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Quantum chemistry written with OCaml
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2018-10-23 16:11:15 +02:00
Basis Better load balancing 2018-10-23 16:11:15 +02:00
CI Added sign in determinants 2018-07-20 19:02:56 +02:00
MOBasis Fixed 4-idx 2018-08-05 00:31:48 +02:00
Nuclei Added small_core function 2018-07-04 18:08:38 +02:00
Parallel Hartree-Fock is parallel 2018-10-23 13:39:06 +02:00
SCF Four-idx transformation 2018-07-20 16:10:20 +02:00
test_files Added tests for AOBasis 2018-07-05 00:39:44 +02:00
Utils Fixed 4-idx 2018-08-05 00:31:48 +02:00
_tags Initiated parallel 2018-10-16 00:27:58 +02:00
.gitignore Opam package 2018-03-28 01:50:19 +02:00
.merlin Added sign in determinants 2018-07-20 19:02:56 +02:00
.ocamlinit Removed gamess parser 2018-03-08 23:29:08 +01:00
configure Update configure 2018-10-17 10:15:02 +02:00
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Makefile.include Working on parallel 2018-10-16 19:09:00 +02:00
META Opam package 2018-03-28 01:50:19 +02:00
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README.rst Working on parallel 2018-10-16 19:09:00 +02:00
run_cis.ml Forgot file 2018-08-04 23:18:32 +02:00
run_hartree_fock.ml Hartree-Fock is parallel 2018-10-23 13:39:06 +02:00
run_integrals.ml Introduced AOBasis 2018-06-13 17:49:58 +02:00
run_parallel.ml Ordering is preserved 2018-10-22 19:10:38 +02:00
run_tests.ml Added sign in determinants 2018-07-20 19:02:56 +02:00
Simulation.ml Optimized parallel ERI 2018-10-23 14:37:02 +02:00
style.css Documentation and printing 2018-03-16 00:23:47 +01:00

Requirements
------------

* MPI : Message Passing Interface
* BLAS/LAPACK : Linear algebra
* LaCaml : LAPACK OCaml interface
* Zarith : Arbitrary-precision integers
* gmp : GNU Multiple Precision arithmetic library
* odoc-ltxhtml : https://github.com/akabe/odoc-ltxhtml
* Alcotest : Lightweight testing framework

Troubleshooting
---------------