LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-05 05:33:56 +01:00
Code Issues Releases Wiki Activity
c928d26ffe
quantum_package/ocaml
History
Anthony Scemama ea70831a90 Fixed assert
2017-05-18 14:36:06 +02:00
..
_tags Added Zmatrix module 2016-09-08 22:40:58 +02:00
.merlin Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Address.ml Parallelized psi_energy 2017-05-17 21:23:03 +02:00
Atom.ml Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Atom.mli Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Basis.ml Wf analyzis 2016-12-19 13:27:16 +01:00
Basis.mli Wf analyzis 2016-12-19 13:27:16 +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 Only 10k determinants max in qp_edit 2016-02-22 23:33:30 +01:00
Bitlist.mli Only 10k determinants max in qp_edit 2016-02-22 23:33:30 +01:00
Charge.ml Fixed minor bugs 2017-05-02 16:43:55 +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 Merge some changes 2017-04-20 18:38:31 +02:00
Determinant.ml Only 10k determinants max in qp_edit 2016-02-22 23:33:30 +01:00
Determinant.mli Accelerated qp_edit with large multi-determinant wave functions 2016-02-19 22:16:17 +01:00
Element.ml Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00
Element.mli Added Zmatrix module 2016-09-08 22:40:58 +02:00
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 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Gto.mli Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
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 Auto-generation of libint required files 2016-03-22 13:28:03 +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 -state option to qp_edit 2017-04-12 14:46:12 +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_by_hand.ml Add Read / Write for Nuclear Repulsion (usefull for PBC) 2017-05-08 16:27:29 +00:00
Input.ml Add Read / Write for Nuclear Repulsion (usefull for PBC) 2017-05-08 16:27:29 +00:00
Long_basis.ml Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
Long_basis.mli Improved AO basis printing 2014-10-26 12:46:17 +01:00
Makefile Added OcamlLex parser for messages 2017-02-27 19:24:19 +01:00
Message_lexer.mll Introduced Abort Keyword 2017-05-10 00:04:34 +02:00
Message.ml Introduced Abort Keyword 2017-05-10 00:04:34 +02:00
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 Added Zmatrix module 2016-09-08 22:40:58 +02:00
Molecule.mli Added Zmatrix module 2016-09-08 22:40:58 +02:00
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
Progress_bar.ml Fixed minor bugs 2017-05-02 16:43:55 +02:00
Pseudo.ml Fixed Pseudo and dummy atoms 2016-11-29 16:43:36 +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 Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g' 2017-04-04 17:36:04 +02:00
qp_create_guess.ml Randomized multiplet guess 2016-12-07 20:51:58 +01:00
qp_overlap_of_wf.ml Put fast davidson in mrcc 2016-09-27 10:10:39 +02:00
qp_print_basis.ml Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
qp_print.ml Exists -> exist 2015-12-01 23:16:04 +01:00
qp_run.ml Introduced qp_run -slave 2016-10-12 11:26:21 +02:00
qp_set_ddci.ml Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
qp_set_mo_class.ml Print mask 2016-04-16 21:18:38 +02:00
Qpackage.ml Introduced qp_run -slave 2016-10-12 11:26:21 +02:00
qptypes_generator.ml Accelerated distributed Davidson 2017-03-01 01:19:17 +01:00
Qputils.ml Corrected bug when writing pseudo to EZFIO 2016-02-03 00:37:03 +01:00
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 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 Fixed density matrix 2017-04-07 18:01:57 +02:00
Symmetry.mli Cleaning 2014-10-27 01:14:18 +01:00
TaskServer.ml Fixed assert 2017-05-18 14:36:06 +02:00
TaskServer.mli Travis bug 2017-05-03 21:15:54 +02:00
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 Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +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_pseudo.ml Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
test_queuing_system.ml Created task server in ocaml 2015-12-03 23:51:10 +01:00
test_symmetry.ml Implemented Spherical AOs 2016-01-27 00:19:08 +01:00
test_task_server.ml Task Server 2015-12-07 22:05:41 +01:00
test_task_server.py Distributed PT2 2016-02-19 00:20:28 +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
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>`_.