fixing vector.outer.vector behavior #184
Open
matheus-morato wants to merge 69 commits into
Open
Conversation
Added: Conjugated transpose function for R4Tensor and 2ERIs objects
Fix: Generate a MQC_SCF_integral with a single dimension equals to zero
does not focer other indexes to be zero.
return of only HF string.
vector of vector second push attempt due to NVidia compilation error.
Updated yaml file to avoid disk full error on commit check 2
Changes to matrix pad routine
Added EST routines for integrals and eigenvalues objects
Bug fixes in ERI partial contraction routine
Additional storageType and integralType added to 2ERIs. These types are designed to treat non-orbital integral terms, such as double excitations. MQC_algebra.F03 - R4Terson correctly short prints complex elements; - R4Tenson_R4Tensor_partial_contraction uses the correct indexes; MQC_est.F03 - mqc_eigenvalues_dimension and mqc_eigenvalues_array_type implemented; - mqc_eris_storage_type and mqc_eri_dimension_swap implemented; - Major changes in ERI getBlock and init to conform with the new Types; - Swap of wrong 'alphabeta' and 'betaalpha' labels; - Fixes on .outer2ERI. and ERI_ERI_partial_contraction; - Improvements: ERI_ERI_SUM and ERI scalar Multiplication
…k into mmorato-dev
Mmorato dev
need to mbe modified to ensure they work for different cases.
Mmorato dev
…k into mmorato-dev
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.