|
|
6b2496d0ed
|
Lots of cleaning in scripts and Makefiles
|
2015-03-26 00:33:45 +01:00 |
|
|
|
5c957cf1f2
|
Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
|
|
|
d6e172ca4a
|
Repaired SCF
|
2015-01-11 16:01:46 +01:00 |
|
Manu
|
7f6e33b9be
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/AOs/aos.irp.f
src/Dets/determinants.irp.f
src/NEEDED_MODULES
|
2015-01-07 18:05:09 +01:00 |
|
Manu
|
077816dfff
|
Minor changes
|
2015-01-07 17:59:31 +01:00 |
|
Manu
|
0242bf9303
|
Molden interface
|
2015-01-07 16:52:58 +01:00 |
|
|
|
85cf60bc97
|
Do an H_core guess in Hartree-Fock is MOs don't exist
|
2015-01-04 22:29:19 +01:00 |
|
|
|
e3fff202b8
|
Added MD5 key in AOs for check in MOs
|
2014-12-26 00:17:34 +01:00 |
|
Manu
|
5a49f18d65
|
Minor modifs
|
2014-11-12 14:26:57 +01:00 |
|
|
|
0a8ebcfbd3
|
Test fock orb
|
2014-10-04 09:28:35 +02:00 |
|
|
|
0fb8c3b7ae
|
xyz to ezfio works
|
2014-09-18 17:01:43 +02:00 |
|
|
|
ff86d51c5f
|
Hartree-Fock works well
|
2014-06-25 14:58:58 +02:00 |
|
|
|
f3fc0fdb8a
|
Natural orbitals implemented
|
2014-06-20 18:35:26 +02:00 |
|
|
|
62a5e15126
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/HF_density_matrix_ao.irp.f
src/Hartree_Fock/mo_SCF_iterations.irp.f
src/MOs/cholesky_mo.irp.f
|
2014-06-19 22:42:49 +02:00 |
|
|
|
89a7e3a644
|
DIIS on the way...
|
2014-06-19 17:58:45 +02:00 |
|
|
|
42d8b4c404
|
Improved Hartree-Fock
|
2014-06-12 22:08:53 +02:00 |
|
|
|
3beea8d230
|
Added mo_occ and mo_density_matrix providers
|
2014-06-12 16:37:22 +02:00 |
|
|
|
ba3caadcc2
|
Added Cholesky MO routine
|
2014-06-12 16:20:07 +02:00 |
|
|
|
33e8f41268
|
Save wavefunction
|
2014-06-07 22:07:50 +02:00 |
|
|
|
13ee3531ee
|
Acceleration of filter_connected and Davidson
|
2014-05-16 09:42:28 +02:00 |
|
|
|
3e7c65d858
|
Updated documentation
|
2014-05-14 00:01:31 +02:00 |
|
|
|
b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
|
|
|
0764aa259d
|
Added Mono Integrals. Works in openMP
|
2014-04-16 22:16:32 +02:00 |
|
|
|
bc5340a751
|
Added tests for Nuclei
|
2014-04-10 22:41:04 +02:00 |
|
|
|
65cef0f6e6
|
Documented MOs
|
2014-04-10 22:27:05 +02:00 |
|
|
|
fa9984c495
|
Documented MOs
|
2014-04-10 22:17:26 +02:00 |
|
|
|
f0cba523df
|
Auto insert HTTP links to other modules in the README.rst file.
|
2014-04-04 00:47:13 +02:00 |
|
|
|
166df2ba8d
|
Auto-update README.rst
|
2014-04-04 00:41:43 +02:00 |
|
|
|
01aae7bf4d
|
Added README.rst in all directories
|
2014-04-03 16:23:27 +02:00 |
|
|
|
20ed8c923a
|
Simplified Makefiles
|
2014-04-03 11:28:54 +02:00 |
|
|
|
f9f3fac7ff
|
Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
|
2014-04-03 11:19:41 +02:00 |
|
|
|
a89f032e15
|
Added MOs and bitmasks
|
2014-04-03 01:59:48 +02:00 |
|
