Code

THC TDA#12

Code

Merged

obackhouse merged 65 commits intomainBoothGroup/momentGW:mainfrom dTDA_THCBoothGroup/momentGW:dTDA_THCCopy head branch name to clipboardAug 22, 2023

+419-106

Commits

Commits on Jul 19, 2023

• THC testing using CDERI esq tensors

  mkakcl

  committed
  ec84641

Commits on Jul 28, 2023

• Linear in t scaling method for moment construction.

  mkakcl

  committed
  0cd345a

Commits on Jul 31, 2023

• Initial attempted implementation of THC se moments in main GW code

  mkakcl

  committed
  7466529

Commits on Aug 2, 2023

• Alignment between eta and zeta

  mkakcl

  committed
  ac7436f

• Cleanup branch

  mkakcl

  committed
  12c906d

• Changes to align more closely with original TDA

  mkakcl

  committed
  f9882b1

Commits on Aug 3, 2023

• Working THC method

  mkakcl

  committed
  402a3a1

• THC testing using CDERI esq tensors

  mkakcl

  committed
  77286a5

• Linear in t scaling method for moment construction.

  mkakcl

  committed
  d6ec4f0

• Initial attempted implementation of THC se moments in main GW code

  mkakcl

  committed
  088032c

• Alignment between eta and zeta

  mkakcl

  committed
  6add9a1

• Cleanup branch

  mkakcl

  committed
  bf28799

• Changes to align more closely with original TDA

  mkakcl

  committed
  e8c59ed

• Working THC method

  mkakcl

  committed
  732aa7f

• Merge branch 'dTDA_THC' of github.com:BoothGroup/momentGW into dTDA_THC

  mkakcl

  committed
  fdb53cc

• Attempted rebasing

  mkakcl

  committed
  219d494

• Cleanup

  mkakcl

  committed
  1356906

• Complete rebase

  mkakcl

  committed
  5c1e861

• Testing still works with new code structure

  mkakcl

  committed
  b582a58

• Functioning THC in new ints form

  mkakcl

  committed
  f565fb2

• Adding docstrings

  mkakcl

  committed
  46c8da7

• Further updates

  mkakcl

  committed
  2ac9f30

• Removing THC files

  mkakcl

  committed
  d4319c5

Commits on Aug 7, 2023

• reformatted to discussed style and linted.

  mkakcl

  committed
  79459b3

• Working in new structure

  mkakcl

  committed
  19b8efc

• reformatted to discussed style and linted.

  mkakcl

  committed
  8e80d11

• Updates imports

  mkakcl

  committed
  98c1b8a

• Merge branch 'main' into dTDA_THC

  mkakcl

  committed
  dc89895

• Removed benchmarking file

  mkakcl

  committed
  a2ba19a

• Remove junk files

  mkakcl

  committed
  1ab6dd5

• Removed all junk files

  mkakcl

  committed
  c065178

• Update post review

  mkakcl

  committed
  a68642f

• Update for linting

  mkakcl

  committed
  d5c6511

• Additional linting update

  mkakcl

  committed
  f5bdfaa

• Improves inheritance for moment convolution step

  obackhouse

  committed
  1353677

• Remove total_nmom

  obackhouse

  committed
  f141e74

• Converts thc_opts into keyword arguments to Integrals

  obackhouse

  committed
  6b86a1f

• More simplifications

  obackhouse

  committed
  5d2d1e1

• Some refactoring

  obackhouse

  committed
  2373e50

• Can inherit the __init__ now

  obackhouse

  committed
  30a6580

• Can inherit the __init__ now

  obackhouse

  committed
  795b358

• Fix function name

  obackhouse

  committed
  f0ec94d

• Inheritance for THC Integrals

  obackhouse

  committed
  149220d

• Lower case for example name

  obackhouse

  committed
  02b6ff4

• Fix bug

  obackhouse

  committed
  3844bc5

Commits on Aug 8, 2023

• Fix

  obackhouse

  committed
  3132155

Commits on Aug 9, 2023

• Implements N^3 fock build functionality for THC

  obackhouse

  committed
  88740e1

• Add clarifying comment in THC example

  obackhouse

  committed
  b4d06d0

• More adjustments

  obackhouse

  committed
  4a9a1fe

• Linting

  obackhouse

  committed
  0e52e14

Commits on Aug 10, 2023

• THC_TDA test added and faster example 07

  mkakcl

  committed
  9d7645d

• Updated an np.einsum

  mkakcl

  committed
  813474e

Commits on Aug 14, 2023

• Testing MPI implementation

  mkakcl

  committed
  8fac749

• Updated attempt at parallelisation

  mkakcl

  committed
  c7e4964

Commits on Aug 17, 2023

• Revert "Updated attempt at parallelisation"

  Show description for 073fe37
  mkakcl

  committed
  073fe37

• Revert "Testing MPI implementation"

  Show description for 5674b93
  mkakcl

  committed
  5674b93

• Update in line with review

  mkakcl

  committed
  a820035

Commits on Aug 21, 2023

• Update import methods for integrals and initial attempt at scGW implementation

  mkakcl

  committed
  74551fb

• Linting

  mkakcl

  committed
  e2587a4

• Fix import issue between MO and AO orbitals in get_j and k

  mkakcl

  committed
  2502deb

• Linting

  mkakcl

  committed
  5059dcf

• Docstring for THC-scGW

  mkakcl

  committed
  fd3c61e

Commits on Aug 22, 2023

• Docstring in the form of numpy

  mkakcl

  committed
  96408d9

• Merge conflicts

  obackhouse

  committed
  dad868e

• Linting

  obackhouse

  committed
  c10ed10