Enable GHA #353
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Co-authored-by: marink2 <[email protected]>
* Improved speed of aab and abb 3-rdms * Improved the speed of 3-RDM further * Improve speed of 3-RDMs and introduce screening with very tight threshold * Make change in the pymodule to begin enable genci gradients * Introduce standard print level and shift numerical one up by one * Fix small problem * Implement occupation algorithm using recursive approach * Fix edge case * Set back FCI to default solver * Fix printing * Fix test case
* Fix issues with tests * Files for ignored tests * Add py files * Add reference output for sa-fci-2 test. * Remove file * Remove another useless file
* Use ForteData in pymodule * Small edit * Changes to data class * Replaced function in pymodule * Add basic modules * Add ObjectsFactoryFCIDUMP * Implement psi4 object factory * Implement passing of psi4 kwargs from the psi4 driver * Fix one more issue * Fix all test cases * Fixed all test cases * Fix pytests * Fix all but one pytest tests * Fixed bug in pytest with a hack * Ignore swp files
* Add active space solver and RDMs module * Change comment * Minimal implementation of HF module * Test converting modules to dataclasses * Store results of HF computation * Saving output * Make sure all tests pass * Fixed test cases and renaming * Fix issue with integrals not updating post MCSCF * Fix test cases * Found the last bug (scarry). * Add orbital class * Fix test case * Fix two failing cases
* Update orbital-helpers * orbital-helpers * Update casscf * mzhang: dmrg header guards changed * Update ci_rdm * Update integrals * Update external * Update attic. * helper header guards changed * add fci * mrdsrg-so pragma once * mrdsrg-spin-adapted * Update spin integrated * post_process * sci * v2rdm * / files * ci-no * Update sparse_ci * mrdsrg-helper * Fix error * fix closing endifs * fci_string_lists * Replace ifndef by pragma in ci_ex_states and gradient_tpdm * base_classes * pci header guards changed * Add missing header * Final changes --------- Co-authored-by: Shuhang Li <[email protected]> Co-authored-by: muhan-zhang <[email protected]> Co-authored-by: Meng Huang <[email protected]> Co-authored-by: Brian Zhao <[email protected]> Co-authored-by: Ilias Magoulas <[email protected]>
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