit da06772
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 19:33:01 2023 -0400

    fix the number

commit 424f223
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 19:20:48 2023 -0400

    pretty sure step restriction is broken

commit cfda62a
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 19:14:48 2023 -0400

    compute_y bug

commit 3589f5b
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 19:14:35 2023 -0400

    compute_y bug

commit 713c07b
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 19:12:05 2023 -0400

    With step restriction

commit 89c0181
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 18:56:04 2023 -0400

    Tuning against Be

commit fac812c
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 18:30:05 2023 -0400

    New settings based on the absolute residual

commit 5c0b3e4
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 12:16:21 2023 -0400

    Some truncation statments for Chi and PQ before assembling alpha

commit 77844ae
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Oct 24 12:05:01 2023 -0400

    Add KAIN back in

commit b9c4a16
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Oct 23 15:48:58 2023 -0400

    removing kain as a test

commit 8cdec40
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sat Oct 21 16:39:49 2023 -0400

    lower kain

commit edcc8ba
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Oct 20 19:45:03 2023 -0400

    A bit tighter

commit adfe265
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Oct 20 13:37:56 2023 -0400

    more interations + kain

commit e8c4152
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Oct 20 13:36:56 2023 -0400

    Closer to the settings originally used in the paper

commit bfab5de
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Oct 20 13:09:40 2023 -0400

    Tighten thresh

commit 7fa8820
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Sep 28 11:27:17 2023 -0400

    increase number of points

commit be78032
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Sep 28 11:26:38 2023 -0400

    increase box_size

commit 69d0a33
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Sep 20 12:48:38 2023 -0400

    reduce the box size and number of points

commit 6340183
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Sep 19 08:38:02 2023 -0400

    new mad-freq_plot_vtk executable

commit 9d9d6d5
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Mon Sep 18 11:23:47 2023 -0400

    place all vtk density plots in a single file

commit e989f30
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Sep 8 08:49:27 2023 -0400

    fix by negating x again and negating the whole answer

commit d3f4e94
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Sep 8 08:04:11 2023 -0400

    fix

commit b7bbf66
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Sep 8 07:44:41 2023 -0400

    negate XA now that i'm not reorienting the molecule

commit 20e6632
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Sep 7 16:07:41 2023 -0400

    removing orientation by rewriting input

commit 7b4db25
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Aug 23 22:33:24 2023 -0400

    some added truncation

commit d6cc660
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Aug 20 10:04:56 2023 -0400

    mad-freq can run static and dynamic

commit 69caf2d
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sat Aug 19 09:40:45 2023 -0400

    Work on new or old archive

commit 2a19cd8
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Aug 17 09:33:06 2023 -0400

    Update ground response

commit 8409f87
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Aug 17 09:30:03 2023 -0400

    testing

commit 21074cd
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Aug 16 16:29:58 2023 -0400

    maybe?

commit 91f8f74
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Aug 15 11:18:44 2023 -0400

    restructure and add printing

commit 620cc74
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Fri Aug 11 13:10:31 2023 -0400

    add output_scf_info_schema

commit f7b67e3
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Aug 10 13:10:54 2023 -0400

    possibly correct

commit 61d12f5
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Aug 6 20:21:35 2023 -0400

    need to add first order fock matrix contributions

commit 9461bdd
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Aug 6 17:18:07 2023 -0400

    initialzie beta vector

commit 6a55a91
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Aug 6 16:56:39 2023 -0400

    capitlize xyz

commit 135cfd4
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Aug 6 16:49:35 2023 -0400

    Fix the output of xyz

commit cee88b9
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Aug 6 16:31:32 2023 -0400

    reformat the output json

commit 9ddb8f4
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Aug 6 14:50:38 2023 -0400

    add option just to run static calculation

commit d5bed09
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sat Aug 5 22:00:20 2023 -0400

    compute_beta runs.  not sure if it's correct

commit b4d01a6
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sat Aug 5 20:33:04 2023 -0400

