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quantum_package/ocaml
History
Anthony Scemama 8a5585c4be Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 
Conflicts:
	ocaml/qp_create_ezfio_from_xyz.ml
	ocaml/qp_edit.ml
	tests/bats/qp.bats
2016-01-26 14:43:09 +01:00
..
_tags Created task server in ocaml 2015-12-03 23:51:10 +01:00
.gitignore Pseudo in OCaml 2016-01-25 15:44:15 +01:00
.merlin Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Address.ml Created task server in ocaml 2015-12-03 23:51:10 +01:00
Atom.ml Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Atom.mli Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Basis.ml source quantum_package.rc in travis 2016-01-14 17:03:55 +01:00
Basis.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Bit.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Bit.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Bitlist.ml Determinants are read from rst file 2014-11-03 15:37:02 +01:00
Bitlist.mli Determinants are read from rst file 2014-11-03 15:37:02 +01:00
Charge.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Charge.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
create_git_sha1.sh Corrected date in Git.ml 2015-12-08 14:40:23 +01:00
Determinant.ml Write electrons with qp_edit 2014-11-04 00:39:10 +01:00
Determinant.mli Determinants check the nb of alpha and beta electrons 2014-11-04 00:10:17 +01:00
Element.ml Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Element.mli Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Excitation.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Excitation.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Generic_input_of_rst.ml Now ocaml compiles again 2014-11-12 21:58:13 +01:00
Gto.ml Pseudo in OCaml 2016-01-25 15:44:15 +01:00
Gto.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Id.ml Created task server in ocaml 2015-12-03 23:51:10 +01:00
Input_ao_basis.ml save energy in ezfio 2015-01-06 19:12:17 +01:00
Input_bi_integrals.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input_bitmasks.ml Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
Input_determinants_by_hand.ml Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
Input_electrons.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input_mo_basis.ml Ocaml default on multiple files 2015-03-26 18:24:40 +01:00
Input_nuclei.ml Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Input.ml Merge pull request #10 from TApplencourt/master 2015-04-21 18:00:32 +02:00
Long_basis.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Long_basis.mli Improved AO basis printing 2014-10-26 12:46:17 +01:00
Makefile Pseudo in OCaml 2016-01-25 15:44:15 +01:00
Message.ml Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
MO_class.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
MO_class.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
MO_label.ml Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00
MO_label.mli Determinants are read from rst file 2014-11-03 15:37:02 +01:00
Molecule.ml Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Molecule.mli Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Multiplicity.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Multiplicity.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Point3d.ml Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Point3d.mli Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Primitive.ml Cleaning 2014-10-27 01:14:18 +01:00
Primitive.mli Cleaning 2014-10-27 01:14:18 +01:00
Pseudo.ml Pseudo in OCaml 2016-01-25 15:44:15 +01:00
qp_basis_clean.ml Added qp_basis_clean.ml 2014-12-11 00:54:19 +01:00
qp_create_ezfio_from_xyz.ml Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 2016-01-26 14:43:09 +01:00
qp_edit.ml Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 2016-01-26 14:43:09 +01:00
qp_print_basis.ml Some modif for the interface with qmcpack 2016-01-14 15:18:31 +01:00
qp_print.ml Exists -> exist 2015-12-01 23:16:04 +01:00
qp_run.ml Task Server 2015-12-07 22:05:41 +01:00
qp_set_ddci.ml Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
qp_set_mo_class.ml Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
Qpackage.ml Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
qptypes_generator.ml Pseudo in OCaml 2016-01-25 15:44:15 +01:00
Qputils.ml Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
Queuing_system.ml Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
Range.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Range.mli Cleaning 2014-10-27 01:14:18 +01:00
README_qp_edit.rst qp_edit fails better 2014-11-12 17:17:44 +01:00
README.rst Link in ocaml/README.rst 2014-11-12 11:27:03 +01:00
Symmetry.ml Cleaning 2014-10-27 01:14:18 +01:00
Symmetry.mli Cleaning 2014-10-27 01:14:18 +01:00
TaskServer.ml Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
test_atom.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
test_basis.ml Now ocaml compiles again 2014-11-12 21:58:13 +01:00
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 Improved AO basis printing 2014-10-26 12:46:17 +01:00
test_message.ml Created task server in ocaml 2015-12-03 23:51:10 +01:00
test_mo_label.ml pretty printing of MOs 2014-10-29 16:56:16 +01:00
test_molecule.ml Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
test_point3d.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
test_queuing_system.ml Created task server in ocaml 2015-12-03 23:51:10 +01:00
test_task_server.ml Task Server 2015-12-07 22:05:41 +01:00
test_task_server.py Task Server 2015-12-07 22:05:41 +01:00
To_md5.ml Forgot To_md5.ml in previous commits 2014-10-27 22:00:36 +01:00
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

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>`_.