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TApplencourt-patch-1

biblio

bugfix

cleaning_dft

cleaning_kpts

csf

daily-test

dev-broken

dev-pbc

dev-spher_harm

dev-stable

dev-stable-pt-charges

dev-stable-rdm

dev-stable-tc-scf

dev-tc

features_casscf

features_kpts

features_periodic

features_spack

gh-pages

good-dev-tc

guix

kgasperich-patch-1

kgasperich-patch-2

kpts-patch-1

macos

master

torus

trexio

v1j4y-patch-2

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2.0.0

2.1.0

2.1.1

2.1.2

v0.0-kpts

v0.1-kpts

v0.10-kpts

v0.2-kpts

v0.3-kpts

v0.4-kpts

v0.5-kpts

v0.6-kpts

v0.7-kpts

v0.8-kpts

v0.9-kpts

v2.0.0-beta

v2.1.1

v2.2.2

8f755312ab updated travis scripts Anthony Scemama 2020-08-24 13:01:41 +02:00
79be356664 Changed ubuntu to bionic Anthony Scemama 2020-08-24 12:32:23 +02:00
dc056b468e Travis in stages Anthony Scemama 2020-08-24 12:29:26 +02:00
7cb492ef3c Norm -> Norm^2 Anthony Scemama 2020-08-23 02:07:20 +02:00
233f9d8f28 remove shift by S_z2_Sz (now included in diag_S_mat_elem) Kevin Gasperich 2020-08-21 12:42:08 -05:00
770b4f6628

compute s_z2_sz in diag_S_mat_elem Kevin Gasperich 2020-08-21 12:30:14 -05:00
99aec9c8f2 added pbc basis and lattice info from Anouar Kevin Gasperich 2020-08-18 15:51:37 -05:00
c8060d6ff9

Merge pull request #125 from kgasperich/dev-real-kpts Kevin Gasperich 2020-08-07 19:20:06 -05:00
7e16ca0f78 missing type Kevin Gasperich 2020-08-07 19:18:33 -05:00
9f1f8c1c93 added comments for s2 Kevin Gasperich 2020-08-07 19:12:44 -05:00
c290454b10

Merge pull request #9 from QuantumPackage/features_kpts Kevin Gasperich 2020-08-07 19:08:22 -05:00
9f5a5a9246 Merge remote-tracking branch 'origin/dev' into features_kpts Kevin Gasperich 2020-08-07 16:53:22 -05:00
5636fdc60d cleaning Kevin Gasperich 2020-08-07 16:47:36 -05:00
253ec57ae0 Revert tests in travis Anthony Scemama 2020-08-07 19:33:02 +02:00
b97a6004d3 Update cache for travis Anthony Scemama 2020-08-07 19:32:36 +02:00
68c9340690

Merge pull request #114 from QuantumPackage/cleaning_dft Anthony Scemama 2020-08-07 16:56:49 +02:00
3b75503bc1 minor changes Emmanuel Giner 2020-08-07 11:47:51 +02:00
5683fff109 Update EZFIO Anthony Scemama 2020-08-03 22:08:29 +02:00
ae2f959b8c ezfio bytes/str fix kgasperich-patch-2 Kevin Gasperich 2020-08-03 13:34:52 -05:00
5c821e525d ezfio fix Kevin Gasperich 2020-08-03 13:02:51 -05:00
16de379562 fixed directory name in EZFIO tarball Kevin Gasperich 2020-08-03 12:15:53 -05:00
54fd13f787

Add files via upload Kevin Gasperich 2020-08-03 12:07:39 -05:00
8ba67e0169

updated ezfio Kevin Gasperich 2020-07-31 18:19:58 -05:00
7aaecc36a0

updated ezfio Kevin Gasperich 2020-07-31 18:15:18 -05:00
288c91d51d

Merge pull request #122 from kgasperich/dev-real-kpts Kevin Gasperich 2020-07-29 17:37:34 -05:00
5dd0a1c9bd fix for bytes/string conversion Kevin Gasperich 2020-07-29 17:36:28 -05:00
ff9760b136 fixed wrong type Kevin Gasperich 2020-07-29 14:12:38 -05:00
a982101a7f fixed (unused?) complex lowdin coef Kevin Gasperich 2020-07-29 14:10:05 -05:00
bd076b62a4 updated pyscf converter Kevin Gasperich 2020-07-29 14:07:03 -05:00
6512d3827f e_scf printing now works for kpts Kevin Gasperich 2020-07-29 14:04:16 -05:00
263041384e

