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quantum_package/ocaml
History
Anthony Scemama 2dcb4eba0d Fixed Pseudo and dummy atoms
2016-11-29 16:43:36 +01:00
..
_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
Removed debug
2016-07-15 15:31:16 +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
Corrected libint bug
2016-04-06 21:23:26 +02:00
Basis.mli
Auto-generation of libint required files
2016-03-22 13:28:03 +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
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
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
Moved n_states_diag
2016-09-25 23:28:25 +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
Auto-generation of libint required files
2016-03-22 13:28:03 +01:00
Input.ml
Merge pull request #10 from TApplencourt/master
2015-04-21 18:00:32 +02:00
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
automatic make -C ocaml
2016-09-23 09:38:20 +02:00
Message.ml
Almost working
2016-08-01 17:34:36 +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
Introduced QR in Davidson
2016-10-18 19:29:50 +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
Added Zmatrix module
2016-09-08 22:40:58 +02:00
qp_create_guess.ml
Added qp_create_guess
2016-10-06 00:36:05 +02:00
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
Moved n_states_diag
2016-09-25 23:28:25 +02:00
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
Implemented Spherical AOs
2016-01-27 00:19:08 +01:00
Symmetry.mli
Cleaning
2014-10-27 01:14:18 +01:00
TaskServer.ml
Removed all ipc between Fortran and OCaml
2016-10-18 23:45:44 +02:00
TaskServer.mli
Introduced qp_run -slave
2016-10-12 11:26:21 +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>`_.