|
Basis
|
Added missing ERI_lr.ml file
|
2020-03-27 18:23:56 +01:00 |
|
CI
|
map optimizations
|
2020-03-26 17:43:11 +01:00 |
|
data
|
Forgot file
|
2020-01-21 17:14:13 +01:00 |
|
MOBasis
|
map optimizations
|
2020-03-26 17:43:11 +01:00 |
|
Notebooks
|
Fixed overflow in Boys
|
2020-03-27 18:01:44 +01:00 |
|
Nuclei
|
Introduced phantom types for Bohr/Angstrom
|
2019-06-18 14:29:57 +02:00 |
|
Parallel_mpi
|
MPI improved and 3-electron F12 optimized
|
2020-02-05 17:41:57 +01:00 |
|
Parallel_serial
|
Fixed serial code
|
2020-01-28 17:57:29 +01:00 |
|
Perturbation
|
Fixed open shells CAS
|
2019-03-23 15:54:46 +01:00 |
|
SCF
|
Preparing tests for Erf integrals
|
2020-03-26 16:24:41 +01:00 |
|
test_files
|
Fixed tests
|
2020-03-27 15:54:03 +01:00 |
|
Utils
|
Fixed overflow in Boys
|
2020-03-27 18:01:44 +01:00 |
|
_tags
|
Makefile OK for notebooks
|
2019-11-30 10:41:07 +01:00 |
|
.gitignore
|
Choosing MPI or not at configuration
|
2019-01-15 15:17:34 +01:00 |
|
.merlin
|
Notebook
|
2019-12-03 18:52:03 +01:00 |
|
.ocamlinit
|
Makefile OK for notebooks
|
2019-11-30 10:41:07 +01:00 |
|
configure
|
Makefile OK for notebooks
|
2019-11-30 10:41:07 +01:00 |
|
INSTALL.md
|
Preparing tests for Erf integrals
|
2020-03-26 16:24:41 +01:00 |
|
LICENSE
|
Add LICENSE
|
2018-07-04 18:28:17 +00:00 |
|
Makefile.include
|
Revert changes + make clean
|
2020-01-20 09:42:16 +01:00 |
|
META
|
Opam package
|
2018-03-28 01:50:19 +02:00 |
|
myocamlbuild.ml
|
Erf
|
2018-02-01 22:19:23 +01:00 |
|
README.md
|
Image
|
2020-01-21 17:13:44 +01:00 |
|
run_cas.ml
|
Adapt for Notebooks
|
2019-12-02 14:58:48 +01:00 |
|
run_cis.ml
|
S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
|
run_fci_f12.ml
|
Use Patched version of ocamlmpi
|
2020-02-04 11:46:24 +01:00 |
|
run_fci.ml
|
Improved FCI program
|
2020-02-20 23:27:45 +01:00 |
|
run_hartree_fock.ml
|
MPI improved and 3-electron F12 optimized
|
2020-02-05 17:41:57 +01:00 |
|
run_integrals.ml
|
Preparing tests for Erf integrals
|
2020-03-26 16:24:41 +01:00 |
|
run_mp2.ml
|
Adapt for Notebooks
|
2019-12-02 14:58:48 +01:00 |
|
run_parallel.ml
|
Prepared inter-node
|
2019-03-29 23:39:47 +01:00 |
|
run_tests.ml
|
Erf integrals correct, but mu needs to be checked
|
2020-03-26 19:49:29 +01:00 |
|
Simulation.ml
|
Erf integrals correct, but mu needs to be checked
|
2020-03-26 19:49:29 +01:00 |
|
Simulation.mli
|
Preparing tests for Erf integrals
|
2020-03-26 16:24:41 +01:00 |
|
style.css
|
Documentation and printing
|
2018-03-16 00:23:47 +01:00 |
