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Basis
|
Added multipole integrals in run_integrals
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2020-09-25 16:17:43 +02:00 |
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CI
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Merlin
|
2020-05-05 00:29:00 +02:00 |
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MOBasis
|
Removed Schwartz screening
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2020-09-25 16:00:20 +02:00 |
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Notebooks
|
Added tikz files
|
2020-07-01 09:29:09 +02:00 |
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Nuclei
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Merlin
|
2020-05-05 00:29:00 +02:00 |
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Parallel_mpi
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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
|
Merlin
|
2020-05-05 00:29:00 +02:00 |
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SCF
|
Removed Schwartz screening
|
2020-09-25 16:00:20 +02:00 |
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Utils
|
Merlin
|
2020-05-05 00:29:00 +02:00 |
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data
|
Forgot file
|
2020-01-21 17:14:13 +01:00 |
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test_files
|
Fixed tests
|
2020-03-27 15:54:03 +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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.gitlab-ci.yml
|
Add .gitlab-ci.yml
|
2021-01-01 16:19:08 +00:00 |
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.merlin
|
Merlin
|
2020-05-05 00:29:00 +02:00 |
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.ocamlinit
|
Makefile OK for notebooks
|
2019-11-30 10:41:07 +01:00 |
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INSTALL.md
|
Fix?
|
2020-04-14 15:53:07 +02:00 |
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LICENSE
|
Add LICENSE
|
2018-07-04 18:28:17 +00:00 |
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META
|
Opam package
|
2018-03-28 01:50:19 +02:00 |
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Makefile.include
|
Revert changes + make clean
|
2020-01-20 09:42:16 +01:00 |
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README.md
|
Image
|
2020-01-21 17:13:44 +01:00 |
|
Simulation.ml
|
mu_erf propagated from input
|
2020-05-08 01:12:31 +02:00 |
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Simulation.mli
|
mu_erf propagated from input
|
2020-05-08 01:12:31 +02:00 |
|
_tags
|
Makefile OK for notebooks
|
2019-11-30 10:41:07 +01:00 |
|
configure
|
Makefile OK for notebooks
|
2019-11-30 10:41:07 +01:00 |
|
myocamlbuild.ml
|
Erf
|
2018-02-01 22:19:23 +01:00 |
|
run_Localisation.ml
|
Simplified Localization
|
2020-07-12 02:38:46 +02:00 |
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run_cas.ml
|
Improved EN
|
2020-03-27 18:20:56 +01:00 |
|
run_cis.ml
|
S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
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run_fci.ml
|
Improved FCI and CAS
|
2020-02-27 01:02:00 +01:00 |
|
run_fci_f12.ml
|
F12 with modifiable parameters
|
2020-05-08 01:16:55 +02:00 |
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run_hartree_fock.ml
|
Huckel is the default in run_hartree_fock
|
2020-05-20 23:51:05 +02:00 |
|
run_integrals.ml
|
Added multipole integrals in run_integrals
|
2020-09-25 16:17:43 +02:00 |
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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_test_f12.ml
|
f12 test file
|
2020-06-29 11:48:40 +02:00 |
|
run_tests.ml
|
Renamed mu_erf into range_separation
|
2020-05-08 00:33:43 +02:00 |
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style.css
|
Documentation and printing
|
2018-03-16 00:23:47 +01:00 |
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