..
tests
python -> python3
2023-08-21 14:54:41 +02:00
_tags
Removed Cryptokit
2023-02-24 18:05:45 +01:00
.merlin
Added qp_tunnel
2019-06-15 00:43:09 +02:00
Address.ml
Initial commit
2019-01-25 11:39:31 +01:00
Angmom.ml
Changed dummy into ghost
2024-02-28 18:15:25 +01:00
Angmom.mli
Changed Symmetry into Angmom in OCaml
2021-05-21 16:42:48 +02:00
Atom.ml
Fix dos files in qp_create
2024-04-22 13:45:51 +02:00
Atom.mli
Initial commit
2019-01-25 11:39:31 +01:00
Basis.ml
Changed dummy into ghost
2024-02-28 18:15:25 +01:00
Basis.mli
Initial commit
2019-01-25 11:39:31 +01:00
Bit.ml
Removing Core
2019-03-13 14:08:02 +01:00
Bit.mli
Initial commit
2019-01-25 11:39:31 +01:00
Bitlist.ml
Merge Master ( #69 )
2019-10-21 16:45:00 +02:00
Bitlist.mli
Merge Master ( #69 )
2019-10-21 16:45:00 +02:00
c_bindings.c
Develop ( #15 )
2019-03-07 16:29:06 +01:00
Charge.ml
Removing Core
2019-03-13 14:08:02 +01:00
Charge.mli
Initial commit
2019-01-25 11:39:31 +01:00
Command_line.ml
OCaml code modernization
2023-02-07 16:11:25 +01:00
Command_line.mli
OCaml code modernization
2023-02-07 16:11:25 +01:00
create_git_sha1.sh
Removing Core
2019-03-13 14:08:02 +01:00
Determinant.ml
Merge Master ( #69 )
2019-10-21 16:45:00 +02:00
Determinant.mli
Merge Master ( #69 )
2019-10-21 16:45:00 +02:00
element_create_db.ml
Removed unused variable
2019-05-27 12:08:31 +02:00
Element.ml
Changed dummy into ghost
2024-02-28 18:15:25 +01:00
Element.mli
Updated atomic data
2019-05-28 11:42:36 +02:00
Excitation.ml
Removing Core
2019-03-13 14:08:02 +01:00
Excitation.mli
Initial commit
2019-01-25 11:39:31 +01:00
Gamess.ml
Removed core
2019-03-13 15:49:57 +01:00
GaussianPrimitive.ml
Changed Symmetry into Angmom in OCaml
2021-05-21 16:42:48 +02:00
Generic_input_of_rst.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
Gto.ml
Changed Symmetry into Angmom in OCaml
2021-05-21 16:42:48 +02:00
Gto.mli
Changed Symmetry into Angmom in OCaml
2021-05-21 16:42:48 +02:00
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
Fixes for numerical orbitals in qp_import
2023-05-30 22:08:40 +02:00
Input_bitmasks.ml
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
Input_determinants_by_hand.ml
Fix modifying determinants before mo_label exists
2023-11-27 14:25:05 +01:00
Input_electrons.ml
Removed core
2019-03-13 15:49:57 +01:00
Input_mo_basis.ml
Fixes for numerical orbitals in qp_import
2023-05-30 22:08:40 +02:00
Input_nuclei_by_hand.ml
Fix warning in OCaml
2023-02-08 13:12:29 +01:00
Input.ml
Removed core
2019-03-13 15:49:57 +01:00
Io_ext.ml
Initial commit
2019-01-25 11:39:31 +01:00
Long_basis.ml
Changed Symmetry into Angmom in OCaml
2021-05-21 16:42:48 +02:00
Long_basis.mli
Changed Symmetry into Angmom in OCaml
2021-05-21 16:42:48 +02:00
Makefile
Removed Cryptokit
2023-02-24 18:05:45 +01:00
Message_lexer.mll
Initial commit
2019-01-25 11:39:31 +01:00
Message.ml
OCaml code modernization
2023-02-07 16:11:25 +01:00
MO_class.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
MO_class.mli
Initial commit
2019-01-25 11:39:31 +01:00
MO_label.ml
added MCSCF type (for PETER)
2019-04-11 17:04:49 +02:00
MO_label.mli
updated MO_label.mli
2019-04-17 17:32:07 +02:00
Molecule.ml
Fix dos files in qp_create
2024-04-22 13:45:51 +02:00
Molecule.mli
Initial commit
2019-01-25 11:39:31 +01:00
Multiplicity.ml
Removing Core
2019-03-13 14:08:02 +01:00
Multiplicity.mli
Initial commit
2019-01-25 11:39:31 +01:00
myocamlbuild.ml
Develop ( #15 )
2019-03-07 16:29:06 +01:00
Point3d.ml
Fix dos files in qp_create
2024-04-22 13:45:51 +02:00
Point3d.mli
Initial commit
2019-01-25 11:39:31 +01:00
Primitive.mli
Changed Symmetry into Angmom in OCaml
2021-05-21 16:42:48 +02:00
Progress_bar.ml
OCaml code modernization
2023-02-07 16:11:25 +01:00
Pseudo.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
qp_create_ezfio.ml
Changed dummy into ghost
2024-02-28 18:15:25 +01:00
qp_print_basis.ml
Merge Master ( #69 )
2019-10-21 16:45:00 +02:00
qp_run.ml
Choose a port number based on PID
2023-06-11 12:01:33 +02:00
qp_set_mo_class.ml
Documentation in configure
2020-02-04 19:04:36 +01:00
qp_tunnel.ml
OCaml code modernization
2023-02-07 16:11:25 +01:00
Qpackage.ml
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
qptypes_generator.ml
cas_ful -> cas_full
2023-11-11 16:13:23 +01:00
Qputils.ml
OCaml code modernization
2023-02-07 16:11:25 +01:00
Queuing_system.ml
Removed core
2019-03-13 15:49:57 +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
Removed core
2019-03-13 15:49:57 +01:00
TaskServer.ml
OCaml code modernization
2023-02-07 16:11:25 +01:00
TaskServer.mli
Develop ( #15 )
2019-03-07 16:29:06 +01:00
To_md5.ml
Removed Cryptokit
2023-02-24 18:05:45 +01:00
Units.ml
Fixed Schwartz and added banned-excitations
2020-09-25 15:14:56 +02:00
Units.mli
Initial commit
2019-01-25 11:39:31 +01:00
Zmatrix.ml
Better error message
2024-01-17 11:45:24 +01:00
