RelaxSE-Code merge requestshttps://code.ill.fr/relaxse/relaxse-code/-/merge_requests2024-02-02T11:49:01+01:00https://code.ill.fr/relaxse/relaxse-code/-/merge_requests/11Add matrix elements and integrals to prop2024-02-02T11:49:01+01:00Elisa ReboliniAdd matrix elements and integrals to propElisa ReboliniElisa Rebolinihttps://code.ill.fr/relaxse/relaxse-code/-/merge_requests/10Add test by blocks2023-05-24T17:12:29+02:00Elisa ReboliniAdd test by blockshttps://code.ill.fr/relaxse/relaxse-code/-/merge_requests/9Setup docker cicd2023-05-23T17:15:24+02:00Elisa ReboliniSetup docker cicdhttps://code.ill.fr/relaxse/relaxse-code/-/merge_requests/8improve determinant counting and change default to mem_reduction2023-04-26T19:10:52+02:00Elisa Reboliniimprove determinant counting and change default to mem_reductionExact counting of the determinants is done before allocation
Storing davidson vectors to disk is now the defaultExact counting of the determinants is done before allocation
Storing davidson vectors to disk is now the defaulthttps://code.ill.fr/relaxse/relaxse-code/-/merge_requests/7Reduction of memory with new keyword mem_reduction2022-10-14T11:30:42+02:00Elisa ReboliniReduction of memory with new keyword mem_reductionTwo main changes were implemented
- in the Davidson procedure, the eigenvectors Vm and Wm are saved on disk
- in the computation of W_J = HV_I, the off-diagonal contributions IJ and JI are computed separatelyTwo main changes were implemented
- in the Davidson procedure, the eigenvectors Vm and Wm are saved on disk
- in the computation of W_J = HV_I, the off-diagonal contributions IJ and JI are computed separatelyhttps://code.ill.fr/relaxse/relaxse-code/-/merge_requests/6Optimization of memory usage in Davidson's procedure2022-10-05T12:39:02+02:00Elisa ReboliniOptimization of memory usage in Davidson's procedurewhen the mem-reduction option is on then the eigenvectors are stored on disk and read for each iteration in order to save memorywhen the mem-reduction option is on then the eigenvectors are stored on disk and read for each iteration in order to save memoryElisa ReboliniElisa Rebolinihttps://code.ill.fr/relaxse/relaxse-code/-/merge_requests/5Implementation of the density matrix2022-05-05T10:55:18+02:00Elisa ReboliniImplementation of the density matrixElisa ReboliniElisa Rebolinihttps://code.ill.fr/relaxse/relaxse-code/-/merge_requests/3clean up depot APP2022-02-02T12:57:58+01:00Elisa Reboliniclean up depot APPhttps://code.ill.fr/relaxse/relaxse-code/-/merge_requests/2User manual for relaxse.x and prop.x2021-06-18T15:01:39+02:00Elisa ReboliniUser manual for relaxse.x and prop.xElisa ReboliniElisa Rebolinihttps://code.ill.fr/relaxse/relaxse-code/-/merge_requests/1Initial commit to the LGPL repository2021-06-10T16:42:22+02:00Elisa ReboliniInitial commit to the LGPL repositoryInitial commit of the RelaxSE code to the public repoInitial commit of the RelaxSE code to the public repoElisa ReboliniElisa Rebolini