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alexvakimov

Revised the math for the Moments, changed the corresponding codes, ad…

Oct 27, 2024

47fc158 · Oct 27, 2024

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Name		Name	Last commit message	Last commit date
parent directory ..
basis		basis	Started adding stuff from ErgoSCF into Libra in a modular way. So far…	May 12, 2017
.gitignore		.gitignore	Added gitignore file in the tests directory	Oct 4, 2024
generate_tests.py		generate_tests.py	Added generator of the test cases (compare Libra and PyQuante) and th…	Oct 31, 2017
reference_integrals.txt		reference_integrals.txt	Added reference data needed for overlap and kinetic integral unittests	Oct 31, 2017
test_bond_interactions.py		test_bond_interactions.py	Started re-write of the classical MM Hamiltonian - for ease of period…	Nov 6, 2017
test_ceigen.py		test_ceigen.py	A major modification: the underlying MATRIX and CMATRIX classes are n…	May 9, 2017
test_data.py		test_data.py	A major modification: the underlying MATRIX and CMATRIX classes are n…	May 9, 2017
test_dyn_decoherence_time.py		test_dyn_decoherence_time.py	Add a limiting case and some comments	Oct 23, 2024
test_dyn_hop_proposal.py		test_dyn_hop_proposal.py	Added more tests	Oct 2, 2024
test_ewald.py		test_ewald.py	Revised the Ewald electrostatic sum. The Python version is added and …	Nov 7, 2017
test_ewald_vdw.py		test_ewald_vdw.py	Added the Ewald-based summation of the dispersion interactions ( attr…	Nov 10, 2017
test_ft.py		test_ft.py	Added example script and unittest script for validation of Fourier Tr…	Sep 21, 2018
test_int_consistency.py		test_int_consistency.py	Revised the math for the Moments, changed the corresponding codes, ad…	Oct 27, 2024
test_ints.py		test_ints.py	Fixed the Python syntax in one of the test files	Oct 4, 2024
test_ivr.py		test_ivr.py	Translating the SC-IVR code by the Ananth group - re-coded the IVR sa…	Jan 3, 2018
test_libint.py		test_libint.py	Added a simple test suite for the libint wrappers	Oct 25, 2024
test_make_active_space.py		test_make_active_space.py	Simplified the unit test	Nov 29, 2021
test_matrix.py		test_matrix.py	A major modification: the underlying MATRIX and CMATRIX classes are n…	May 9, 2017
test_matrix2.py		test_matrix2.py	A major modification: the underlying MATRIX and CMATRIX classes are n…	May 9, 2017
test_matrix3.py		test_matrix3.py	A major modification: the underlying MATRIX and CMATRIX classes are n…	May 9, 2017
test_matrix_inv.py		test_matrix_inv.py	Added some testing for the function that computes the square root of …	Oct 15, 2024
test_nbra_mapping.py		test_nbra_mapping.py	Added a MO-based version for computing the NACs between SDs in the NB…	Oct 20, 2021
test_new_ham.py		test_new_ham.py	Finally, organized and systematized various functions related to the …	Dec 19, 2017
test_permute.py		test_permute.py	Added chat-gpt-generated Hungarian algorithm - this version now passe…	Oct 5, 2024
test_pickling.py		test_pickling.py	Examples of the testing the pickling support	Oct 7, 2021
test_random.py		test_random.py	A major modification: the underlying MATRIX and CMATRIX classes are n…	May 9, 2017
test_reordering.py		test_reordering.py	Added chat-gpt-generated Hungarian algorithm - this version now passe…	Oct 5, 2024
test_special_functions.py		test_special_functions.py	Exposed the merge_sort function to Python	Aug 5, 2017
test_step2_many_body.py		test_step2_many_body.py	adding the tests to the step2_many_body module	Oct 24, 2024
test_symmetry.py		test_symmetry.py	A major modification: the underlying MATRIX and CMATRIX classes are n…	May 9, 2017
test_timer.py		test_timer.py	Started adding stuff from ErgoSCF into Libra in a modular way. So far…	May 12, 2017
test_vdw_interactions.py		test_vdw_interactions.py	Started re-write of the classical MM Hamiltonian - for ease of period…	Nov 6, 2017
test_vector.py		test_vector.py	A major modification: the underlying MATRIX and CMATRIX classes are n…	May 9, 2017
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