    Switched gamma definitions to [phi,phi]

commit cfc2f14
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sat Aug 5 19:50:02 2023 -0400

    setup quadratic: about to rewrite gamma to be work on response vector [phi, phi]

commit 6294e25
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Wed Jun 7 17:55:18 2023 +0200

    Okay, now i've removed all references to std::filesystem

commit 7830662
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Jul 27 11:52:09 2023 -0400

    Okay back to 1e-7 for high

commit cff754e
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Jul 27 11:27:00 2023 -0400

    Start quadratic response

commit 9380dd1
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Tue Jul 25 17:36:10 2023 -0400

    finish high at 1e-8

commit fb275a7
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Jul 16 20:33:59 2023 -0400

    The start of the new executable

commit 5b7a395
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Jul 16 20:33:29 2023 -0400

    add to list of executables

commit b72cfde
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Jul 16 20:33:12 2023 -0400

    add flags to run quadratic response

commit 1f567b0
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Sun Jul 16 15:15:28 2023 -0400

    find mad-freq again

commit e649128
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Jun 8 14:23:59 2023 +0200

    add functions back in wrapped with directives

commit 43083d5
Author: Adrian Hurtado <adrian.hurtado@stonybrook.edu>
Date:   Thu Jun 8 14:14:01 2023 +0200

    wrap functions using std::filesystem with directives
    @ahurta92
    ahurta92 committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    9d67661 View commit details
    Browse the repository at this point in the history

  4. Co-authored-by: Adrian Hurtado <adrian.hurtado@stonybrook.edu>

    “hborchert” committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    3f096db View commit details
    Browse the repository at this point in the history

  5. Merge branch 'master' into maddft_newexchange

    “hborchert” committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    2d7f448 View commit details
    Browse the repository at this point in the history

  6. removed allocator debug printout

    “hborchert” committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    5d55165 View commit details
    Browse the repository at this point in the history

  7. removed more debug printout

    “hborchert” committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    ea872fd View commit details
    Browse the repository at this point in the history

  8. molresponse can run multiworld_row exchange now

    @ahurta92
    ahurta92 committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    87e06a5 View commit details
    Browse the repository at this point in the history

  9. ground_exchange k[0] needed new exchange as well

    @ahurta92
    ahurta92 committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    bc3855c View commit details
    Browse the repository at this point in the history

  10. make sure hyperpolarizability runs new exchange

    @ahurta92
    ahurta92 committed Jul 16, 2024
    Configuration menu
    Copy the full SHA
    f290a93 View commit details
    Browse the repository at this point in the history

Commits on Jul 22, 2024

  1. Merge branch 'pr-madqc' of github.com:m-a-d-n-e-s-s/madness

    @ahurta92
    ahurta92 committed Jul 22, 2024
    Configuration menu
    Copy the full SHA
    f5e23cc View commit details
    Browse the repository at this point in the history

  2. Revert "Merge branch 'pr-madqc' of github.com:m-a-d-n-e-s-s/madness" 

    This reverts commit f5e23cc, reversing
changes made to cdd6e68.
    @ahurta92
    ahurta92 committed Jul 22, 2024
    Configuration menu
    Copy the full SHA
    e5b6594 View commit details
    Browse the repository at this point in the history

  3. merge new-exchange pr

    @ahurta92
    ahurta92 committed Jul 22, 2024
    Configuration menu
    Copy the full SHA
    7cbd16f View commit details
    Browse the repository at this point in the history

  4. Add madqc folder

    @ahurta92
    ahurta92 committed Jul 22, 2024
    Configuration menu
    Copy the full SHA
    eaa71e5 View commit details
    Browse the repository at this point in the history

Commits on Jul 23, 2024

  1. Add madqc exec with initial paramater manager class

    @ahurta92
    ahurta92 committed Jul 23, 2024
    Configuration menu
    Copy the full SHA
    af2daee View commit details
    Browse the repository at this point in the history

Commits on Jul 24, 2024

  1. Created new path manager with tests (create your paths for calcs)

    @ahurta92
    ahurta92 committed Jul 24, 2024
    Configuration menu
    Copy the full SHA
    d4cd1b3 View commit details
    Browse the repository at this point in the history

