bpradines
|
1935cc845e
|
removed nan in density_for_dft when no beta electrons
|
2021-03-30 14:58:21 +02:00 |
|
|
|
d79724b7e7
|
Optimized phasemask
|
2021-03-26 01:04:23 +01:00 |
|
|
|
d217a6b9f1
|
Optimized get_all_spin_singles
|
2021-03-26 00:26:31 +01:00 |
|
|
|
610304c37a
|
Accelerate HF
|
2021-03-22 09:25:36 +01:00 |
|
|
|
1d148f84bb
|
erf -> derf
|
2021-03-21 21:06:41 +01:00 |
|
|
|
2465b1b91d
|
Comment to optimize DIIS
|
2021-03-21 10:26:03 +01:00 |
|
|
|
55bd87f590
|
Merge pull request #150 from mveril/fix-ubuntu-20.10
Others fixes for #148
|
2021-03-18 14:50:22 +01:00 |
|
Emmanuel Giner
|
c1669181b2
|
minor changes
|
2021-03-15 17:40:37 +01:00 |
|
|
|
533413277d
|
Simplified 2_RDM
|
2021-03-14 01:14:34 +01:00 |
|
|
|
8144e529f5
|
Other fixes for Ubuntu 20.10
|
2021-03-12 15:34:58 +01:00 |
|
|
|
a10e2e80c5
|
Merge pull request #149 from QuantumPackage/bugfix
Fixes #148
|
2021-03-12 12:57:17 +01:00 |
|
|
|
10f743da3d
|
Merge branch 'master' into bugfix
|
2021-03-12 12:25:44 +01:00 |
|
|
|
4c55e1ddbe
|
Fixes #148
|
2021-03-12 11:42:54 +01:00 |
|
|
|
2a26476613
|
Change in weights
|
2021-03-12 11:42:15 +01:00 |
|
|
|
9f26e53351
|
Fixes #148
|
2021-03-12 11:41:58 +01:00 |
|
|
|
d55acad33f
|
libcap without gperf
|
2021-03-03 14:22:37 +01:00 |
|
|
|
ee9f4516b3
|
Fixing zmq bug
|
2021-03-02 14:27:22 +01:00 |
|
|
|
8c4e5a3b15
|
HF
|
2021-03-01 13:15:21 +01:00 |
|
|
|
c604b34a0b
|
Renormalized selection for CSF
|
2021-02-26 18:43:38 +01:00 |
|
|
|
1691c74539
|
Fixed distributed davidson
|
2021-02-26 16:28:39 +01:00 |
|
|
|
3c9944225c
|
Removed useless function
|
2021-02-26 14:51:10 +01:00 |
|
bpradines
|
3e551e1537
|
added dipole moments in determinants
|
2021-02-26 10:48:26 +01:00 |
|
bpradines
|
d6d8b0586c
|
added basis_correction/print_su_pbe_ot.irp.f
|
2021-02-26 10:18:42 +01:00 |
|
|
|
4272bb73ae
|
Fixed segfaults
|
2021-02-23 01:29:56 +01:00 |
|
|
|
4a044b02de
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-22 16:31:26 +01:00 |
|
|
|
871edfeae7
|
update_wf_of_psi_bilinear_matrix
|
2021-02-22 16:31:19 +01:00 |
|
|
|
801af11f1a
|
Factor 2 in RDM
|
2021-02-22 13:14:31 +01:00 |
|
|
|
2036cb8ed4
|
Add 2-RDM defined on all MOs
|
2021-02-22 12:12:30 +01:00 |
|
|
|
dc670378f8
|
Merge branch 'dev' into csf
|
2021-02-17 23:40:21 +01:00 |
|
|
|
6d4ed55229
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-17 23:40:02 +01:00 |
|
|
|
0704eb3091
|
Merge branch 'dev' into csf
|
2021-02-17 23:39:22 +01:00 |
|
|
|
2e463d634e
|
Fix segfaults in zmq
|
2021-02-17 23:38:21 +01:00 |
|
|
|
832424aafa
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-02-17 18:06:21 +01:00 |
|
|
|
f051750fd3
|
Minor changes
|
2021-02-17 18:05:49 +01:00 |
|
|
|
f381225425
|
Fixes for intel compiler
|
2021-02-17 15:58:16 +01:00 |
|
|
|
6c7b162ec5
|
Fix calculation of mem requirements
|
2021-02-17 15:49:58 +01:00 |
|
|
|
875494d534
|
print N_CSF
|
2021-02-17 15:39:57 +01:00 |
|
|
|
07bfa1cf70
|
Removed orthonormalization in Davidson
|
2021-02-17 15:35:10 +01:00 |
|
|
|
b87e87b740
|
First CSF davidson working
|
2021-02-17 14:59:25 +01:00 |
|
|
|
554579492b
|
Added davidson without S2
|
2021-02-17 00:46:58 +01:00 |
|
|
|
9cce1a98e7
|
bump ocaml version
|
2021-02-15 13:37:33 +01:00 |
|
|
|
7560e2762d
|
Fix bug with dominant_cfg
|
2021-02-13 16:20:03 +01:00 |
|
|
|
7fba897278
|
Modernize openmp
|
2021-02-13 16:19:48 +01:00 |
|
|
|
13fa8d19b6
|
Improved weights in selection
|
2021-02-13 16:19:36 +01:00 |
|
v1j4y
|
7aa191523d
|
Working on changing phase convention. #143
|
2021-02-12 16:56:08 +01:00 |
|
|
|
112473e242
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-11 18:48:05 +01:00 |
|
|
|
fb07e986c9
|
Improving weights
|
2021-02-11 01:03:24 +01:00 |
|
v1j4y
|
13154e765b
|
Working on fixing bugs. #143.
|
2021-02-10 23:12:04 +01:00 |
|
v1j4y
|
6940f77618
|
Working on getting singly excited CFGs. #143.
|
2021-02-09 12:34:34 +01:00 |
|
|
|
5f8ed8bb9d
|
Merge branch 'dev' into csf
|
2021-02-09 12:16:28 +01:00 |
|
