Anthony Scemama scemama
1 Followers · 1 Following
Repositories
3
 Projects Packages Public Activity Starred Repositories
scemama synced commits to casscf at LCPQ/qp2 from mirror 2019-07-02 16:09:21 +02:00
e69b2d6b25 Cleaning in bitmasks
e42a4d8fc5 Minor changes
cfaa8be875 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
d9b9190c06 Merge branch 'dev' into casscf
4f7eefccfd Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Compare 6 commits »
scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-07-02 16:09:21 +02:00
c6e59030de all states 2rdm work
7df2c2a20c trying to do stuffs in multi state rdms
39da8cad5b renamed two-rdm for explicit separation between all states and state average
18ef6ab116 adding all states routines properly
3abbef9364 Merge remote-tracking branch 'origin/casscf' into dev-lct
Compare 35 commits »
scemama synced commits to dev at LCPQ/qp2 from mirror 2019-07-01 15:59:22 +02:00
4f7eefccfd Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2794b889d5 Fixed travis
Compare 2 commits »
scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-07-01 15:59:22 +02:00
81e9590f86 added some missing files
scemama synced commits to casscf at LCPQ/qp2 from mirror 2019-06-29 23:49:10 +02:00
3c9728be99 comments
57eabff675 added documentation for the two-rdm
Compare 2 commits »
scemama synced commits to casscf at LCPQ/qp2 from mirror 2019-06-28 23:39:10 +02:00
78fe995f55 getting there with active orbitals
de7e1f7095 added test for energy
c90c49b56c beginning to do it directly in physicist
e9724fa8c7 beginning to work on general routine for 2rdm
Compare 4 commits »
scemama synced commits to casscf at LCPQ/qp2 from mirror 2019-06-28 07:29:10 +02:00
4445ac6c60 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
d742bdd655 Cleaning
a4d2e39978 Minor fix
ae3a4929b6 Using fast 2RDM s
82bbf95fea Fixed small bugs
Compare 7 commits »
scemama synced commits to casscf at LCPQ/qp2 from mirror 2019-06-27 23:19:10 +02:00
9bb66d5b3a added the RDMS
scemama synced commits to casscf at LCPQ/qp2 from mirror 2019-06-26 07:09:10 +02:00
2ef517488c Optimized 1rdm
a128c20afa CASSCF works
5902f3231e Cleaned neworbs
Compare 3 commits »
scemama synced commits to casscf at LCPQ/qp2 from mirror 2019-06-25 22:59:10 +02:00
6531181316 More cleaning
26be853c18 Cleaning
Compare 2 commits »
scemama synced new reference casscf to LCPQ/qp2 from mirror 2019-06-24 22:39:10 +02:00
scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-06-21 14:29:10 +02:00
03003690ed Documentation
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-06-18 11:58:10 +02:00
ce2f6f4a67 Accelerated
scemama synced commits to dev at LCPQ/qp2 from mirror 2019-06-18 05:48:03 +02:00
e6eb789ab3 Dev lcpq (#49)
scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-06-17 21:38:03 +02:00
72f920e111 Update do_single_excitation
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2019-06-17 19:38:13 +02:00
2906771a3d Obsolete variance plugin
604b88e2da Compute the H elements for QMC
5978792a58 Add rpt2 matching
Compare 3 commits »
scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-06-17 13:28:03 +02:00
9717223a4d Fixed beta_rs
5cb411d364 Add energy components
Compare 2 commits »
scemama synced commits to dev-lct at LCPQ/qp2 from mirror 2019-06-17 13:28:03 +02:00
a035f42c76 modified scan
5d4a51d287 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
7bb0f7d963 working on scan
Compare 3 commits »
scemama synced commits to dev at LCPQ/qp2 from mirror 2019-06-15 04:49:04 +02:00
b28273ce8d Merge branch 'dev-lct' of github.com:QuantumPackage/qp2 into dev-lct
f877b41ef5 added kinetic density
35f7f7b773 added scan functional
191d8ff0af Added qp_tunnel
7cb3321152 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Compare 9 commits »
scemama synced commits to dev-lcpq at LCPQ/qp2 from mirror 2019-06-15 04:49:04 +02:00
b28273ce8d Merge branch 'dev-lct' of github.com:QuantumPackage/qp2 into dev-lct
f877b41ef5 added kinetic density
35f7f7b773 added scan functional
191d8ff0af Added qp_tunnel
7cb3321152 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Compare 30 commits »