Code

Regular update#40

Code

Merged

MatthewRHermes merged 57 commits intoMatthewRHermes:gpuMatthewRHermes/mrh:gpufrom cjknight:gpudevcjknight/mrh:gpudevCopy head branch name to clipboardOct 3, 2023

+1,889-590

Commits

Commits on Sep 1, 2023

• lassi excitations solver lassi kernel equiv test

  Show description for 34f5866
  MatthewRHermes

  committed
  34f5866

• bugfix lassi excitation solver get_active_h

  Show description for f49ff04
  MatthewRHermes

  committed
  f49ff04

• lassi excitations solver unittest update

  Show description for 27db98d
  MatthewRHermes

  committed
  27db98d

• lassi excitations self-consistency improvements

  Show description for c3b4337
  MatthewRHermes

  committed
  c3b4337

• deactivate local-minimum checking in unittest

  Show description for 578eafb
  MatthewRHermes

  committed
  578eafb

Commits on Sep 3, 2023

• PySCF compatibility check

  MatthewRHermes

  committed
  e0af54f

Commits on Sep 4, 2023

• lassi docstrings and vrvsolver code cleanup

  MatthewRHermes

  committed
  2b42efb

• lassi vrvsolver warn behavior and unittest tweak

  Show description for 6e0c9a7
  MatthewRHermes

  committed
  6e0c9a7

Commits on Sep 6, 2023

• cleanup lassi excitations solver

  MatthewRHermes

  committed
  36dc6c8

• lassi excitation solver docstrings

  MatthewRHermes

  committed
  edbc299

• lassi excitation solver api tweak + docstring

  Show description for 76e205e
  MatthewRHermes

  committed
  76e205e

• lassi excitation solver multiref safety commit

  MatthewRHermes

  committed
  83d3b8f

• LASSI excitation solver multiref testing

  Show description for 535fdbc
  MatthewRHermes

  committed
  535fdbc

Commits on Sep 8, 2023

• indexing bugfixes in lassi excitations sort_ci0

  MatthewRHermes

  committed
  8701caf

• lassi excitation solver debugging safety commit

  MatthewRHermes

  committed
  ae139b3

Commits on Sep 11, 2023

• 1st successfully J<0 alfefe LASSI (11,10) nmax=4

  Show description for de2af7e
  MatthewRHermes

  committed
  de2af7e

Commits on Sep 12, 2023

• lassi excitations vrvsolver solve_e0 function

  Show description for 00b36fc
  MatthewRHermes

  committed
  00b36fc

• Merge branch 'dev' into vrvsolver_scenergy

  MatthewRHermes

  committed
  60753d9

• lassi excitation solver debug fiddle

  MatthewRHermes

  committed
  878a617

• lassi excitations vrvsolver cleanup

  Show description for d6e0d5b
  MatthewRHermes

  committed
  d6e0d5b

• lassi excitation safety commit

  MatthewRHermes

  committed
  a6df4cf

• LASSI excitation solver timer logs

  Show description for f32a464
  MatthewRHermes

  committed
  f32a464

Commits on Sep 13, 2023

• lassi excitations code cleanup

  Show description for 4c3975a
  MatthewRHermes

  committed
  4c3975a

• lasscf productstate lassi excitations code cleanup

  Show description for 49296ae
  MatthewRHermes

  committed
  49296ae

Commits on Sep 14, 2023

• lassi excitation solver inner state-averaging

  Show description for 7b225e3
  MatthewRHermes

  committed
  7b225e3

• lassi excitation solver inner sa debugging

  Show description for 07bc66b
  MatthewRHermes

  committed
  07bc66b

• lassi excitation solver safety commit

  MatthewRHermes

  committed
  ba89944

Commits on Sep 15, 2023

• update polymer inputs to use C 2pz

  cjknight

  committed
  c50edd2

• missing rt header? and some optimizations

  cjknight

  committed
  86bd34c

• lassi excitations solver safety commit

  MatthewRHermes

  committed
  dce230f

• remove e0_p member of vrvsolver and init in kernel

  MatthewRHermes

  committed
  e281232

Commits on Sep 18, 2023

• PySCF(-forge) compatibility check & update

  MatthewRHermes

  committed
  981bfef

• lasci productstate solver more diagnostics

  Show description for b6d511b
  MatthewRHermes

  committed
  b6d511b

Commits on Sep 19, 2023

• small cleanup

  cjknight

  committed
  30e793a

• add pull_get_jk() function

  cjknight

  committed
  dc39f8c

• device copy of nset and nao

  cjknight

  committed
  d68de20

• cleanup

  cjknight

  committed
  8d65590

• cleanup & sync OpenMPTarget backend

  cjknight

  committed
  47c6e27

Commits on Sep 20, 2023

• cleanup fdrv & sync OpenMPTarget backend

  cjknight

  committed
  e29373b

• debug log in lassi excitations solver

  MatthewRHermes

  committed
  d2d26fa

Commits on Sep 21, 2023

• LASSI class fns use LASSI dict instead of LASSCF

  Show description for abeebfe
  MatthewRHermes

  committed
  abeebfe

• LASSI spin_shuffle_ci fn

  Show description for 1a735e3
  MatthewRHermes

  committed
  1a735e3

Commits on Sep 22, 2023

• Create my_pyscf/lassi/lassis.py

  Show description for 0c40425
  MatthewRHermes

  committed
  0c40425

• LASSIS syntax unittests

  MatthewRHermes

  committed
  17f5068

Commits on Sep 25, 2023

• silence lassi excitationsolver warning

  Show description for 807e049
  MatthewRHermes

  committed
  807e049

Commits on Sep 26, 2023

• Create tests/fci/test_csf.py

  Show description for 4261a60
  MatthewRHermes

  committed
  4261a60

Commits on Sep 27, 2023

• lasscf_rdm microiteration divergence catching

  Show description for 7791a05
  MatthewRHermes

  committed
  7791a05

• lasscf_rdm converge fragment-fragment interactions

  Show description for 0ecaf91
  MatthewRHermes

  committed
  0ecaf91

Commits on Sep 28, 2023

• Memory usage guardrail csf pspace

  MatthewRHermes

  committed
  843ec6c

• default max_memory in pspace fn

  MatthewRHermes

  committed
  99c9412

• csf_solver memory reforms

  Show description for cd87aeb
  MatthewRHermes

  committed
  cd87aeb

Commits on Sep 29, 2023

• LASSI producstate serialfrag option

  Show description for 4a181f5
  MatthewRHermes

  committed
  4a181f5

Commits on Oct 2, 2023

• PySCF compatibility check

  MatthewRHermes

  committed
  b3185fe

Commits on Oct 3, 2023

• more progress on openmptarget backend; not functional yet

  cjknight

  committed
  96c0822

• nvhpc/openmp arch file

  cjknight

  committed
  fea405d

• Merge branch 'dev' of https://github.com/MatthewRHermes/mrh into gpudev

  cjknight

  committed
  3456905

• OpenMPTarget backend now enabled; time to debug correctness

  cjknight

  committed
  d3e9989