  2. Create ResponsePath Example

    @ahurta92
    ahurta92 committed Jul 24, 2024
    Configuration menu
    Copy the full SHA
    3e10801 View commit details
    Browse the repository at this point in the history

  3. Excited-state and mp2 examples

    @ahurta92
    ahurta92 committed Jul 24, 2024
    Configuration menu
    Copy the full SHA
    da11035 View commit details
    Browse the repository at this point in the history

  4. Create MoldftCalcManager and running first test

    @ahurta92
    ahurta92 committed Jul 24, 2024
    Configuration menu
    Copy the full SHA
    3290847 View commit details
    Browse the repository at this point in the history

  5. Wrote a version of code that can run moldft

    @ahurta92
    ahurta92 committed Jul 24, 2024
    Configuration menu
    Copy the full SHA
    d365e19 View commit details
    Browse the repository at this point in the history

Commits on Jul 25, 2024

  1. not related- I was trying to move some test files into build

    @ahurta92
    ahurta92 committed Jul 25, 2024
    Configuration menu
    Copy the full SHA
    0597eb5 View commit details
    Browse the repository at this point in the history

  2. Setting up molresponse.. Need to clean up some details still

    @ahurta92
    ahurta92 committed Jul 25, 2024
    Configuration menu
    Copy the full SHA
    22d35aa View commit details
    Browse the repository at this point in the history

  3. changed madqc from .cc to .cpp

    @ahurta92
    ahurta92 committed Jul 25, 2024
    Configuration menu
    Copy the full SHA
    97a722a View commit details
    Browse the repository at this point in the history

  4. Formatting

    @ahurta92
    ahurta92 committed Jul 25, 2024
    Configuration menu
    Copy the full SHA
    6645908 View commit details
    Browse the repository at this point in the history

  5. Runs response, need to fix alpha.json overwrite bug

    @ahurta92
    ahurta92 committed Jul 25, 2024
    Configuration menu
    Copy the full SHA
    33735b1 View commit details
    Browse the repository at this point in the history

  6. Each frequench carries it's alpha in response. If converged add to 

    alpha.json
    @ahurta92
    ahurta92 committed Jul 25, 2024
    Configuration menu
    Copy the full SHA
    a9456a4 View commit details
    Browse the repository at this point in the history

Commits on Jul 29, 2024

  1. HyperPathStrategy

    @ahurta92
    ahurta92 committed Jul 29, 2024
    Configuration menu
    Copy the full SHA
    7ecd275 View commit details
    Browse the repository at this point in the history

Commits on Jul 31, 2024

  1. Remove file header

    @ahurta92
    ahurta92 committed Jul 31, 2024
    Configuration menu
    Copy the full SHA
    cfd7386 View commit details
    Browse the repository at this point in the history

Commits on Aug 2, 2024

  1. formatting

    @ahurta92
    ahurta92 committed Aug 2, 2024
    Configuration menu
    Copy the full SHA
    a1de56a View commit details
    Browse the repository at this point in the history

  2. Clean up unused files

    @ahurta92
    ahurta92 committed Aug 2, 2024
    Configuration menu
    Copy the full SHA
    e88a73a View commit details
    Browse the repository at this point in the history

  3. First pass at hyper calc manager

    @ahurta92
    ahurta92 committed Aug 2, 2024
    Configuration menu
    Copy the full SHA
    acdc7d5 View commit details
    Browse the repository at this point in the history

  4. loop through hyper frequencies

    @ahurta92
    ahurta92 committed Aug 2, 2024
    Configuration menu
    Copy the full SHA
    1c01e22 View commit details
    Browse the repository at this point in the history

Commits on Aug 5, 2024

  1. plot_vtk example

    @ahurta92
    ahurta92 committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    f1a1410 View commit details
    Browse the repository at this point in the history

  2. fixing the timing in cloud

    @fbischoff
    fbischoff committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    246b00e View commit details
    Browse the repository at this point in the history

  3. debug print statements

    “hborchert” committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    38eaf1b View commit details
    Browse the repository at this point in the history

  4. Merge branch 'master' of https://github.com/m-a-d-n-e-s-s/madness 

    pull latest changes from master to maddft_newexchange
    “hborchert” committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    00d5ef2 View commit details
    Browse the repository at this point in the history

  5. Merge branch 'master' into maddft_newexchange 

    pulling latest changes from master (cloud timings) to maddft_newexchange
    “hborchert” committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    2cfa75d View commit details
    Browse the repository at this point in the history

  6. fixing the timing in cloud, part II of ..

