Issues

• Restructure code/Modularize code

  shivupa/polyquant#145 · Filter by author shivupa opened on Mar 5, 2025

• Higher Angular momentum integrals

  shivupa/polyquant#141 · Filter by author shivupa opened on May 2, 2023
  1

• Freezing densities in SCF is untested

  bug
  shivupa/polyquant#138 · Filter by author shivupa opened on Jan 26, 2023

• Formalize input

  shivupa/polyquant#135 · Filter by author shivupa opened on Jan 16, 2023

• Improve SCF restart

  shivupa/polyquant#133 · Filter by author shivupa opened on Jan 10, 2023

• Memory mapped MO Integrals

  long term
  shivupa/polyquant#132 · Filter by author shivupa opened on Jan 5, 2023
  1

• Mock things in tests

  long term
  shivupa/polyquant#131 · Filter by author shivupa opened on Jan 5, 2023

• Use a parallel hashmap

  shivupa/polyquant#130 · Filter by author shivupa opened on Jan 5, 2023

• Better screening in CI

  shivupa/polyquant#127 · Filter by author shivupa opened on Jan 5, 2023

• Symmetry -linear molecules

  shivupa/polyquant#120 · Filter by author shivupa opened on Nov 7, 2022

• clean up docs

  shivupa/polyquant#113 · Filter by author shivupa opened on Oct 6, 2022

• clean readme

  shivupa/polyquant#112 · Filter by author shivupa opened on Oct 6, 2022

• matrix free diagonalization for multiparticle case still uses the slower methods

  shivupa/polyquant#111 · Filter by author shivupa opened on Sep 27, 2022

• POLYQUANT_DETSET<T>::create_excitation needs parallelized

  shivupa/polyquant#110 · Filter by author shivupa opened on Sep 27, 2022

• molden dumping p ao_idx is wrong

  shivupa/polyquant#97 · Filter by author shivupa opened on Aug 22, 2022

• Better SCF guess

  shivupa/polyquant#91 · Filter by author shivupa opened on Aug 3, 2022
  2

• Robust SCF

  shivupa/polyquant#83 · Filter by author shivupa opened on Jul 7, 2022

• FCIDUMP

  shivupa/polyquant#81 · Filter by author shivupa opened on Jul 5, 2022

• Replace Eigen::placeholders::all with Eigen::all

  wontfix
  shivupa/polyquant#68 · Filter by author shivupa opened on Apr 29, 2022

• full fock matrix Tests

  shivupa/polyquant#59 · Filter by author shivupa opened on Sep 29, 2021

• Code coverage

  shivupa/polyquant#54 · Filter by author shivupa opened on Sep 6, 2021

• Clean up examples

  shivupa/polyquant#43 · Filter by author shivupa opened on Aug 27, 2021

• Storage of basis

  enhancementhelp wanted
  shivupa/polyquant#37 · Filter by author shivupa opened on Jul 14, 2021
  1

• calculate vs compute functions in integral

  enhancementgood first issue
  shivupa/polyquant#36 · Filter by author shivupa opened on Jul 14, 2021

• Death Tests

  shivupa/polyquant#28 · Filter by author shivupa opened on Dec 24, 2020
  1