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Updated banded calculations and added an adaptive time evolution operator construction #232

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merged 30 commits into from
Jun 18, 2024

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edinvay
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@edinvay edinvay commented Dec 23, 2023

Added a possibility of adaptive construction for time evolution. Improved its application by introducing corner matrices types to the code.

Algorithm based on the inheritance from ConvolutionOperator is fully optimised now. Further significant optimisation can only be achieved by inheriting from MWOperator instead, which demands a lot of coding and so left for the future work.

I may have a memory leak, since I did not manage to override the destructor ~CornerOperatorTree(). Please check it.

There is also a problem with updating printer values (norms of operator nodes and trees), please check it as well.

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codecov bot commented Dec 23, 2023

Codecov Report

Attention: Patch coverage is 35.04274% with 76 lines in your changes missing coverage. Please review.

Project coverage is 66.66%. Comparing base (75b4ebe) to head (b75c8ba).
Report is 1 commits behind head on master.

Current head b75c8ba differs from pull request most recent head a235037

Please upload reports for the commit a235037 to get more accurate results.

Files Patch % Lines
src/operators/TimeEvolutionOperator.cpp 16.41% 56 Missing ⚠️
src/trees/OperatorTree.cpp 9.09% 20 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #232      +/-   ##
==========================================
+ Coverage   65.70%   66.66%   +0.95%     
==========================================
  Files         185      187       +2     
  Lines       10232    10207      -25     
==========================================
+ Hits         6723     6804      +81     
+ Misses       3509     3403     -106     

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@edinvay edinvay marked this pull request as draft December 23, 2023 16:39
@edinvay edinvay marked this pull request as ready for review December 26, 2023 16:13
src/trees/OperatorTree.cpp Outdated Show resolved Hide resolved
src/trees/CornerOperatorTree.h Outdated Show resolved Hide resolved
*/
class CornerOperatorTree final : public OperatorTree {
public:
using OperatorTree::OperatorTree;
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CornerOperatorTree() = default;

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It creates a warning:
In file included from /Users/edi011/mrcpp/src/trees/CornerOperatorTree.cpp:26:
/Users/edi011/mrcpp/src/trees/CornerOperatorTree.h:44:5: warning: explicitly defaulted default constructor is implicitly deleted [-Wdefaulted-function-deleted]
CornerOperatorTree() = default;
^
/Users/edi011/mrcpp/src/trees/CornerOperatorTree.h:41:34: note: default constructor of 'CornerOperatorTree' is implicitly deleted because base class 'OperatorTree' has no default constructor
class CornerOperatorTree final : public OperatorTree {
^
/Users/edi011/mrcpp/src/trees/CornerOperatorTree.h:44:28: note: replace 'default' with 'delete'
CornerOperatorTree() = default;
^~~~~~~
delete
1 warning generated.
In file included from /Users/edi011/mrcpp/src/operators/TimeEvolutionOperator.cpp:46:
/Users/edi011/mrcpp/src/trees/CornerOperatorTree.h:44:5: warning: explicitly defaulted default constructor is implicitly deleted [-Wdefaulted-function-deleted]
CornerOperatorTree() = default;
^
/Users/edi011/mrcpp/src/trees/CornerOperatorTree.h:41:34: note: default constructor of 'CornerOperatorTree' is implicitly deleted because base class 'OperatorTree' has no default constructor
class CornerOperatorTree final : public OperatorTree {
^
/Users/edi011/mrcpp/src/trees/CornerOperatorTree.h:44:28: note: replace 'default' with 'delete'
CornerOperatorTree() = default;
^~~~~~~
delete
1 warning generated.

@edinvay edinvay requested a review from ilfreddy June 13, 2024 14:45
@stigrj stigrj merged commit db4de8b into MRChemSoft:master Jun 18, 2024
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3 participants