    @fbischoff
    fbischoff committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    d1fceb7 View commit details
    Browse the repository at this point in the history

  7. Merge branch 'master' of https://github.com/m-a-d-n-e-s-s/madness 

    cloud update merge
    “hborchert” committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    78aad49 View commit details
    Browse the repository at this point in the history

  8. Merge branch 'master' into maddft_newexchange 

    cloud update
    “hborchert” committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    48e8ab0 View commit details
    Browse the repository at this point in the history

Commits on Aug 6, 2024

  1. plot vtk response example

    @ahurta92
    ahurta92 committed Aug 6, 2024
    Configuration menu
    Copy the full SHA
    8cb58fd View commit details
    Browse the repository at this point in the history

Commits on Aug 7, 2024

  1. Added screening of amos at each iteration

    “hborchert” committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    9334e01 View commit details
    Browse the repository at this point in the history

  2. remove compiler type warning

    @robertjharrison
    robertjharrison committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    e1843c8 View commit details
    Browse the repository at this point in the history

  3. testing optimized parallel container serialization

    @robertjharrison
    robertjharrison committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    5dc6de5 View commit details
    Browse the repository at this point in the history

  4. Merge branch 'master' of https://github.com/m-a-d-n-e-s-s/madness 

    merge latest changes from master to newexchange
    “hborchert” committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    c829e8b View commit details
    Browse the repository at this point in the history

  5. Merge branch 'master' into maddft_newexchange 

    merge test_dc
    “hborchert” committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    c4a0b26 View commit details
    Browse the repository at this point in the history

  6. moving serialization to VectorOutputArchive into worlddc.h

    @fbischoff
    fbischoff committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    85f3052 View commit details
    Browse the repository at this point in the history

  7. Merge branch 'master' of https://github.com/m-a-d-n-e-s-s/madness 

    merge new parallel archive
    “hborchert” committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    a55795b View commit details
    Browse the repository at this point in the history

  8. Merge branch 'master' into maddft_newexchange 

    merge new parallel archive from master
    “hborchert” committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    e512995 View commit details
    Browse the repository at this point in the history

  9. print statements

    “hborchert” committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    d99f3cb View commit details
    Browse the repository at this point in the history

  10. moving serialization to VectorOutputArchive into worlddc.h

    @fbischoff
    fbischoff committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    b9b87d0 View commit details
    Browse the repository at this point in the history

  11. Merge branch 'master' of https://github.com/m-a-d-n-e-s-s/madness

    “hborchert” committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    3f61089 View commit details
    Browse the repository at this point in the history

  12. Merge branch 'master' into maddft_newexchange

    “hborchert” committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    e14b036 View commit details
    Browse the repository at this point in the history

  13. looking for the lost time in WorldContainer serialization

    @fbischoff
    fbischoff committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    41020aa View commit details
    Browse the repository at this point in the history

  14. looking for the lost time in WorldContainer serialization

    @fbischoff
    fbischoff committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    fe29acf View commit details
    Browse the repository at this point in the history

  15. bug in serialize

    @robertjharrison
    robertjharrison committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    c80f0e1 View commit details
    Browse the repository at this point in the history

Commits on Aug 8, 2024

  1. do some benchmarking

    @fbischoff
    fbischoff committed Aug 8, 2024
    Configuration menu
    Copy the full SHA
    ef21872 View commit details
    Browse the repository at this point in the history

