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quantum_package/ocaml
History
Anthony Scemama 61e65babd3
Fix for #227 (#228) 
* Fixes #223

* Upgrade to OCaml 4.06 and Core 0.10

* Fixes #223 (#226) (#61)

* Fixed qp_edit
2018-01-22 02:45:17 +01:00
..
_tags
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
.merlin
Changed ao_coef to ao_coef_normalized_ordered
2015-04-25 01:10:02 +02:00
Address.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
Atom.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Atom.mli
Auto-generation of libint required files
2016-03-22 13:28:03 +01:00
Basis.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
Basis.mli
Wf analyzis
2016-12-19 13:27:16 +01:00
Bit.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Bit.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Bitlist.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Bitlist.mli
Only 10k determinants max in qp_edit
2016-02-22 23:33:30 +01:00
Charge.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Charge.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
create_git_sha1.sh
Updated Git.ml
2017-09-01 14:34:53 +02:00
Determinant.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
Determinant.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
element_create_db.ml
Fixes #211
2017-12-19 09:59:46 +01:00
Element.ml
Fixes #211
2017-12-19 09:59:46 +01:00
Element.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Excitation.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Excitation.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Gamess.ml
Fixed CASSD
2017-05-31 01:12:06 +02:00
GaussianPrimitive.ml
Format in pseudo
2017-12-01 13:27:34 +01:00
Generic_input_of_rst.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Gto.ml
Correct end of line in basis file
2017-12-29 16:06:35 +01:00
Gto.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Id.ml
Removed core from queuing_system
2016-10-13 12:32:22 +02:00
Id.mli
Removed core from queuing_system
2016-10-13 12:32:22 +02:00
Input_ao_basis.ml
Fixed OCaml
2017-09-13 20:44:12 +02:00
Input_bi_integrals.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Input_bitmasks.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Input_determinants_by_hand.ml
State-average weights and Zsh fix
2017-12-21 22:59:27 +01:00
Input_electrons.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Input_mo_basis.ml
Added qp_find_pi_space.ml
2017-09-19 18:59:32 +02:00
Input_nuclei_by_hand.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Input.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Io_ext.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Long_basis.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
Long_basis.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Makefile
Fixed last merge (#217)
2017-12-19 13:48:21 +01:00
Message_lexer.mll
Control in put/get
2017-11-29 13:53:24 +01:00
Message.ml
Control in put/get
2017-11-29 13:53:24 +01:00
MO_class.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
MO_class.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
MO_label.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
MO_label.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Molecule.ml
Fixed AOs to MOs
2017-09-11 23:48:52 +02:00
Molecule.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Multiplicity.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Multiplicity.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Point3d.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Point3d.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Primitive.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Progress_bar.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
Pseudo.ml
Format in pseudo
2017-12-01 13:27:34 +01:00
qp_basis_clean.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
qp_create_ezfio_from_xyz.ml
Fix for #227 (#228)
2018-01-22 02:45:17 +01:00
qp_create_guess.ml
Fix for #227 (#228)
2018-01-22 02:45:17 +01:00
qp_find_pi_space.ml
Fix for #227 (#228)
2018-01-22 02:45:17 +01:00
qp_overlap_of_wf.ml
Overlap of multiple states
2017-11-30 18:01:27 +01:00
qp_print_basis.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
qp_print.ml
Fix for #227 (#228)
2018-01-22 02:45:17 +01:00
qp_run.ml
Fix for #227 (#228)
2018-01-22 02:45:17 +01:00
qp_set_mo_class.ml
Fix for #227 (#228)
2018-01-22 02:45:17 +01:00
Qpackage.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
qptypes_generator.ml
capitalize_ascii
2017-12-18 14:07:17 +01:00
Qputils.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
Queuing_system.ml
Queuing_system.ml pops from the back and adds to the front
2016-10-17 17:40:51 +02:00
Queuing_system.mli
Queuing_system.ml pops from the back and adds to the front
2016-10-17 17:40:51 +02:00
Range.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
Range.mli
Strating to remove Core
2017-08-18 19:43:52 +02:00
README_qp_edit.rst
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
README.rst
Typo
2017-07-11 07:18:59 +02:00
String_ext.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
Symmetry.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
Symmetry.mli
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
TaskServer.ml
Fix for #227 (#228)
2018-01-22 02:45:17 +01:00
TaskServer.mli
Parallelism OK with 50 nodes
2017-11-29 19:10:27 +01:00
test_atom.ml
Added qp_print.ml
2014-10-07 19:33:11 +02:00
test_basis.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
test_bitlist.ml
A lot of cleaning. Removed CIS_dressed.
2015-01-15 14:00:00 +01:00
test_determinants.ml
Determinants check the nb of alpha and beta electrons
2014-11-04 00:10:17 +01:00
test_elements.ml
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
test_excitation.ml
Changing qp_set_mo_class.ml. Not finished yet
2014-09-16 18:58:42 +02:00
test_gto.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
test_message.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
test_mo_label.ml
pretty printing of MOs
2014-10-29 16:56:16 +01:00
test_molecule.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
test_point3d.ml
Added qp_print.ml
2014-10-07 19:33:11 +02:00
test_pseudo.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
test_queuing_system.ml
Modified for ocaml 4.04
2017-08-18 18:28:33 +02:00
test_symmetry.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
test_task_server.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
test_task_server.py
Distributed PT2
2016-02-19 00:20:28 +01:00
To_md5.ml
Strating to remove Core
2017-08-18 19:43:52 +02:00
Units.ml
Added qp_print.ml
2014-10-07 19:33:11 +02:00
Units.mli
Cleaning
2014-10-27 01:14:18 +01:00
Zmatrix.ml
Minor changes
2018-01-05 15:31:08 +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>`_.