[pull] master from MRChemSoft:master#54
Open
pull[bot] wants to merge 51 commits into
Open
Conversation
Co-authored-by: Roberto Di Remigio Eikås <robertodr@users.noreply.github.com>
* bug: tree was modified if saved * Make real or imaginary parts of a complex FunctionTree * make density from a CompFunction * define an explicit real and cplx project to help the compiler --------- Co-authored-by: gitpeterwind <peterw@met.no>
* Copy CompFunction into complex type * Copy OrbitalVector into complex type * make real density from complex CompFunction * remove deprecated warning * allow Ncomp()=0 in add
Allow to add a Real and a Complex CompFunction
Complex rotation
* removed all warnings; tested with clang21 on macOS 26 on M4 processor * fixed failing tests * included suggestion; fix for compiling mrchem+mrcpp on mac
* added possibility for population analysis based on grid * minor cleanup * also works if rootBox is not centered around 0,0,0 * moved documentation; added small unit test * renamed the new integrate function for more clarity * fixed test
* added compile scripts for Saga, Betzy and Olivia, similar to those for MRChem * updated versions in saga.env * make unit tests work in the compile scripts --------- Co-authored-by: Niklas Göllmann <ngoel@uan02.head.cm.americas.sgi.com>
Small refactoring of the CopyTreeToComplex and CopyTreeToReal methods. Generalized for D=1,2,3 Changed the signature To be done: switch from raw pointers to unique_pointers but this requires a refactoring of CompFunction * Generalizes CopyTreeToComplex and CopyTreeToReal * Updates all calls of CopyTreeToComplex * Adds instantiations of CopyTreeToComplex and CopyTreeToReal * Adds missing flag settings and pointer deletions after CopyTreeToComplex
Adds constructor of complex function tree from two real function trees, passed as input to the constructor. The new constructor uses SFINAE to make sure it is defined only for CompexDouble as the second template parameter The current solution is not ideal as it relies on a pre-existing function, which converted a real tree to a (real part only) complex tree. Ideally this part should be incorporated in the constructor and the operation a+ib carried node-by-node in the constructor directly. It also provides a test file for the FunctionTreeconstructors. Minor fixes: * Updates all calls of CopyTreeToComplex * Adds missing flag settings and pointer deletions after CopyTreeToComplex * Fixes failing test for Complex FunctionTree
- reintroduced CopyToComplex in CompFunction - fixed small bugs in CompFunction regarding deletion of real trees - added license headers to CompFunction.h/cpp This fixes compilation with MRChem, as well as two failing tests in MRChem.
Function mapping for complex-valued functions. It is now possible to compose functions g(f(x)) where x belongs to R^d (d=1, 2, 3) f(x) is either a function from R^d to R or from R^d to C (complex-valued) g(f) is either a mapping from R to R or from C to C it is not currently possible to map from R to C or from C to R. Note: "mrcpp::map" has been renamed throughout to "mrcpp::treeMap" to make the name more mrcpp-specific and to avoid confusion with std::map.
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
8 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.
See Commits and Changes for more details.
Created by
pull[bot] (v2.0.0-alpha.1)
Can you help keep this open source service alive? 💖 Please sponsor : )