  2. disable type checking on vector archives for efficiency

    @robertjharrison
    robertjharrison committed Aug 8, 2024
    Configuration menu
    Copy the full SHA
    c6a562f View commit details
    Browse the repository at this point in the history

  3. bug and performance fixes in parallel<vector> archive

    @robertjharrison
    robertjharrison committed Aug 8, 2024
    Configuration menu
    Copy the full SHA
    3a9698e View commit details
    Browse the repository at this point in the history

  4. in parallel archive of container significant reduction of data motion… 

    …, better parallelism, reduced traversal of data structure
    @robertjharrison
    robertjharrison committed Aug 8, 2024
    Configuration menu
    Copy the full SHA
    ca74a44 View commit details
    Browse the repository at this point in the history

  5. debugging screening with coeff.fill and higher eps

    “hborchert” committed Aug 8, 2024
    Configuration menu
    Copy the full SHA
    578f655 View commit details
    Browse the repository at this point in the history

  6. Merge branch 'pr-parallel-serialize' into maddft_newexchange

    “hborchert” committed Aug 8, 2024
    Configuration menu
    Copy the full SHA
    9d837a7 View commit details
    Browse the repository at this point in the history

Commits on Aug 9, 2024

  1. reduce compilation noise

    @robertjharrison
    robertjharrison committed Aug 9, 2024
    Configuration menu
    Copy the full SHA
    692289a View commit details
    Browse the repository at this point in the history

  2. fixes for parallel container record archive

    @robertjharrison
    robertjharrison committed Aug 9, 2024
    Configuration menu
    Copy the full SHA
    23f1fa7 View commit details
    Browse the repository at this point in the history

  3. screening debug, truncate_tol

    “hborchert” committed Aug 9, 2024
    Configuration menu
    Copy the full SHA
    d661987 View commit details
    Browse the repository at this point in the history

  4. Merge branch 'pr-parallel-serialize' into maddft_newexchange

    “hborchert” committed Aug 9, 2024
    Configuration menu
    Copy the full SHA
    27f37d3 View commit details
    Browse the repository at this point in the history

  5. fixed divison by zero bug in worlddc.h and screening 

    changes
    “hborchert” committed Aug 9, 2024
    Configuration menu
    Copy the full SHA
    59ea371 View commit details
    Browse the repository at this point in the history

Commits on Aug 12, 2024

  1. screening eps adjustment and removed saving of mos

    “hborchert” committed Aug 12, 2024
    Configuration menu
    Copy the full SHA
    f3b9d0e View commit details
    Browse the repository at this point in the history

  2. changed resultbatching of exchange macrotask (row) 

    ,removed print statements, fixed json bug at the
end of moldft calculation
    “hborchert” committed Aug 12, 2024
    Configuration menu
    Copy the full SHA
    7807d1f View commit details
    Browse the repository at this point in the history

Commits on Aug 13, 2024

  1. tiled Vpsi implementation

    “hborchert” committed Aug 13, 2024
    Configuration menu
    Copy the full SHA
    1b11d08 View commit details
    Browse the repository at this point in the history

  2. Write Calculation directories

    @ahurta92
    ahurta92 committed Aug 13, 2024
    Configuration menu
    Copy the full SHA
    ae212b2 View commit details
    Browse the repository at this point in the history

Commits on Aug 14, 2024

  1. Merge the paths with CalculationStrategies

    @ahurta92
    ahurta92 committed Aug 14, 2024
    Configuration menu
    Copy the full SHA
    d1effbf View commit details
    Browse the repository at this point in the history

  2. added tiled computation of multiplications in XC

    “hborchert” committed Aug 14, 2024
    Configuration menu
    Copy the full SHA
    c8f63a2 View commit details
    Browse the repository at this point in the history

  3. Fix hyperpolarizability before working on new implementation

    @ahurta92
    ahurta92 committed Aug 14, 2024
    Configuration menu
    Copy the full SHA
    078d9a1 View commit details
    Browse the repository at this point in the history

