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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
QuantumPackage/ocaml
Anthony Scemama c65ecce327
Develop manus (#14)
* modified printing for rpt2

* Comment

* Fixed plugins

* Scripting for functionals

* Documentation

* Develop (#10)

* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* some modifs

* modified gfortran_debug.cfg

* fixed automatization of functionals

* modified e_xc_general.irp.f

* minor modifs in ref_bitmask.irp.f

* modifying functionals

* rs_ks_scf and ks_scf compiles with the automatic handling of functionals

* removed prints

* fixed configure

* fixed the new functionals

* Merge toto

* modified automatic functionals
2019-03-07 14:05:50 +01:00
..
tests Initial commit 2019-01-25 11:39:31 +01:00
_tags Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
.gitignore Develop manus (#14) 2019-03-07 14:05:50 +01:00
.merlin Initial commit 2019-01-25 11:39:31 +01:00
Address.ml Initial commit 2019-01-25 11:39:31 +01:00
Atom.ml Initial commit 2019-01-25 11:39:31 +01:00
Atom.mli Initial commit 2019-01-25 11:39:31 +01:00
Basis.ml Initial commit 2019-01-25 11:39:31 +01:00
Basis.mli Initial commit 2019-01-25 11:39:31 +01:00
Bit.ml Initial commit 2019-01-25 11:39:31 +01:00
Bit.mli Initial commit 2019-01-25 11:39:31 +01:00
Bitlist.ml Initial commit 2019-01-25 11:39:31 +01:00
Bitlist.mli Initial commit 2019-01-25 11:39:31 +01:00
c_bindings.c Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
Charge.ml Initial commit 2019-01-25 11:39:31 +01:00
Charge.mli Initial commit 2019-01-25 11:39:31 +01:00
Command_line.ml Initial commit 2019-01-25 11:39:31 +01:00
Command_line.mli Initial commit 2019-01-25 11:39:31 +01:00
create_git_sha1.sh Initial commit 2019-01-25 11:39:31 +01:00
Determinant.ml Initial commit 2019-01-25 11:39:31 +01:00
Determinant.mli Initial commit 2019-01-25 11:39:31 +01:00
element_create_db.ml Initial commit 2019-01-25 11:39:31 +01:00
Element.ml Initial commit 2019-01-25 11:39:31 +01:00
Element.mli Initial commit 2019-01-25 11:39:31 +01:00
Excitation.ml Initial commit 2019-01-25 11:39:31 +01:00
Excitation.mli Initial commit 2019-01-25 11:39:31 +01:00
Gamess.ml Initial commit 2019-01-25 11:39:31 +01:00
GaussianPrimitive.ml Initial commit 2019-01-25 11:39:31 +01:00
Generic_input_of_rst.ml Initial commit 2019-01-25 11:39:31 +01:00
Gto.ml Initial commit 2019-01-25 11:39:31 +01:00
Gto.mli Initial commit 2019-01-25 11:39:31 +01:00
Id.ml Initial commit 2019-01-25 11:39:31 +01:00
Id.mli Initial commit 2019-01-25 11:39:31 +01:00
Input_ao_basis.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_bi_integrals.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_bitmasks.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_determinants_by_hand.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_electrons.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_mo_basis.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_nuclei_by_hand.ml Initial commit 2019-01-25 11:39:31 +01:00
Input.ml Initial commit 2019-01-25 11:39:31 +01:00
Io_ext.ml Initial commit 2019-01-25 11:39:31 +01:00
Long_basis.ml Initial commit 2019-01-25 11:39:31 +01:00
Long_basis.mli Initial commit 2019-01-25 11:39:31 +01:00
Makefile Initial commit 2019-01-25 11:39:31 +01:00
Message_lexer.mll Initial commit 2019-01-25 11:39:31 +01:00
Message.ml Initial commit 2019-01-25 11:39:31 +01:00
MO_class.ml Initial commit 2019-01-25 11:39:31 +01:00
MO_class.mli Initial commit 2019-01-25 11:39:31 +01:00
MO_label.ml Initial commit 2019-01-25 11:39:31 +01:00
MO_label.mli Initial commit 2019-01-25 11:39:31 +01:00
Molecule.ml Initial commit 2019-01-25 11:39:31 +01:00
Molecule.mli Initial commit 2019-01-25 11:39:31 +01:00
Multiplicity.ml Initial commit 2019-01-25 11:39:31 +01:00
Multiplicity.mli Initial commit 2019-01-25 11:39:31 +01:00
myocamlbuild.ml Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
Point3d.ml Initial commit 2019-01-25 11:39:31 +01:00
Point3d.mli Initial commit 2019-01-25 11:39:31 +01:00
Primitive.mli Initial commit 2019-01-25 11:39:31 +01:00
Progress_bar.ml Initial commit 2019-01-25 11:39:31 +01:00
Pseudo.ml Initial commit 2019-01-25 11:39:31 +01:00
qp_create_ezfio.ml Initial commit 2019-01-25 11:39:31 +01:00
qp_print_basis.ml Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
qp_run.ml Initial commit 2019-01-25 11:39:31 +01:00
qp_set_mo_class.ml Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
Qpackage.ml Initial commit 2019-01-25 11:39:31 +01:00
qptypes_generator.ml Initial commit 2019-01-25 11:39:31 +01:00
Qputils.ml Initial commit 2019-01-25 11:39:31 +01:00
Queuing_system.ml Initial commit 2019-01-25 11:39:31 +01:00
Queuing_system.mli Initial commit 2019-01-25 11:39:31 +01:00
Range.ml Initial commit 2019-01-25 11:39:31 +01:00
Range.mli Initial commit 2019-01-25 11:39:31 +01:00
README_qp_edit.rst Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
String_ext.ml Initial commit 2019-01-25 11:39:31 +01:00
Symmetry.ml Initial commit 2019-01-25 11:39:31 +01:00
Symmetry.mli Initial commit 2019-01-25 11:39:31 +01:00
TaskServer.ml Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
TaskServer.mli Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
To_md5.ml Initial commit 2019-01-25 11:39:31 +01:00
Units.ml Initial commit 2019-01-25 11:39:31 +01:00
Units.mli Initial commit 2019-01-25 11:39:31 +01:00
Zmatrix.ml Initial commit 2019-01-25 11:39:31 +01:00

===============
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>`_.