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Basis
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Added missing ERI_lr.ml file
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2020-03-27 18:23:56 +01:00 |
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CI
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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MOBasis
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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Notebooks
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Envoi Nico
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2020-03-30 18:06:21 +02:00 |
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Nuclei
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Introduced phantom types for Bohr/Angstrom
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2019-06-18 14:29:57 +02:00 |
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Parallel_mpi
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MPI improved and 3-electron F12 optimized
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2020-02-05 17:41:57 +01:00 |
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Parallel_serial
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Fixed serial code
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2020-01-28 17:57:29 +01:00 |
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Perturbation
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Fixed open shells CAS
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2019-03-23 15:54:46 +01:00 |
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SCF
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Preparing tests for Erf integrals
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2020-03-26 16:24:41 +01:00 |
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Utils
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Fixed overflow in Boys
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2020-03-27 18:01:44 +01:00 |
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data
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Forgot file
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2020-01-21 17:14:13 +01:00 |
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test_files
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Fixed tests
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2020-03-27 15:54:03 +01:00 |
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.gitignore
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Choosing MPI or not at configuration
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2019-01-15 15:17:34 +01:00 |
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.merlin
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Notebook
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2019-12-03 18:52:03 +01:00 |
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.ocamlinit
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Makefile OK for notebooks
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2019-11-30 10:41:07 +01:00 |
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INSTALL.md
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Fix?
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2020-04-14 15:53:07 +02:00 |
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LICENSE
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Add LICENSE
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2018-07-04 18:28:17 +00:00 |
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META
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Opam package
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2018-03-28 01:50:19 +02:00 |
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Makefile.include
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Revert changes + make clean
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2020-01-20 09:42:16 +01:00 |
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README.md
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Image
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2020-01-21 17:13:44 +01:00 |
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Simulation.ml
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Fix?
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2020-04-14 15:53:07 +02:00 |
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Simulation.mli
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Preparing tests for Erf integrals
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2020-03-26 16:24:41 +01:00 |
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_tags
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Makefile OK for notebooks
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2019-11-30 10:41:07 +01:00 |
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configure
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Makefile OK for notebooks
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2019-11-30 10:41:07 +01:00 |
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myocamlbuild.ml
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Erf
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2018-02-01 22:19:23 +01:00 |
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run_cas.ml
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Adapt for Notebooks
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2019-12-02 14:58:48 +01:00 |
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run_cis.ml
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S2 is programmed in CI
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2019-02-22 19:19:11 +01:00 |
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run_fci.ml
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Improved FCI program
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2020-02-20 23:27:45 +01:00 |
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run_fci_f12.ml
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Use Patched version of ocamlmpi
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2020-02-04 11:46:24 +01:00 |
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run_hartree_fock.ml
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MPI improved and 3-electron F12 optimized
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2020-02-05 17:41:57 +01:00 |
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run_integrals.ml
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Preparing tests for Erf integrals
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2020-03-26 16:24:41 +01:00 |
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run_mp2.ml
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Adapt for Notebooks
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2019-12-02 14:58:48 +01:00 |
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run_parallel.ml
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Prepared inter-node
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2019-03-29 23:39:47 +01:00 |
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run_tests.ml
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Erf integrals correct, but mu needs to be checked
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2020-03-26 19:49:29 +01:00 |
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style.css
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Documentation and printing
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2018-03-16 00:23:47 +01:00 |
Anthony Scemama
a1c29fd3f1