Merge pull request #121 from kgasperich/dev-real-kpts Kevin Gasperich 2020-07-29 12:27:23 -05:00
afdc1a9205 added cleaner pyscf h5 converter Kevin Gasperich 2020-07-29 12:14:14 -05:00
239c581073 pyscf converter for molecules Kevin Gasperich 2020-07-29 11:38:55 -05:00
3806554438 d/f/g/h mo coef correct in pyscf converter for molecules Kevin Gasperich 2020-07-27 15:21:30 -05:00
418c30c2ec

Merge pull request #120 from kgasperich/dev-real-kpts Kevin Gasperich 2020-07-14 19:23:01 -05:00
50bc4b94fc fixed bug in hij from fock for singles Kevin Gasperich 2020-07-14 18:00:14 -05:00
25663a89cd Fixed print_energy Anthony Scemama 2020-07-14 15:23:53 +02:00
4d9299ad7c testing for real kpts; not clean Kevin Gasperich 2020-07-13 18:24:37 -05:00
75dbda613a cleaner k-point orbital indexing Kevin Gasperich 2020-07-13 10:52:09 -05:00
660db8abfd real davidson guess for complex Kevin Gasperich 2020-07-10 14:08:30 -05:00
c8f7f7b037 complex print_hamiltonian Kevin Gasperich 2020-07-10 14:07:53 -05:00
46fcc0116f complex diagonalize_h Kevin Gasperich 2020-07-10 14:07:30 -05:00
4349e13c93 minor change in handling of calls to diagonalize_ci Kevin Gasperich 2020-07-10 14:06:39 -05:00
45b65508d1

Merge pull request #118 from kgasperich/dev-kpts Kevin Gasperich 2020-07-07 15:26:21 -05:00
14c6eaeb74 fix kpt range and remove printing in cisd Kevin Gasperich 2020-07-06 16:10:44 -05:00
2e2c403b16 starting cisd complex Kevin Gasperich 2020-07-02 15:02:22 -05:00
9e0e696e69 cis kpts fix Kevin Gasperich 2020-07-02 12:12:29 -05:00
f71086571b CIS kpts Kevin Gasperich 2020-07-02 10:48:20 -05:00
5d0a54d30b separate CIS for kpts Kevin Gasperich 2020-07-02 10:46:52 -05:00
d2dc64c422 complex cis and cisd Kevin Gasperich 2020-07-01 13:20:35 -05:00
10bcd38c45 complex print_energy Kevin Gasperich 2020-07-01 13:07:09 -05:00
6a4659bc10 placeholder to prevent warning about out values not assigned Kevin Gasperich 2020-07-01 13:06:24 -05:00
2a4497d067 added all the angular integration grid Emmanuel Giner 2020-06-27 13:31:29 +02:00
cffb5cd7f6 set default nuclei/is_complex in converter Kevin Gasperich 2020-06-24 16:00:37 -05:00
9242555008 conditional in selection for mo_num_per_kpt Kevin Gasperich 2020-06-23 16:44:20 -05:00
008fc4be2b fixed byte vs str handling in converter Kevin Gasperich 2020-06-23 13:09:26 -05:00
1b298d083d added lin_dep_cutoff in complex calls Kevin Gasperich 2020-06-23 11:11:36 -05:00
83ecf1ee2e modifications for kpts Kevin Gasperich 2020-06-22 10:51:33 -05:00
7ae3ab4379 cleaning after dev merge Kevin Gasperich 2020-06-17 13:16:00 -05:00
28605c76b9 added all possible angular grid points as possible choices Emmanuel Giner 2020-06-17 13:00:09 +02:00
470addca02

Merge pull request #117 from amandadumi/molden_fix Anthony Scemama 2020-06-16 18:00:02 +02:00
7b62b1be2e

Merge pull request #8 from kgasperich/dev Kevin Gasperich 2020-06-16 10:40:17 -05:00
464a6d70c4 resolved dev kpts merge Kevin Gasperich 2020-06-16 10:38:27 -05:00
dc0d668f38 changing molden 'Atoms' label to match coordinate units amandadumi 2020-06-16 10:57:24 -04:00
97b20c71c9