  4. added tiling of apply BSH in SCF.cc

    “hborchert” committed Aug 14, 2024
    Configuration menu
    Copy the full SHA
    ca4d1f0 View commit details
    Browse the repository at this point in the history

Commits on Aug 15, 2024

  1. added cloud container erase

    “hborchert” committed Aug 15, 2024
    Configuration menu
    Copy the full SHA
    bc836f0 View commit details
    Browse the repository at this point in the history

  2. added switch for tiling of Vpsi and BSH apply in 

    SCF.cc and changed mul_tol in exchangeoperator.h
(0.0 previously)
    “hborchert” committed Aug 15, 2024
    Configuration menu
    Copy the full SHA
    215adbd View commit details
    Browse the repository at this point in the history

Commits on Aug 19, 2024

  1. removed screening of nodes with small coeffs to 

    zero for mos in SCF.cc
    “hborchert” committed Aug 19, 2024
    Configuration menu
    Copy the full SHA
    967cc9e View commit details
    Browse the repository at this point in the history

  2. removed debug print statements in worlddc 

    (parallel serialize)
    “hborchert” committed Aug 19, 2024
    Configuration menu
    Copy the full SHA
    dad2d16 View commit details
    Browse the repository at this point in the history

  3. tiling of apply poisson in XC

    “hborchert” committed Aug 19, 2024
    Configuration menu
    Copy the full SHA
    ec5762a View commit details
    Browse the repository at this point in the history

  4. cleanup of tiled exchange code (multiworld_row)

    “hborchert” committed Aug 19, 2024
    Configuration menu
    Copy the full SHA
    2e6d93c View commit details
    Browse the repository at this point in the history

  5. added tiling in localize and MADNESS_CHECK

    “hborchert” committed Aug 19, 2024
    Configuration menu
    Copy the full SHA
    96c26ae View commit details
    Browse the repository at this point in the history

Commits on Aug 21, 2024

  1. A re-write of calc_manager and CalcStrategies to allow for more gener… 

    …al sequences of calculations. CalculationStrategies can be asked to compute properties and CalculationStrategies derived from InputInterface take a vector of input_names defining the calculations they depend on. Finished hyper example. Will move on to Finite difference example
    @ahurta92
    ahurta92 committed Aug 21, 2024
    Configuration menu
    Copy the full SHA
    528b348 View commit details
    Browse the repository at this point in the history

Commits on Aug 23, 2024

  1. Refactor calculation strategies to introduce PathManager and Computat… 

    …ionPaths

- Added a `PathManager` class to centralize the management of all calculation paths, encapsulating them in a JSON structure.
- Introduced the `ComputationPaths` struct to standardize path handling across different calculation strategies, ensuring consistency and ease of use.
- Updated `CalculationStrategy` and `CompositeCalculationStrategy` to work with the `PathManager`, allowing for flexible path management in both static and dynamic scenarios.
- Implemented the `setPaths` and `compute` functions within `CalculationStrategy` to streamline the process of defining and using paths for specific calculations.
- Provided an example implementation for `MoldftCalculationStrategy`, demonstrating how to set up paths using `ComputationPaths` and how to integrate with the `PathManager` for automated path management.
    @ahurta92
    ahurta92 committed Aug 23, 2024
    Configuration menu
    Copy the full SHA
    23bae79 View commit details
    Browse the repository at this point in the history

  2. feat: Implement flexible DynamicCalculationStrategy with customizable… 

    … iteration control

- Introduced `SetupCalculationFunction`, `CheckConditionFunction`, and `FinalizeCalculationFunction` types to allow custom logic for setting up calculations, checking iteration conditions, and finalizing calculations.
- Refactored the `DynamicCalculationStrategy` class to use these customizable functions, enabling flexible and reusable iterative calculation workflows.
- Removed hardcoded logic from `compute` method, making it a general-purpose solution for managing dynamic strategies.
- Updated the iteration management to create and use unique subdirectories for each iteration, enhancing traceability and separation of calculation outputs.
- Documented usage and provided an example to demonstrate how to leverage the new flexible strategy pattern.
    @ahurta92
    ahurta92 committed Aug 23, 2024
    Configuration menu
    Copy the full SHA
    02ff1cf View commit details
    Browse the repository at this point in the history

