|
|
e2e500dad8
|
Merge pull request #134 from QuantumPackage/bugfix
Fixed NaN bug in DIIS
|
2020-09-02 18:48:45 +02:00 |
|
|
|
202d00ca3a
|
minor change
|
2020-09-02 17:09:19 +02:00 |
|
|
|
d65c2cba57
|
Fixed NaN bug in DIIS
|
2020-09-02 15:53:56 +02:00 |
|
|
|
81628a6ae0
|
Printing overlap
|
2020-09-02 10:47:29 +02:00 |
|
|
|
7b6c0e13eb
|
Changed normalization in PT2
|
2020-09-01 01:08:03 +02:00 |
|
|
|
13abddef2d
|
Orthogonalized PT2
|
2020-08-31 23:31:10 +02:00 |
|
|
|
02a2695827
|
Removed norm2
|
2020-08-31 22:39:40 +02:00 |
|
|
|
47e7e8869a
|
Initialize message in zmq_en_parallel
|
2020-08-31 15:28:30 +02:00 |
|
|
|
5cb15587a2
|
Fix bug in zmq_pull
|
2020-08-31 15:14:58 +02:00 |
|
|
|
6141ebd5b8
|
Merge branch 'dev' into features_pt2
|
2020-08-31 11:37:21 +02:00 |
|
|
|
614cf3b318
|
Fixed NaN bug in DIIS
|
2020-08-31 11:37:00 +02:00 |
|
|
|
e9f1d7576a
|
Removed error from type
|
2020-08-31 02:12:18 +02:00 |
|
|
|
93fc49000c
|
Fixed PT2
|
2020-08-31 00:28:33 +02:00 |
|
|
|
061e7100ca
|
Removed eI
|
2020-08-29 12:25:32 +02:00 |
|
|
|
622aee8bf5
|
Introduced overlap
|
2020-08-29 10:19:35 +02:00 |
|
|
|
32dd686f96
|
Introduced error bars in variance and norm
|
2020-08-29 00:22:48 +02:00 |
|
|
|
3ec31857f9
|
Try to fix travis NaN
|
2020-08-28 23:57:11 +02:00 |
|
|
|
cf2d78fced
|
Cleaned rPT2
|
2020-08-28 16:21:32 +02:00 |
|
|
|
7bde6f7451
|
Factorized pt2 data
|
2020-08-28 15:44:00 +02:00 |
|
|
|
e0f17d516b
|
Introduced pt2_type
|
2020-08-28 14:45:20 +02:00 |
|
|
|
4ac514dd63
|
Use ATLAS on travis
|
2020-08-26 10:58:28 +02:00 |
|
|
|
fce69d05f1
|
Basis sex -> Basis set
|
2020-08-26 10:19:40 +02:00 |
|
|
|
628564b9b0
|
Use ATLAS on travis
|
2020-08-26 10:11:52 +02:00 |
|
|
|
3edc33e05b
|
Merge pull request #127 from QuantumPackage/kg-patch-s2
rearrange s2 terms
|
2020-08-25 19:15:02 +02:00 |
|
|
|
209cea8152
|
Merge pull request #130 from QuantumPackage/dev
Keep travis cache on failure
|
2020-08-25 17:11:56 +02:00 |
|
|
|
15535e6fa4
|
Keep travis cache on failure
|
2020-08-25 11:17:30 +02:00 |
|
|
|
80b5784941
|
Merge pull request #129 from QuantumPackage/dev
Dev
|
2020-08-25 10:00:32 +02:00 |
|
|
|
6c6070e818
|
Travis with stages (#128)
* Travis in stages
* Changed ubuntu to bionic
* updated travis scripts
|
2020-08-24 14:01:56 +02:00 |
|
|
|
7cb492ef3c
|
Norm -> Norm^2
|
2020-08-23 02:07:20 +02:00 |
|
Kevin Gasperich
|
233f9d8f28
|
remove shift by S_z2_Sz (now included in diag_S_mat_elem)
|
2020-08-21 12:42:08 -05:00 |
|
Kevin Gasperich
|
770b4f6628
|
compute s_z2_sz in diag_S_mat_elem
|
2020-08-21 12:30:14 -05:00 |
|
|
|
253ec57ae0
|
Revert tests in travis
|
2020-08-07 19:33:02 +02:00 |
|
|
|
b97a6004d3
|
Update cache for travis
|
2020-08-07 19:32:36 +02:00 |
|
|
|
68c9340690
|
Merge pull request #114 from QuantumPackage/cleaning_dft
Cleaning dft with minor bugs corrections for md_sr_pbe
|
2020-08-07 16:56:49 +02:00 |
|
Emmanuel Giner
|
3b75503bc1
|
minor changes
|
2020-08-07 11:47:51 +02:00 |
|
|
|
5683fff109
|
Update EZFIO
|
2020-08-03 22:08:29 +02:00 |
|
|
|
25663a89cd
|
Fixed print_energy
|
2020-07-14 15:23:53 +02:00 |
|
Emmanuel Giner
|
2a4497d067
|
added all the angular integration grid
|
2020-06-27 13:31:29 +02:00 |
|
Emmanuel Giner
|
28605c76b9
|
added all possible angular grid points as possible choices
|
2020-06-17 13:00:09 +02:00 |
|
|
|
470addca02
|
Merge pull request #117 from amandadumi/molden_fix
Changing molden 'Atoms' label to match coordinate units
|
2020-06-16 18:00:02 +02:00 |
|
amandadumi
|
dc0d668f38
|
changing molden 'Atoms' label to match coordinate units
|
2020-06-16 10:57:24 -04:00 |
|
|
|
ebf49ce789
|
Fixed bug in deterministic PT2 for buffer size
|
2020-06-13 00:05:11 +02:00 |
|
|
|
b4bbd01574
|
Fixed determinstic PT2
|
2020-06-12 23:45:23 +02:00 |
|
Emmanuel Giner
|
0850fa6f72
|
fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
|
2020-06-08 15:17:53 +02:00 |
|
Emmanuel Giner
|
4244e0b27e
|
removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
|
2020-06-08 14:52:23 +02:00 |
|
Emmanuel Giner
|
f35faaba9c
|
fixed the ao effective potential in DFT
|
2020-06-08 14:47:19 +02:00 |
|
Emmanuel Giner
|
3987b9794d
|
removed a lot of floating point exceptions in DFT
|
2020-06-08 12:52:08 +02:00 |
|
Emmanuel Giner
|
ff15a50895
|
removed a floating point exception in routines_exc_sr_lda.irp.f
|
2020-06-08 12:24:35 +02:00 |
|
Emmanuel Giner
|
408257dbfd
|
removed a floating point exception in routines_exc_sr_lda.irp.f
|
2020-06-08 12:00:25 +02:00 |
|
Emmanuel Giner
|
7648010331
|
fixed another floating point exception in aos_in_r.irp.f
|
2020-06-08 11:55:44 +02:00 |
|
