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qp2/ocaml
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Anthony Scemama f0ad63966a
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Fixes for numerical orbitals in qp_import
2023-05-30 22:08:40 +02:00
..
tests Initial commit 2019-01-25 11:39:31 +01:00
_tags Removed Cryptokit 2023-02-24 18:05:45 +01:00
.merlin Added qp_tunnel 2019-06-15 00:43:09 +02:00
Address.ml Initial commit 2019-01-25 11:39:31 +01:00
Angmom.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Angmom.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
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
Basis.mli Initial commit 2019-01-25 11:39:31 +01:00
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
Charge.ml Removing Core 2019-03-13 14:08:02 +01:00
Charge.mli Initial commit 2019-01-25 11:39:31 +01:00
Command_line.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Command_line.mli OCaml code modernization 2023-02-07 16:11:25 +01:00
create_git_sha1.sh Removing Core 2019-03-13 14:08:02 +01:00
Determinant.ml Merge Master (#69) 2019-10-21 16:45:00 +02:00
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
Element.ml Updated atomic data 2019-05-28 11:42:36 +02:00
Element.mli Updated atomic data 2019-05-28 11:42:36 +02:00
Excitation.ml Removing Core 2019-03-13 14:08:02 +01:00
Excitation.mli Initial commit 2019-01-25 11:39:31 +01:00
Gamess.ml Removed core 2019-03-13 15:49:57 +01:00
GaussianPrimitive.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Generic_input_of_rst.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Gto.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Gto.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Id.ml Initial commit 2019-01-25 11:39:31 +01:00
Id.mli Initial commit 2019-01-25 11:39:31 +01:00
Input_ao_basis.ml Fixes for numerical orbitals in qp_import 2023-05-30 22:08:40 +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
Input_determinants_by_hand.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Input_electrons.ml Removed core 2019-03-13 15:49:57 +01:00
Input_mo_basis.ml Fixes for numerical orbitals in qp_import 2023-05-30 22:08:40 +02:00
Input_nuclei_by_hand.ml Fix warning in OCaml 2023-02-08 13:12:29 +01:00
Input.ml Removed core 2019-03-13 15:49:57 +01:00
Io_ext.ml Initial commit 2019-01-25 11:39:31 +01:00
Long_basis.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Long_basis.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Makefile Removed Cryptokit 2023-02-24 18:05:45 +01:00
Message_lexer.mll Initial commit 2019-01-25 11:39:31 +01:00
Message.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
MO_class.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
MO_class.mli Initial commit 2019-01-25 11:39:31 +01:00
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 OCaml code modernization 2023-02-07 16:11:25 +01:00
Molecule.mli Initial commit 2019-01-25 11:39:31 +01:00
Multiplicity.ml Removing Core 2019-03-13 14:08:02 +01:00
Multiplicity.mli Initial commit 2019-01-25 11:39:31 +01:00
myocamlbuild.ml Develop (#15) 2019-03-07 16:29:06 +01:00
Point3d.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Point3d.mli Initial commit 2019-01-25 11:39:31 +01:00
Primitive.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Progress_bar.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Pseudo.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
qp_create_ezfio.ml allow no basis set 2023-05-10 15:05:18 +02:00
qp_print_basis.ml We always give max 10k dets in qp_edit. Read-only if more 2019-08-22 19:43:34 +02:00
qp_run.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
qp_set_mo_class.ml removed warnings in ocaml 2019-11-19 18:17:50 +01:00
qp_tunnel.ml OCaml code modernization 2023-02-06 16:32:23 +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
Qputils.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Queuing_system.ml Removed core 2019-03-13 15:49:57 +01:00
Queuing_system.mli Initial commit 2019-01-25 11:39:31 +01:00
Range.ml Initial commit 2019-01-25 11:39:31 +01:00
Range.mli Initial commit 2019-01-25 11:39:31 +01:00
README_qp_edit.rst Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
String_ext.ml Removed core 2019-03-13 15:49:57 +01:00
TaskServer.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
TaskServer.mli Develop (#15) 2019-03-07 16:29:06 +01:00
To_md5.ml Removed Cryptokit 2023-02-24 18:05:45 +01:00
Units.ml Fixed Schwartz and added banned-excitations 2020-09-25 15:14:56 +02:00
Units.mli Initial commit 2019-01-25 11:39:31 +01:00
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>`_.