Commits on Aug 26, 2024

  1. set exchange algorithm in nemo (mw_row) and print 

    size of vnuc
    “hborchert” committed Aug 26, 2024
    Configuration menu
    Copy the full SHA
    b2c2df8 View commit details
    Browse the repository at this point in the history

Commits on Aug 28, 2024

  1. Version 1 of MADQC using a createCalcManager as a factory

    @ahurta92
    ahurta92 committed Aug 28, 2024
    Configuration menu
    Copy the full SHA
    50cb053 View commit details
    Browse the repository at this point in the history

Commits on Aug 29, 2024

  1. Re-write madqc/param_mangager to take in task input block in input_json 

    Still need to implement an appropriate TaskManager class dependent on
QCParams but it is a challenge because properties block is a map of maps
    @ahurta92
    ahurta92 committed Aug 29, 2024
    Configuration menu
    Copy the full SHA
    77223bd View commit details
    Browse the repository at this point in the history

  2. Do not compute hyper if beta.json exist.... tell user to delete if they 

    want to recompute
    @ahurta92
    ahurta92 committed Aug 29, 2024
    Configuration menu
    Copy the full SHA
    388076c View commit details
    Browse the repository at this point in the history

Commits on Aug 30, 2024

  1. Changes suggested by clang-tidy. Not sure I feel about passing a 

    pointer versus a non-const reference when functions modify the
parameters
    @ahurta92
    ahurta92 committed Aug 30, 2024
    Configuration menu
    Copy the full SHA
    5173205 View commit details
    Browse the repository at this point in the history

Commits on Sep 1, 2024

  1. Formatting and having MolOpt.optimize return molecule

    @ahurta92
    ahurta92 committed Sep 1, 2024
    Configuration menu
    Copy the full SHA
    1a95449 View commit details
    Browse the repository at this point in the history

Commits on Sep 3, 2024

  1. Set up initial implementation of optimization driver

    @ahurta92
    ahurta92 committed Sep 3, 2024
    Configuration menu
    Copy the full SHA
    f54ef0d View commit details
    Browse the repository at this point in the history

  2. Here Is where we create different optimization strategies (dft,tddft,… 

    …mp2)
    @ahurta92
    ahurta92 committed Sep 3, 2024
    Configuration menu
    Copy the full SHA
    c1dd766 View commit details
    Browse the repository at this point in the history

  3. Merge remote-tracking branch 'upstream/maddft_newexchange' into madqc-pr

    @ahurta92
    ahurta92 committed Sep 3, 2024
    Configuration menu
    Copy the full SHA
    d3b25da View commit details
    Browse the repository at this point in the history

  4. read input files

    @ahurta92
    ahurta92 committed Sep 3, 2024
    Configuration menu
    Copy the full SHA
    b1bad93 View commit details
    Browse the repository at this point in the history

  5. print the paths.json

    @ahurta92
    ahurta92 committed Sep 3, 2024
    Configuration menu
    Copy the full SHA
    2f5d7c0 View commit details
    Browse the repository at this point in the history

  6. pass moldft_archive as string because reading from qcparamaters class 

    makes path lowercase.. which doesn't work when looking for the right
path
    @ahurta92
    ahurta92 committed Sep 3, 2024
    Configuration menu
    Copy the full SHA
    6af46c2 View commit details
    Browse the repository at this point in the history

Commits on Sep 4, 2024

  1. Make it possible to copy drivers and run nested calculations

    @ahurta92
    ahurta92 committed Sep 4, 2024
    Configuration menu
    Copy the full SHA
    671ed7b View commit details
    Browse the repository at this point in the history

Commits on Sep 5, 2024

  1. Insure paths.json does not get overwritten. I still need to fix facto… 

    …ry insuring the inputs directories are correct for response and other sequenced calculations
    @ahurta92
    ahurta92 committed Sep 5, 2024
    Configuration menu
    Copy the full SHA
    2639d03 View commit details
    Browse the repository at this point in the history

