|
|
92ac2d2eea
|
Reset Huckel guess
|
2020-12-08 23:18:47 +01:00 |
|
|
|
2bcd83fb07
|
Merge branch 'dev' into csf
|
2020-12-08 22:34:01 +01:00 |
|
|
|
e767d52725
|
Avoid possible divisions by zero
|
2020-12-08 22:33:52 +01:00 |
|
|
|
b89f53f40b
|
Remove possible division by zero
|
2020-12-08 22:05:23 +01:00 |
|
|
|
b4b626042b
|
Merge branch 'dev' into csf
|
2020-12-08 20:37:35 +01:00 |
|
|
|
008d1b9e8f
|
Improved huckel guess
|
2020-12-08 20:37:20 +01:00 |
|
|
|
3713ca46ad
|
Global Replacement of 'occupation pattern' with 'configuration'
|
2020-12-08 18:44:53 +01:00 |
|
vijay
|
05cdfa4f44
|
Removed LaTeX blocks since they do not help #143
|
2020-12-08 10:10:04 +01:00 |
|
vijay
|
dbba20d499
|
Added pdf since org-mode does not render latex #143
|
2020-12-08 10:08:51 +01:00 |
|
vijay
|
c55d3d9ab9
|
Added begin and end LaTeX blocks #143
|
2020-12-08 10:01:20 +01:00 |
|
vijay
|
621444fd8c
|
Working on a CFG based Configuration Interaction algorithm WIP#143
|
2020-12-08 09:54:14 +01:00 |
|
|
|
21d42dc7d7
|
Update documentation
|
2020-12-06 22:58:30 +01:00 |
|
|
|
f120fb8177
|
Irpf90 and EZIO as submodules
|
2020-12-06 21:27:28 +01:00 |
|
|
|
4775d92012
|
Removed eatmydata
|
2020-12-06 20:25:22 +01:00 |
|
|
|
bae22bd940
|
Update irpf90
|
2020-12-06 17:03:10 +01:00 |
|
|
|
b14f9af26e
|
Added the GMP tar.gz to reduce pressure on GMP server.
|
2020-12-06 16:12:59 +01:00 |
|
|
|
bd162a119c
|
Better documentation
|
2020-12-06 15:58:48 +01:00 |
|
|
|
c35212d111
|
EZFIO
|
2020-12-06 15:19:26 +01:00 |
|
|
|
835c1eb3ae
|
IRPF90 version
|
2020-12-05 17:03:57 +01:00 |
|
|
|
faa66ecb35
|
IRPF90 version
|
2020-12-05 17:03:04 +01:00 |
|
|
|
dd384764f0
|
Fixed configure -i all
|
2020-12-05 16:30:26 +01:00 |
|
|
|
46cc5048dc
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2020-12-05 16:29:41 +01:00 |
|
|
|
951428837b
|
Update IRPF90 version
|
2020-12-05 16:29:36 +01:00 |
|
|
|
5f5b31ccf6
|
Add TODO
|
2020-12-04 14:31:05 +01:00 |
|
|
|
1673b20d1f
|
Error message
|
2020-12-04 11:03:51 +01:00 |
|
|
|
406d40ac8f
|
TaskServer
|
2020-12-04 10:50:46 +01:00 |
|
|
|
a9284c394b
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2020-12-04 10:50:11 +01:00 |
|
|
|
ab9cef136a
|
Removed etc/ninja
|
2020-12-04 10:49:39 +01:00 |
|
vijay gopal chilkuri
|
4dfcbd16d5
|
Added venv to gitignore.
|
2020-11-29 08:42:02 +01:00 |
|
|
|
0c7edfe330
|
Revert guess in davidson
|
2020-11-22 16:46:16 +01:00 |
|
|
|
dabd9ee96f
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2020-11-20 09:31:25 +01:00 |
|
|
|
da5768f5fe
|
Fixed tests
|
2020-11-11 19:13:04 +01:00 |
|
|
|
18e0818e9d
|
Fixed tests
|
2020-11-11 16:54:41 +01:00 |
|
|
|
7c100a1a2d
|
Symmetry
|
2020-11-11 15:51:19 +01:00 |
|
|
|
1b6abd2601
|
clean eigenvectors in CI lapack diag
|
2020-11-11 12:24:32 +01:00 |
|
|
|
95be88c7e7
|
Nice zeros in multi-state CI coefs
|
2020-11-11 12:18:27 +01:00 |
|
|
|
6b2020d40d
|
Orthogonalize MOs
|
2020-11-11 10:26:36 +01:00 |
|
|
|
69dfa85277
|
Moved parameter of EZFIO
|
2020-11-11 01:55:57 +01:00 |
|
|
|
50bc1b0d3c
|
Set zeros in CIS wave functions
|
2020-11-11 01:27:33 +01:00 |
|
|
|
6c930b70f5
|
Added restoration of symmetry
|
2020-11-11 01:12:52 +01:00 |
|
Emmanuel Giner
|
aa0c44959c
|
removed stupid dependency in basis_set_correction
|
2020-11-09 18:30:10 +01:00 |
|
Emmanuel Giner
|
25b99f1799
|
Merge pull request #140 from QuantumPackage/dev
Dev
|
2020-11-08 18:29:38 +01:00 |
|
Emmanuel Giner
|
2a6581b5fa
|
merged alors
|
2020-11-08 18:27:57 +01:00 |
|
Emmanuel Giner
|
6652da23f5
|
removed symmetry bug in a-b-2-RDM : warning it has no impacts on any quantity as long as all the elements of the two-rdm were used
|
2020-11-08 18:26:54 +01:00 |
|
Emmanuel Giner
|
bdbb082079
|
fixed a little bun in src/utils/one_e_integration.irp.f
|
2020-11-08 17:53:37 +01:00 |
|
|
|
96f26a3516
|
Fixed threshold_from_pt2
|
2020-11-08 17:11:27 +01:00 |
|
|
|
750c227e23
|
Introduced pt2_min_parallel_tasks
|
2020-11-08 16:52:39 +01:00 |
|
|
|
9f49da3936
|
Fixed rPT2 broken in prev commit
|
2020-11-08 16:15:32 +01:00 |
|
|
|
b0f85476fe
|
Merge branch 'dev' into features_pt2
|
2020-11-07 14:35:10 +01:00 |
|
Emmanuel Giner
|
bd8fcdb030
|
removed stupid bug in utils/one_e_integration.irp.f
|
2020-11-02 17:24:35 +01:00 |
|
