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Anthony Scemama 76b10b9bf2 WIP
2021-01-12 14:23:33 +01:00
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tests Initial commit 2019-01-25 11:39:31 +01:00
_tags Merge Master (#69) 2019-10-21 16:45:00 +02:00
.merlin Added qp_tunnel 2019-06-15 00:43:09 +02:00
Address.ml Initial commit 2019-01-25 11:39:31 +01:00
Atom.ml Removing Core 2019-03-13 14:08:02 +01:00
Atom.mli Initial commit 2019-01-25 11:39:31 +01:00
Basis.ml Initial commit 2019-01-25 11:39:31 +01:00
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Bit.ml Removing Core 2019-03-13 14:08:02 +01:00
Bit.mli Initial commit 2019-01-25 11:39:31 +01:00
Bitlist.ml Merge Master (#69) 2019-10-21 16:45:00 +02:00
Bitlist.mli Merge Master (#69) 2019-10-21 16:45:00 +02:00
c_bindings.c Develop (#15) 2019-03-07 16:29:06 +01:00
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Determinant.mli Merge Master (#69) 2019-10-21 16:45:00 +02:00
element_create_db.ml Removed unused variable 2019-05-27 12:08:31 +02:00
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Generic_input_of_rst.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Gto.ml Fixed tests 2020-02-05 11:48:44 +01:00
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Id.ml Initial commit 2019-01-25 11:39:31 +01:00
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Input_ao_basis.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Input_bitmasks.ml removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
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Input.ml Removed core 2019-03-13 15:49:57 +01:00
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Makefile WIP 2021-01-12 14:23:33 +01:00
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MO_class.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
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MO_label.ml added MCSCF type (for PETER) 2019-04-11 17:04:49 +02:00
MO_label.mli updated MO_label.mli 2019-04-17 17:32:07 +02:00
Molecule.ml Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-05-29 00:11:16 +02:00
Molecule.mli Initial commit 2019-01-25 11:39:31 +01:00
Multiplicity.ml Removing Core 2019-03-13 14:08:02 +01:00
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myocamlbuild.ml Develop (#15) 2019-03-07 16:29:06 +01:00
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qp_create_ezfio.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
qp_print_basis.ml Merge Master (#69) 2019-10-21 16:45:00 +02:00
qp_run.ml Removed Core from qp_run 2019-03-13 14:44:21 +01:00
qp_set_mo_class.ml Documentation in configure 2020-02-04 19:04:36 +01:00
qp_tunnel.ml Documentation in configure 2020-02-04 19:04:36 +01:00
Qpackage.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
qptypes_generator.ml Minor changes 2020-12-15 23:46:19 +01:00
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README_qp_edit.rst Initial commit 2019-01-25 11:39:31 +01:00
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TaskServer.mli Develop (#15) 2019-03-07 16:29:06 +01:00
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Units.ml Fixed Schwartz and added banned-excitations 2020-09-25 15:14:56 +02:00
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Zmatrix.ml Initial commit 2019-01-25 11:39:31 +01:00

README.rst 

===============
OCaml scripts
===============

This directory contains all the scripts that control the input/output
with the user.

All executables start with `qp_` and all tests start with `test_`. Modules
file names start with a capital letter.

Info on how to extend the `qp_edit` tool is given in
`README_qp_edit.rst <https://github.com/LCPQ/quantum_package/blob/master/ocaml/README_qp_edit.rst>`_.