  2. Changed all the compute methods to pass in tensor<double> to represen… 

    …t coordinates. Also, world is now a member of driver. This is necessary to make a calc_driver a valid optimization target.
    @ahurta92
    ahurta92 committed Sep 5, 2024
    Configuration menu
    Copy the full SHA
    bb2b266 View commit details
    Browse the repository at this point in the history

Commits on Sep 10, 2024

  1. Set up an Output template for energy,gradient and other properties. 

    Output to an output.json with the calc_name.  This will be used in
optimization
    @ahurta92
    ahurta92 committed Sep 10, 2024
    Configuration menu
    Copy the full SHA
    c99d258 View commit details
    Browse the repository at this point in the history

  2. No need to flatten before copy for tensor to json

    @ahurta92
    ahurta92 committed Sep 10, 2024
    Configuration menu
    Copy the full SHA
    0224a1a View commit details
    Browse the repository at this point in the history

  3. Adjust the input file names for response related strategies 

    CalcStrategies write root+name into path_manager.. For compute we need to also index in a similar way.  Therefore the calc factory had to be fixed
    @ahurta92
    ahurta92 committed Sep 10, 2024
    Configuration menu
    Copy the full SHA
    10c0f3f View commit details
    Browse the repository at this point in the history

  4. Initial optimization example

    @ahurta92
    ahurta92 committed Sep 10, 2024
    Configuration menu
    Copy the full SHA
    4cf65b2 View commit details
    Browse the repository at this point in the history

Commits on Sep 11, 2024

  1. output molecule to output.json

    @ahurta92
    ahurta92 committed Sep 11, 2024
    Configuration menu
    Copy the full SHA
    cda7e0f View commit details
    Browse the repository at this point in the history

  2. Set up optimization calculation in madqc

    @ahurta92
    ahurta92 committed Sep 11, 2024
    Configuration menu
    Copy the full SHA
    17c04ab View commit details
    Browse the repository at this point in the history

  3. Put final optimization output in optimization directory

    @ahurta92
    ahurta92 committed Sep 11, 2024
    Configuration menu
    Copy the full SHA
    8dc13b0 View commit details
    Browse the repository at this point in the history

Commits on Sep 16, 2024

  1. If molecule is not found in calc info json just recompute

    @ahurta92
    ahurta92 committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    110a959 View commit details
    Browse the repository at this point in the history

Commits on Sep 17, 2024

  1. Improve beta_compute loop

    @ahurta92
    ahurta92 committed Sep 17, 2024
    Configuration menu
    Copy the full SHA
    daa3d2d View commit details
    Browse the repository at this point in the history

  2. Adjust calc_manaqgers to work with relative paths

    @ahurta92
    ahurta92 committed Sep 17, 2024
    Configuration menu
    Copy the full SHA
    d7bc811 View commit details
    Browse the repository at this point in the history

Commits on Sep 18, 2024

  1. Make similar changes for hyperpolarizability calculation 

    M
    @ahurta92
    ahurta92 committed Sep 18, 2024
    Configuration menu
    Copy the full SHA
    9de267a View commit details
    Browse the repository at this point in the history

  2. Remove all this extra inner calls in molresponse

    @ahurta92
    ahurta92 committed Sep 18, 2024
    Configuration menu
    Copy the full SHA
    710a8e1 View commit details
    Browse the repository at this point in the history

  3. fix printing

    @ahurta92
    ahurta92 committed Sep 18, 2024
    Configuration menu
    Copy the full SHA
    b552d0b View commit details
    Browse the repository at this point in the history

Commits on Sep 20, 2024

  1. Just some clean up

    @ahurta92
    ahurta92 committed Sep 20, 2024
    Configuration menu
    Copy the full SHA
    35bd530 View commit details
    Browse the repository at this point in the history

  2. Some Clean Up

    @ahurta92
    ahurta92 committed Sep 20, 2024
    Configuration menu
    Copy the full SHA
    abf71f3 View commit details
    Browse the repository at this point in the history