.. |
_tags
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Prepare for documentation
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2014-10-27 01:23:04 +01:00 |
.gitignore
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Bitmasks OK
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2014-09-17 00:39:21 +02:00 |
Atom.ml
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Introduces Rst_string type
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2014-10-29 22:13:03 +01:00 |
Atom.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Basis.ml
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Working on qp_edit
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2014-10-29 00:12:45 +01:00 |
Basis.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Bit.ml
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Bit.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Bitlist.ml
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Less EZFIO I/O
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2014-10-30 16:26:31 +01:00 |
Bitlist.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Charge.ml
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Added s-expressions (sexplib)
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2014-10-25 21:24:21 +02:00 |
Charge.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Determinant.ml
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Printing determinants with Nint > 1
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2014-10-29 00:50:59 +01:00 |
Determinant.mli
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Working on qp_edit
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2014-10-29 00:12:45 +01:00 |
Element.ml
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Element.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Excitation.ml
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Excitation.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Gto.ml
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Cleaning
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2014-10-27 01:14:18 +01:00 |
Gto.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Input_ao_basis.ml
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Less EZFIO I/O
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2014-10-30 16:26:31 +01:00 |
Input_bi_integrals.ml
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Input.Bielec_integrals reads rst
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2014-10-31 19:23:44 +01:00 |
Input_bitmasks.ml
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Added s-expressions (sexplib)
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2014-10-25 21:24:21 +02:00 |
Input_cis.ml
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Introduces Rst_string type
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2014-10-29 22:13:03 +01:00 |
Input_cisd_sc2.ml
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Input_cisd_sc2 reads rst
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2014-10-31 19:26:27 +01:00 |
Input_determinants.ml
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Less EZFIO I/O
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2014-10-30 16:26:31 +01:00 |
Input_electrons.ml
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Input_electrons.ml reads rst
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2014-10-31 19:33:29 +01:00 |
Input_full_ci.ml
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Introduces Rst_string type
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2014-10-29 22:13:03 +01:00 |
Input_hartree_fock.ml
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Added read rst for Hartree-Fock.ml
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2014-10-31 22:19:39 +01:00 |
Input_mo_basis.ml
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Introduces Rst_string type
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2014-10-29 22:13:03 +01:00 |
Input_nuclei.ml
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Less EZFIO I/O
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2014-10-30 16:26:31 +01:00 |
Input.ml
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Added Input_nuclei.ml
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2014-10-24 00:42:07 +02:00 |
Long_basis.ml
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Long_basis.mli
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Improved AO basis printing
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2014-10-26 12:46:17 +01:00 |
Makefile
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If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
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2014-10-27 22:08:45 +01:00 |
MO_class.ml
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Added s-expressions (sexplib)
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2014-10-25 21:24:21 +02:00 |
MO_class.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
MO_label.ml
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pretty printing of MOs
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2014-10-29 16:56:16 +01:00 |
MO_label.mli
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pretty printing of MOs
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2014-10-29 16:56:16 +01:00 |
Molecule.ml
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Less EZFIO I/O
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2014-10-30 16:26:31 +01:00 |
Molecule.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Multiplicity.ml
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Added s-expressions (sexplib)
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2014-10-25 21:24:21 +02:00 |
Multiplicity.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Point3d.ml
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Printing of xyz in qp_edit
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2014-10-29 18:55:31 +01:00 |
Point3d.mli
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
Primitive.ml
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Cleaning
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2014-10-27 01:14:18 +01:00 |
Primitive.mli
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Cleaning
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2014-10-27 01:14:18 +01:00 |
qp_create_ezfio_from_xyz.ml
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Less EZFIO I/O
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2014-10-30 16:26:31 +01:00 |
qp_edit.ml
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Introduces Rst_string type
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2014-10-29 22:13:03 +01:00 |
qp_print.ml
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
qp_run.ml
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Added Input_electrons.ml
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2014-10-21 23:23:37 +02:00 |
qp_set_ddci.ml
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Removed active-virtual in qp_set_ddci
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2014-10-24 23:36:35 +02:00 |
qp_set_mo_class.ml
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Working on ocaml input
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2014-10-18 00:10:25 +02:00 |
Qpackage.ml
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Working on ocaml input
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2014-10-18 00:10:25 +02:00 |
qptypes_generator.ml
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Less EZFIO I/O
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2014-10-30 16:26:31 +01:00 |
Qputils.ml
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Improved AO basis printing
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2014-10-26 12:46:17 +01:00 |
Range.ml
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Added s-expressions (sexplib)
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2014-10-25 21:24:21 +02:00 |
Range.mli
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Cleaning
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2014-10-27 01:14:18 +01:00 |
README.rst
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Added molecule in ocaml
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2014-08-24 20:00:26 +02:00 |
Symmetry.ml
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Cleaning
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2014-10-27 01:14:18 +01:00 |
Symmetry.mli
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Cleaning
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2014-10-27 01:14:18 +01:00 |
test_atom.ml
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Added qp_print.ml
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2014-10-07 19:33:11 +02:00 |
test_basis.ml
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
test_determinants.ml
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pretty printing of MOs
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2014-10-29 16:56:16 +01:00 |
test_elements.ml
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
test_excitation.ml
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Changing qp_set_mo_class.ml. Not finished yet
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2014-09-16 18:58:42 +02:00 |
test_gto.ml
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Improved AO basis printing
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2014-10-26 12:46:17 +01:00 |
test_input.ml
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Added read rst for Hartree-Fock.ml
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2014-10-31 22:19:39 +01:00 |
test_mo_label.ml
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pretty printing of MOs
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2014-10-29 16:56:16 +01:00 |
test_molecule.ml
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
test_point3d.ml
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Added qp_print.ml
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2014-10-07 19:33:11 +02:00 |
To_md5.ml
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Forgot To_md5.ml in previous commits
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2014-10-27 22:00:36 +01:00 |
Units.ml
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Added qp_print.ml
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2014-10-07 19:33:11 +02:00 |
Units.mli
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Cleaning
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2014-10-27 01:14:18 +01:00 |