Merge pull request #6 from QuantumPackage/dev Kevin Gasperich 2020-06-15 14:58:38 -05:00
ebf49ce789 Fixed bug in deterministic PT2 for buffer size Anthony Scemama 2020-06-13 00:05:11 +02:00
b4bbd01574 Fixed determinstic PT2 Anthony Scemama 2020-06-12 23:45:23 +02:00
c94ec826cc

fixed transformation (#116) Kevin Gasperich 2020-06-11 13:48:55 -05:00
d3286b7e49 remove green from base (untested) Kevin Gasperich 2020-06-11 13:45:24 -05:00
35773160b0

Merge pull request #4 from kgasperich/features_green Kevin Gasperich 2020-06-11 13:42:50 -05:00
0899ab1bc6

Merge branch 'features_kpts' into features_green Kevin Gasperich 2020-06-11 13:37:31 -05:00
335386fa78 fixed integral transformation; added complex fcidump; fixed kpts bitmasks Kevin Gasperich 2020-06-11 13:32:24 -05:00
0850fa6f72 fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f Emmanuel Giner 2020-06-08 15:17:53 +02:00
4244e0b27e removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f Emmanuel Giner 2020-06-08 14:52:23 +02:00
f35faaba9c fixed the ao effective potential in DFT Emmanuel Giner 2020-06-08 14:44:10 +02:00
3987b9794d removed a lot of floating point exceptions in DFT Emmanuel Giner 2020-06-08 12:52:08 +02:00
ff15a50895 removed a floating point exception in routines_exc_sr_lda.irp.f Emmanuel Giner 2020-06-08 12:24:35 +02:00
408257dbfd removed a floating point exception in routines_exc_sr_lda.irp.f Emmanuel Giner 2020-06-08 12:00:25 +02:00
7648010331 fixed another floating point exception in aos_in_r.irp.f Emmanuel Giner 2020-06-08 11:55:44 +02:00
47528188b5 fixed floating point exception in AOs Emmanuel Giner 2020-06-08 11:50:41 +02:00
48b0952b55 removed floating points exceptions in DFT Emmanuel Giner 2020-06-06 18:07:26 +02:00
125294a05a

Merge pull request #112 from QuantumPackage/dev Emmanuel Giner 2020-06-06 17:30:40 +02:00
652486336e Added ZaPa-NR basis sets Anthony Scemama 2020-06-05 17:04:01 +02:00
ae01d339df Moved lin_dep_cutoff Anthony Scemama 2020-06-04 18:27:44 +02:00
fee0ae8680 better mo transformation Kevin Gasperich 2020-06-02 18:17:15 -05:00
1c14b837c2 int type Kevin Gasperich 2020-06-02 18:16:36 -05:00
fc8abcbf0a minor fix Kevin Gasperich 2020-06-02 16:10:16 -05:00
227c139895 smaller three to four index transformation Kevin Gasperich 2020-06-02 13:36:00 -05:00
0fd6eb3897 updated green for qp2 Kevin Gasperich 2020-06-03 16:13:16 -05:00
ca02099f86

Merge pull request #111 from kgasperich/features_kpts Kevin Gasperich 2020-06-02 18:18:35 -05:00
0524741d09 better mo transformation Kevin Gasperich 2020-06-02 18:17:15 -05:00
095d5cf252 int type Kevin Gasperich 2020-06-02 18:16:36 -05:00
9beef1669e minor fix Kevin Gasperich 2020-06-02 16:10:16 -05:00
611f7d602d smaller three to four index transformation Kevin Gasperich 2020-06-02 13:36:00 -05:00
25d0cbaa75 complex to double in ezfio Kevin Gasperich 2020-06-02 11:59:14 -05:00
1daadf2dcf added gf module; initial commit Kevin Gasperich 2020-06-02 11:55:33 -05:00
ac4a83aaea

Merge pull request #2 from QuantumPackage/features_kpts Kevin Gasperich 2020-05-29 10:41:13 -05:00
bf3c4e5389

Merge branch 'features_kpts' into features_kpts Kevin Gasperich 2020-05-29 10:22:27 -05:00
bc044948b3

Merge pull request #106 from QuantumPackage/kgasperich-patch-1 Kevin Gasperich 2020-05-29 10:19:45 -05:00
20eb52b2b0

cleanup and add FREE mo_integrals_map_2 kgasperich-patch-1 Kevin Gasperich 2020-05-28 17:57:34 -05:00