LCPQ/quantum_package
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759 Commits 6 Branches 5 Tags 93 MiB
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12 Commits

Author SHA1 Message Date
Anthony Scemama
5c957cf1f2 Merged eginer-master 2015-03-19 21:14:52 +01:00
Anthony Scemama
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
Anthony Scemama
e3fff202b8 Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00
Anthony Scemama
0fb8c3b7ae xyz to ezfio works 2014-09-18 17:01:43 +02:00
Anthony Scemama
f3fc0fdb8a Natural orbitals implemented 2014-06-20 18:35:26 +02:00
Anthony Scemama
3beea8d230 Added mo_occ and mo_density_matrix providers 2014-06-12 16:37:22 +02:00
Anthony Scemama
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +02:00
Anthony Scemama
0764aa259d Added Mono Integrals. Works in openMP 2014-04-16 22:16:32 +02:00
Anthony Scemama
fa9984c495 Documented MOs 2014-04-10 22:17:26 +02:00
Anthony Scemama
a89f032e15 Added MOs and bitmasks 2014-04-03 01:59:48 +02:00