Skip to content

Refactor: let Charge_Mixing::inner_product_recip_hartree supports all cases#3604

Merged
dyzheng merged 7 commits intodeepmodeling:developfrom
WHUweiqingzhou:refactor_mixing_new
Feb 6, 2024
Merged

Refactor: let Charge_Mixing::inner_product_recip_hartree supports all cases#3604
dyzheng merged 7 commits intodeepmodeling:developfrom
WHUweiqingzhou:refactor_mixing_new

Conversation

@WHUweiqingzhou
Copy link
Collaborator

@WHUweiqingzhou WHUweiqingzhou commented Feb 5, 2024

Fix #3603.

List of Changes:

  1. rename inner_product_recip_new1() as inner_product_recip_simple()
  2. rename inner_product_recip_new2() as inner_product_recip_hartree()
  3. combine inner_product_recip() and rhog_dot_product(), and rename it as inner_product_recip_rho()
  4. let inner_product_recip_hartree() supports all cases in mix_rho_recip_new()
  5. polish UnitTests to protect above functions.

@WHUweiqingzhou WHUweiqingzhou self-assigned this Feb 5, 2024
@WHUweiqingzhou WHUweiqingzhou marked this pull request as draft February 5, 2024 10:07
Copy link
Collaborator

@dyzheng dyzheng left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM

@dyzheng dyzheng merged commit 6a81ec5 into deepmodeling:develop Feb 6, 2024
@WHUweiqingzhou WHUweiqingzhou deleted the refactor_mixing_new branch February 6, 2024 07:31
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Refactor: only keep one Charge_Mixing::inner_product_recip()

2 participants