Merge deepmodeling/develop -> abacusmodeling/develop branch #131
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Add a parameter "ifwarn" to the SCAN_BEGIN and SCAN_END in global_function.h to switch the warning. Fix a output bug in Pseudopot_upf::read_pseudo_upf201, which may out invalid warning. For example, if the key word in pseudopotential is <PP_R>, ABACUS will look for <PP_R first and output the warning that the <PP_R> isn't found, next it will find <PP_R>, but <PP_R and <PP_R> are equivalent, so the warning is invalid. As a result, I turn off the warning in the functions that look for <PP_R, <PP_RAB, <PP_DIJ, <PP_RHOATOM. Besides, many pseudopotentials do not have block <PP_SPIN_ORB>, the warning seems needless, so I turn off the warning of looking for <PP_SPIN_ORB> and </PP_SPIN_ORB>. The warning of </UPF> is turned off for the same reason. The problems of <PP_SPIN_ORB> and </UPF> are mentioned in issue#128 in abacusmodeling/abacus-develop.
test(pw): cg of HSolver with larger H matrices
Fix: remove invalid warning in `Pseudopot_upf::read_pseudo_upf201`.
Fix: 1. only init wfc once for MD and relax; 2. reset PW_DIAG_THR every Ionic step. 3. 17 test cases reference updated
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
No description provided.