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Basis
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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CI
|
Fixed parser
|
2020-02-06 11:10:18 +01:00 |
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data
|
Forgot file
|
2020-01-21 17:14:13 +01:00 |
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MOBasis
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Removed Schwarz screening in f12
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2020-02-06 19:36:57 +01:00 |
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Notebooks
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Improved GAMESS/US parser
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2020-02-05 12:15:47 +01:00 |
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Nuclei
|
Introduced phantom types for Bohr/Angstrom
|
2019-06-18 14:29:57 +02:00 |
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Parallel_mpi
|
MPI improved and 3-electron F12 optimized
|
2020-02-05 17:41:57 +01:00 |
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Parallel_serial
|
Fixed serial code
|
2020-01-28 17:57:29 +01:00 |
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Perturbation
|
Fixed open shells CAS
|
2019-03-23 15:54:46 +01:00 |
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SCF
|
Fixed DIIS
|
2019-12-05 15:10:14 +01:00 |
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test_files
|
Added tests for AOBasis
|
2018-07-05 00:39:44 +02:00 |
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Utils
|
Added ScreenedERI
|
2020-02-17 19:45:53 +01:00 |
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_tags
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Makefile OK for notebooks
|
2019-11-30 10:41:07 +01:00 |
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.gitignore
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Choosing MPI or not at configuration
|
2019-01-15 15:17:34 +01:00 |
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.merlin
|
Notebook
|
2019-12-03 18:52:03 +01:00 |
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.ocamlinit
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Makefile OK for notebooks
|
2019-11-30 10:41:07 +01:00 |
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configure
|
Makefile OK for notebooks
|
2019-11-30 10:41:07 +01:00 |
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INSTALL.md
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Image
|
2020-01-21 17:13:44 +01:00 |
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LICENSE
|
Add LICENSE
|
2018-07-04 18:28:17 +00:00 |
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Makefile.include
|
Revert changes + make clean
|
2020-01-20 09:42:16 +01:00 |
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META
|
Opam package
|
2018-03-28 01:50:19 +02:00 |
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myocamlbuild.ml
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Erf
|
2018-02-01 22:19:23 +01:00 |
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README.md
|
Image
|
2020-01-21 17:13:44 +01:00 |
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run_cas.ml
|
Improved FCI and CAS
|
2020-02-27 01:02:00 +01:00 |
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run_cis.ml
|
S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
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run_fci_f12.ml
|
Use Patched version of ocamlmpi
|
2020-02-04 11:46:24 +01:00 |
|
run_fci.ml
|
Improved FCI and CAS
|
2020-02-27 01:02:00 +01:00 |
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run_hartree_fock.ml
|
MPI improved and 3-electron F12 optimized
|
2020-02-05 17:41:57 +01:00 |
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run_integrals.ml
|
Updated run_integrals
|
2020-01-17 10:51:11 +01:00 |
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run_mp2.ml
|
Adapt for Notebooks
|
2019-12-02 14:58:48 +01:00 |
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run_parallel.ml
|
Prepared inter-node
|
2019-03-29 23:39:47 +01:00 |
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run_tests.ml
|
Working on pivoted Cholesky
|
2019-04-12 18:48:23 +02:00 |
|
Simulation.ml
|
Removed duplicated code
|
2019-10-24 11:25:49 +02:00 |
|
Simulation.mli
|
Removed duplicated code
|
2019-10-24 11:25:49 +02:00 |
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style.css
|
Documentation and printing
|
2018-03-16 00:23:47 +01:00 |
