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quantum_package/ocaml
History
Anthony Scemama 7ebc2ac896
Fixed last merge (#217) 
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI
2017-12-19 13:48:21 +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 Fixed last merge (#217) 2017-12-19 13:48:21 +01:00
Element.ml Fixed last merge (#217) 2017-12-19 13:48:21 +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 Strating to remove Core 2017-08-18 19:43:52 +02:00
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 Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
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 Bohr possible in xyz 2017-11-20 12:25:12 +01:00
qp_create_guess.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
qp_find_pi_space.ml README 2017-09-20 12:48:37 +02:00
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 Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
qp_run.ml Parallelism OK 2017-11-28 15:51:21 +01:00
qp_set_mo_class.ml Fixed CISD 2017-11-29 10:06:55 +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 Parallelism OK with 50 nodes 2017-11-29 19:10:27 +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 Bug in verification of Zmatrix corrected 2016-09-09 00:03:04 +02:00

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>`_.